Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-67910.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= 67912. 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 19-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-octanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=25,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=25,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.905 8.06424 6.67567 F -1.75209 11.0042 3.03586 F 2.29631 9.2588 -0.10003 O 1.1823 8.3231 4.44376 N 1.08887 11.26155 5.00216 N 2.34539 11.04702 5.44034 N 2.23018 12.96597 4.24775 N -0.46917 7.32127 6.50481 N 3.56077 4.03188 12.06019 C 2.98583 12.09576 4.9631 C 1.04337 12.40334 4.29051 C 0.04121 10.30315 5.22938 C 0.0607 9.13144 4.21926 C -1.25124 8.29939 4.3784 C -1.23637 7.07098 3.46812 C -1.41665 7.87252 5.80572 C -2.17277 7.35091 8.05104 C -0.87259 7.02249 7.7859 C 2.81305 4.54258 11.33733 C 0.07391 6.39368 8.71218 C -0.17436 6.35332 10.08697 C 0.71754 5.74644 10.94945 C 1.88825 5.17012 10.44822 C 2.1502 5.21359 9.07695 C 1.2495 5.8201 8.2214 C 0.16908 9.64218 2.79499 C 1.20709 9.217 1.97298 C 1.28929 9.68402 0.67407 C 0.36948 10.57038 0.14497 C -0.6667 11.00705 0.95791 C -0.74467 10.53791 2.25333 H 4.03724 12.24222 5.14432 H 0.13376 12.7701 3.84409 H 1.06442 7.91494 5.3148 H -2.08782 8.94521 4.10964 H -2.73258 7.19183 8.95606 H -1.06406 6.81717 10.49009 H 0.52216 5.72115 12.01169 H 3.05675 4.76969 8.69177 H 1.44445 5.84969 7.15963 H 1.94572 8.53285 2.35865 H 0.47246 10.91154 -0.87415 H -1.40921 11.70714 0.60447 H -0.91099 10.82617 5.18306 H 0.17414 9.90105 6.23136 H -0.36985 6.455 3.69907 H -2.13862 6.478 3.60878 H -1.17804 7.37289 2.42391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 estimate D2E/DX2 ! ! R2 R(1,17) 1.7137 estimate D2E/DX2 ! ! R3 R(2,31) 1.3582 estimate D2E/DX2 ! ! R4 R(3,28) 1.3395 estimate D2E/DX2 ! ! R5 R(4,13) 1.4006 estimate D2E/DX2 ! ! R6 R(4,34) 0.9691 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3462 estimate D2E/DX2 ! ! R9 R(5,12) 1.438 estimate D2E/DX2 ! ! R10 R(6,10) 1.3182 estimate D2E/DX2 ! ! R11 R(7,10) 1.3565 estimate D2E/DX2 ! ! R12 R(7,11) 1.3141 estimate D2E/DX2 ! ! R13 R(8,16) 1.3001 estimate D2E/DX2 ! ! R14 R(8,18) 1.3759 estimate D2E/DX2 ! ! R15 R(9,19) 1.1586 estimate D2E/DX2 ! ! R16 R(10,32) 1.0769 estimate D2E/DX2 ! ! R17 R(11,33) 1.0776 estimate D2E/DX2 ! ! R18 R(12,13) 1.5471 estimate D2E/DX2 ! ! R19 R(12,44) 1.0874 estimate D2E/DX2 ! ! R20 R(12,45) 1.0878 estimate D2E/DX2 ! ! R21 R(13,14) 1.5617 estimate D2E/DX2 ! ! R22 R(13,26) 1.5169 estimate D2E/DX2 ! ! R23 R(14,15) 1.529 estimate D2E/DX2 ! ! R24 R(14,16) 1.4989 estimate D2E/DX2 ! ! R25 R(14,35) 1.0905 estimate D2E/DX2 ! ! R26 R(15,46) 1.0879 estimate D2E/DX2 ! ! R27 R(15,47) 1.0888 estimate D2E/DX2 ! ! R28 R(15,48) 1.0885 estimate D2E/DX2 ! ! R29 R(17,18) 1.367 estimate D2E/DX2 ! ! R30 R(17,36) 1.076 estimate D2E/DX2 ! ! R31 R(18,20) 1.466 estimate D2E/DX2 ! ! R32 R(19,23) 1.4281 estimate D2E/DX2 ! ! R33 R(20,21) 1.3976 estimate D2E/DX2 ! ! R34 R(20,25) 1.3971 estimate D2E/DX2 ! ! R35 R(21,22) 1.3812 estimate D2E/DX2 ! ! R36 R(21,37) 1.0813 estimate D2E/DX2 ! ! R37 R(22,23) 1.3978 estimate D2E/DX2 ! ! R38 R(22,38) 1.0804 estimate D2E/DX2 ! ! R39 R(23,24) 1.3967 estimate D2E/DX2 ! ! R40 R(24,25) 1.3824 estimate D2E/DX2 ! ! R41 R(24,39) 1.0804 estimate D2E/DX2 ! ! R42 R(25,40) 1.0799 estimate D2E/DX2 ! ! R43 R(26,27) 1.3907 estimate D2E/DX2 ! ! R44 R(26,31) 1.3895 estimate D2E/DX2 ! ! R45 R(27,28) 1.3828 estimate D2E/DX2 ! ! R46 R(27,41) 1.0781 estimate D2E/DX2 ! ! R47 R(28,29) 1.3826 estimate D2E/DX2 ! ! R48 R(29,30) 1.3875 estimate D2E/DX2 ! ! R49 R(29,42) 1.0796 estimate D2E/DX2 ! ! R50 R(30,31) 1.38 estimate D2E/DX2 ! ! R51 R(30,43) 1.08 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4202 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8418 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7765 estimate D2E/DX2 ! ! A4 A(6,5,12) 121.4481 estimate D2E/DX2 ! ! A5 A(11,5,12) 128.6243 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.0392 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1976 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2748 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.509 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.439 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0502 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4755 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.426 estimate D2E/DX2 ! ! A14 A(7,11,33) 127.096 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.1047 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.1007 estimate D2E/DX2 ! ! A17 A(5,12,45) 107.6307 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3342 estimate D2E/DX2 ! ! A19 A(13,12,45) 108.6576 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.9075 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0299 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4197 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.714 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0497 estimate D2E/DX2 ! ! A25 A(12,13,26) 111.0341 estimate D2E/DX2 ! ! A26 A(14,13,26) 109.5779 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.0518 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.9664 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6871 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.8273 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.6658 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5833 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.6485 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6451 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.919 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5417 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.6254 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7342 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.7369 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.5282 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.5331 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9502 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.497 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0346 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4803 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4816 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2797 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8279 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8924 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8128 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0323 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1445 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8726 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.496 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.629 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0173 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2287 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7538 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9379 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6425 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.4195 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7277 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0798 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1911 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.3557 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4169 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.2273 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.7591 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5993 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.639 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7078 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.85 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.442 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3173 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0231 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6577 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0259 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.7146 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2588 estimate D2E/DX2 ! ! A81 A(2,31,26) 118.9796 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7782 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2267 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8847 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1498 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.037 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.648 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.36 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1576 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 65.799 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.6264 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.6467 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.3691 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2655 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5007 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.9717 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -176.019 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.5101 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -80.8516 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 156.6742 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 39.1842 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 94.2038 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -28.2704 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -145.7605 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.1344 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.386 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1518 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6636 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3826 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8227 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2986 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.9807 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.5917 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.9549 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 69.1304 estimate D2E/DX2 ! ! D31 D(5,12,13,14) -169.6209 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -48.7841 estimate D2E/DX2 ! ! D33 D(44,12,13,4) -169.6489 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -48.4002 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 72.4366 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -50.3163 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 70.9324 estimate D2E/DX2 ! ! D38 D(45,12,13,26) -168.2308 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -55.0243 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 66.7466 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -175.106 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -176.0352 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -54.2644 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 63.8831 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 62.241 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -175.9881 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -57.8407 estimate D2E/DX2 ! ! D48 D(4,13,26,27) 3.6727 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -176.4521 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 123.5816 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -56.5432 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -115.8936 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 63.9816 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.9357 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.0963 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6127 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -63.9163 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.2443 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.5353 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.8348 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.0047 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2863 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 131.9394 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.4065 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -105.5632 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 74.0908 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 14.3471 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.9989 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6083 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.9188 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7672 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5433 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.0181 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -15.0168 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.7052 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.2599 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.3387 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.8427 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6267 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.1919 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.5193 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0422 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4467 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.9919 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3528 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7904 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4762 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9614 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9583 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1077 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5158 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3348 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8647 estimate D2E/DX2 ! ! D94 D(19,23,24,39) 0.0018 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.285 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8521 estimate D2E/DX2 ! ! D97 D(23,24,25,20) 0.0042 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.5524 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8659 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.3093 estimate D2E/DX2 ! ! D101 D(13,26,27,28) 179.5973 estimate D2E/DX2 ! ! D102 D(13,26,27,41) -0.9778 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.2842 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1407 estimate D2E/DX2 ! ! D105 D(13,26,31,2) 1.867 estimate D2E/DX2 ! ! D106 D(13,26,31,30) -179.6005 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -178.2542 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.2783 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.8783 estimate D2E/DX2 ! ! D110 D(26,27,28,29) -0.0267 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7029 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4456 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.7928 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.2827 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.3558 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8659 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.3592 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.3321 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8609 estimate D2E/DX2 ! ! D120 D(42,29,30,43) -0.1696 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 178.5959 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0469 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -1.103 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.6521 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064238 6.675673 2 9 0 -1.752087 11.004201 3.035856 3 9 0 2.296313 9.258796 -0.100034 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047025 5.440343 7 7 0 2.230184 12.965967 4.247755 8 7 0 -0.469174 7.321272 6.504812 9 7 0 3.560772 4.031875 12.060191 10 6 0 2.985825 12.095759 4.963096 11 6 0 1.043372 12.403341 4.290505 12 6 0 0.041209 10.303145 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070979 3.468120 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172769 7.350911 8.051038 18 6 0 -0.872587 7.022493 7.785896 19 6 0 2.813049 4.542581 11.337335 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746438 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213589 9.076947 25 6 0 1.249503 5.820102 8.221399 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207092 9.217003 1.972980 28 6 0 1.289286 9.684024 0.674068 29 6 0 0.369475 10.570379 0.144972 30 6 0 -0.666697 11.007048 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037243 12.242218 5.144321 33 1 0 0.133764 12.770097 3.844093 34 1 0 1.064421 7.914943 5.314798 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732583 7.191830 8.956063 37 1 0 -1.064056 6.817174 10.490091 38 1 0 0.522158 5.721150 12.011692 39 1 0 3.056753 4.769686 8.691772 40 1 0 1.444446 5.849693 7.159628 41 1 0 1.945717 8.532847 2.358650 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409210 11.707138 0.604465 44 1 0 -0.910991 10.826166 5.183064 45 1 0 0.174140 9.901055 6.231360 46 1 0 -0.369853 6.455000 3.699069 47 1 0 -2.138621 6.477998 3.608782 48 1 0 -1.178043 7.372887 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664167 4.216764 4.771023 0.000000 5 N 5.382796 3.464626 5.612601 2.992487 0.000000 6 N 6.163573 4.751070 5.822023 3.125009 1.347904 7 N 7.502791 4.601707 5.714084 4.763681 2.185579 8 N 2.552343 5.219529 7.417945 2.824702 4.495693 9 N 9.330554 12.580875 13.296264 9.059897 10.401648 10 C 7.340840 5.230063 5.844576 4.213708 2.072645 11 C 6.332970 3.368431 5.543903 4.085476 1.346184 12 C 3.972986 2.918725 5.880379 2.416576 1.437974 13 C 3.996036 2.862491 4.865230 1.400642 2.491468 14 C 2.840364 3.060933 5.793273 2.434532 3.826175 15 C 3.749575 3.990370 5.477051 2.893033 5.031986 16 C 1.734580 4.194292 7.112369 2.968581 4.290553 17 C 1.713660 6.218967 9.489610 5.021360 5.935239 18 C 2.539398 6.260224 8.788110 4.133278 5.437473 19 C 8.174918 11.467674 12.382371 8.029509 9.394241 20 C 3.976433 7.537360 9.529065 4.813582 6.204075 21 C 4.692614 8.592914 10.877552 6.129141 7.179262 22 C 6.063021 9.816728 11.701296 7.012787 8.119399 23 C 6.751543 10.110971 11.320310 6.818589 8.210001 24 C 6.280714 9.233298 10.030056 5.663241 7.369404 25 C 4.968434 7.923022 9.064584 4.532114 6.324449 26 C 5.196111 2.367274 3.612934 2.342014 2.887894 27 C 6.352442 3.616700 2.342122 2.627631 3.656509 28 C 7.499002 4.070732 1.339461 4.009260 4.610977 29 C 7.723536 3.611985 2.343711 4.918388 4.958579 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508466 1.358187 4.052408 3.662860 3.382542 32 H 8.245928 6.284477 6.279722 4.899075 3.110435 33 H 6.276708 2.707041 5.706311 4.608120 2.128161 34 H 4.198880 4.761282 5.713484 0.969118 3.361266 35 H 2.833449 2.346312 6.086073 3.345492 4.031551 36 H 2.447653 7.109458 10.562909 6.080042 6.841016 37 H 4.415205 8.577307 11.375603 6.623594 7.382749 38 H 6.760813 10.660603 12.741918 8.029911 8.952695 39 H 7.103609 9.694509 9.900820 5.846874 7.722051 40 H 4.904705 7.334321 8.065380 3.682716 5.836890 41 H 6.510435 4.498884 2.587479 2.230360 3.894628 42 H 8.747240 4.499481 2.580168 5.956852 5.918907 43 H 7.236552 2.554084 4.496843 5.736534 5.077271 44 H 3.719168 2.312929 6.376094 3.345704 2.054688 45 H 3.612815 3.890826 6.708403 2.588784 2.049053 46 H 4.228097 4.800589 5.422444 2.540386 5.189299 47 H 3.536852 4.578664 6.415356 3.889745 5.936377 48 H 4.640885 3.726988 4.690215 3.248680 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651573 0.000000 9 N 9.721722 11.942471 7.610705 0.000000 10 C 1.318245 1.356454 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746162 11.695587 2.078487 12 C 2.430450 3.584108 3.283104 9.918471 3.457620 13 C 3.221844 4.405795 2.963318 9.986808 4.230461 14 C 4.648974 5.823605 2.467781 10.018830 5.719008 15 C 5.703293 6.883000 3.142090 10.299144 6.731290 16 C 4.935975 6.455216 1.300120 8.868126 6.158531 17 C 6.394584 8.085778 2.300854 7.743565 7.658986 18 C 5.661609 7.580931 1.375931 6.846026 6.970909 19 C 8.792100 11.025212 6.468956 1.158633 9.884901 20 C 6.125205 8.232591 2.455164 5.380106 7.419473 21 C 7.069027 9.143598 3.722329 4.820156 8.319644 22 C 7.816418 9.966064 4.862431 3.501060 9.016399 23 C 7.734717 9.966843 5.073005 2.586768 8.902570 24 C 6.876915 9.133830 4.233121 3.505127 8.061409 25 C 6.021292 8.234984 2.855527 4.824525 7.281155 26 C 3.702398 4.172073 4.422302 11.350023 4.319114 27 C 4.082560 4.502893 5.190488 11.583488 4.515741 28 C 5.068579 4.942436 6.532408 12.913181 5.204851 29 C 5.672069 5.102343 7.190799 13.960976 5.690904 30 C 5.400594 4.801286 6.662736 13.776252 5.528806 31 C 4.468185 4.327003 5.338327 12.531551 4.866859 32 H 2.092486 2.143153 6.809878 10.745511 1.076927 33 H 3.226183 2.143895 6.093657 12.474180 3.137061 34 H 3.386232 5.292488 2.029900 8.173758 4.614619 35 H 5.083474 5.901757 3.315725 10.920563 6.032929 36 H 7.280699 8.951976 3.338923 7.695924 8.525989 37 H 7.417269 9.360899 4.060843 5.622467 8.649432 38 H 8.652845 10.755624 5.819696 3.476949 9.817739 39 H 7.105126 9.360103 4.870888 3.484917 8.220669 40 H 5.547963 7.729020 2.501254 5.639044 6.798084 41 H 3.997206 4.827234 4.948765 10.816055 4.534237 42 H 6.587793 5.791732 8.259890 14.972129 6.464736 43 H 6.157796 5.301264 7.411719 14.657559 6.202018 44 H 3.273982 3.914145 3.771804 10.651475 4.104318 45 H 2.579391 4.189951 2.672809 8.938222 3.785603 46 H 5.611706 7.032350 2.938109 9.551424 6.684048 47 H 6.658598 7.847833 3.447485 10.482982 7.723558 48 H 5.917151 6.798893 4.142329 11.246180 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531728 1.561680 0.000000 15 C 5.857270 3.896299 2.547962 1.528993 0.000000 16 C 5.373629 2.892306 2.506853 1.498936 2.477774 17 C 7.071932 4.645333 4.779250 3.903467 4.685974 18 C 6.696431 4.258339 4.247306 3.658529 4.333345 19 C 10.704257 8.841621 8.905061 8.891499 9.204081 20 C 7.523767 5.235918 5.261356 4.916232 5.447542 21 C 8.466680 6.264484 6.496408 6.126550 6.741819 22 C 9.421365 7.344399 7.562092 7.319312 7.844903 23 C 9.536813 7.549555 7.604736 7.516075 7.880246 24 C 8.707906 6.719758 6.581241 6.570253 6.810114 25 C 7.670297 5.523568 5.328731 5.212406 5.507985 26 C 3.259589 2.525762 1.516947 2.515474 3.006572 27 C 3.943409 3.625349 2.523350 3.559703 3.579295 28 C 4.531421 4.763603 3.792511 4.700384 4.584065 29 C 4.582503 5.102001 4.331937 5.070116 5.086043 30 C 3.997517 4.386579 3.831888 4.401464 4.703010 31 C 3.290443 3.087007 2.547867 3.127864 3.706355 32 H 3.117407 4.442469 5.132790 6.640830 7.573791 33 H 1.077581 2.830804 3.658671 4.710732 5.873547 34 H 4.603839 2.599571 1.920297 2.527236 3.068569 35 H 4.668593 2.762352 2.159361 1.090497 2.156212 36 H 7.948906 5.591274 5.831112 4.937207 5.689533 37 H 8.607054 6.406921 6.778221 6.291638 7.028669 38 H 10.224484 8.199128 8.518514 8.249808 8.826498 39 H 9.038669 7.190327 6.928539 7.044340 7.142364 40 H 7.165405 5.052539 4.618487 4.582895 4.722872 41 H 4.418938 3.873270 2.715413 3.788727 3.673368 42 H 5.406020 6.148922 5.411200 6.114231 6.043617 43 H 4.481824 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178345 2.673550 4.141054 45 H 3.283888 1.087797 2.157249 2.833814 4.199328 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691456 3.500068 2.167305 1.088796 48 H 5.807264 4.235994 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718652 6.598852 5.687407 0.000000 20 C 3.585557 2.530009 1.466034 4.221483 0.000000 21 C 4.709604 3.022228 2.496052 3.710362 1.397613 22 C 5.960954 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428138 2.793348 24 C 5.522067 4.930382 3.751822 2.449281 2.415918 25 C 4.142015 3.752911 2.477635 3.712922 1.397100 26 C 3.835456 6.193561 5.732099 10.294082 6.750920 27 C 4.835448 7.200594 6.552170 10.588695 7.394056 28 C 6.077622 8.476375 7.895286 11.935726 8.770105 29 C 6.520181 8.906956 8.515511 12.945053 9.535681 30 C 5.821420 8.120838 7.908250 12.713393 9.053193 31 C 4.491694 6.768296 6.556202 11.450782 7.717603 32 H 7.019730 8.422478 7.637400 9.956731 7.914735 33 H 5.498908 7.237821 7.041698 11.446365 8.022501 34 H 2.529528 4.276043 3.264168 7.120497 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731867 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397059 39 H 6.161834 5.866955 4.619033 2.666453 3.396344 40 H 3.756430 4.016530 2.671388 4.586377 2.141196 41 H 4.860436 7.124758 6.299127 9.863634 6.960391 42 H 7.577931 9.966659 9.588025 13.970053 10.605075 43 H 6.461997 8.660900 8.591089 13.577660 9.806502 44 H 3.060620 4.679183 4.609136 9.551281 5.750791 45 H 2.612798 3.914389 3.434871 7.857994 4.297229 46 H 2.746479 4.795080 4.156554 8.493016 5.033087 47 H 2.700462 4.527337 4.398590 9.380587 5.563008 48 H 3.426836 5.714410 5.382093 10.168015 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006719 9.053886 9.029219 7.937268 6.724694 27 C 8.714699 9.636470 9.416524 8.208722 7.112206 28 C 10.091513 11.018848 10.782770 9.556900 8.479014 29 C 10.813082 11.837583 11.731428 10.566284 9.411071 30 C 10.258622 11.376335 11.430810 10.364255 9.128771 31 C 8.899550 10.035875 10.144044 9.126354 7.864620 32 H 8.766215 9.322828 9.097478 8.272129 7.647449 33 H 8.957875 10.007933 10.220196 9.410078 8.289036 34 H 5.171741 6.047485 5.879181 4.757099 3.587610 35 H 6.790269 8.055138 8.380815 7.520632 6.149031 36 H 2.920029 4.238647 5.259846 5.269686 4.275322 37 H 1.081306 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080355 2.148094 3.394239 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142610 40 H 3.382828 3.860288 3.387272 2.139819 1.079924 41 H 8.304941 9.114515 8.760843 7.496319 6.497348 42 H 11.888733 12.904880 12.773583 11.589037 10.452538 43 H 10.959297 12.127316 12.268064 11.252489 9.987173 44 H 6.678121 7.855380 8.218790 7.485601 6.241786 45 H 5.251060 6.310034 6.565201 5.828765 4.665923 46 H 6.391705 7.365633 7.231941 6.067399 4.845294 47 H 6.770586 7.910645 8.043889 7.063534 5.760942 48 H 7.795472 8.883884 8.868135 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217191 5.837704 6.421920 6.417064 33 H 3.299347 4.156630 4.572542 4.310199 3.475502 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873790 4.939439 4.025437 36 H 7.237587 8.269572 9.538234 9.933412 9.099131 37 H 8.289501 9.135561 10.493396 11.097885 10.419950 38 H 10.022310 10.652036 12.034724 12.820194 12.310163 39 H 8.176301 8.266924 9.568607 10.673204 10.610435 40 H 5.921113 6.188411 7.535825 8.523253 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894344 3.393714 2.137986 1.079632 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875977 4.168971 5.145557 5.204555 4.236071 45 H 3.446107 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618674 4.725460 5.487673 5.321954 47 H 3.999977 4.622964 5.535494 5.919131 5.450317 48 H 2.664987 3.048438 3.806708 4.220467 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878341 4.148059 0.000000 34 H 4.418747 5.252813 5.157675 0.000000 35 H 2.790452 7.032584 4.431222 3.528523 0.000000 36 H 7.750784 9.266409 8.091060 5.310268 5.194024 37 H 9.043787 9.166876 9.002297 5.702558 6.803440 38 H 10.955894 10.101531 10.795748 7.067897 8.924628 39 H 9.443342 8.329736 9.800532 5.026528 8.055901 40 H 7.130450 7.186685 7.784770 2.795188 5.600138 41 H 3.357011 5.088603 4.841901 3.145997 4.416493 42 H 3.376704 7.120419 5.082396 6.901673 5.937982 43 H 2.127786 7.110587 3.742438 6.533516 4.513869 44 H 2.948576 5.147011 2.581322 3.520629 2.464787 45 H 4.132131 4.646102 3.732570 2.361637 3.245275 46 H 4.347501 7.416410 6.336806 2.607519 3.053048 47 H 4.501467 8.586350 6.693998 3.903176 2.518046 48 H 3.199103 7.636112 5.733029 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283845 0.000000 40 H 4.740895 4.280255 4.940614 2.472532 0.000000 41 H 8.198212 8.838699 10.154476 7.450115 5.522678 42 H 10.988249 12.176645 13.891995 11.657951 9.545085 43 H 9.585850 11.034332 13.026399 11.553251 9.242466 44 H 5.546361 6.652818 8.645534 8.045805 5.849801 45 H 4.817981 5.401874 7.141776 6.379187 4.346135 46 H 5.810456 6.836013 8.392492 6.285618 3.953928 47 H 5.427316 6.972958 8.846551 7.466393 5.083468 48 H 6.717019 8.086101 9.876457 7.999762 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521894 0.000000 44 H 4.625733 6.213779 4.689126 0.000000 45 H 4.473071 7.183198 6.118078 1.769820 0.000000 46 H 3.387630 6.440852 6.183995 4.647813 4.310884 47 H 4.739942 6.824274 6.074691 4.784559 4.893271 48 H 3.332813 5.111111 4.706332 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114276250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716250429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2328 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1373 33. Error on total polarization charges = 0.00971 SCF Done: E(RPW6B95D3) = -1797.55748704 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30952 -24.91531 -24.90195 -19.32203 -14.57153 Alpha occ. eigenvalues -- -14.50535 -14.50248 -14.48757 -14.47327 -10.40446 Alpha occ. eigenvalues -- -10.40030 -10.39669 -10.39453 -10.37493 -10.36565 Alpha occ. eigenvalues -- -10.36012 -10.36001 -10.35814 -10.35457 -10.35363 Alpha occ. eigenvalues -- -10.34656 -10.34225 -10.34068 -10.33820 -10.33754 Alpha occ. eigenvalues -- -10.33129 -10.33128 -10.32860 -10.32827 -10.32517 Alpha occ. eigenvalues -- -10.30441 -8.09708 -6.03378 -6.03031 -6.02774 Alpha occ. eigenvalues -- -1.27174 -1.26463 -1.11625 -1.07569 -1.01672 Alpha occ. eigenvalues -- -0.94351 -0.93824 -0.91034 -0.90925 -0.87610 Alpha occ. eigenvalues -- -0.85547 -0.84182 -0.82854 -0.80482 -0.79413 Alpha occ. eigenvalues -- -0.78446 -0.76790 -0.75833 -0.70033 -0.68593 Alpha occ. eigenvalues -- -0.67028 -0.65909 -0.65260 -0.65017 -0.63002 Alpha occ. eigenvalues -- -0.61876 -0.61534 -0.58515 -0.58376 -0.56732 Alpha occ. eigenvalues -- -0.56174 -0.55818 -0.54449 -0.54066 -0.52258 Alpha occ. eigenvalues -- -0.51199 -0.50518 -0.49985 -0.49259 -0.48972 Alpha occ. eigenvalues -- -0.48264 -0.47974 -0.47153 -0.46503 -0.46304 Alpha occ. eigenvalues -- -0.45580 -0.45468 -0.45126 -0.44594 -0.44246 Alpha occ. eigenvalues -- -0.43393 -0.42724 -0.42528 -0.42225 -0.40492 Alpha occ. eigenvalues -- -0.40263 -0.39679 -0.39591 -0.38853 -0.38454 Alpha occ. eigenvalues -- -0.37954 -0.37776 -0.37210 -0.36549 -0.36050 Alpha occ. eigenvalues -- -0.35363 -0.35180 -0.32191 -0.31897 -0.30690 Alpha occ. eigenvalues -- -0.30517 -0.30258 -0.29984 -0.28830 -0.28357 Alpha occ. eigenvalues -- -0.27454 -0.25985 -0.24794 Alpha virt. eigenvalues -- -0.06024 -0.02909 -0.01593 -0.01001 0.00378 Alpha virt. eigenvalues -- 0.01625 0.01795 0.04018 0.04198 0.06283 Alpha virt. eigenvalues -- 0.08722 0.09434 0.10641 0.11105 0.11402 Alpha virt. eigenvalues -- 0.12707 0.13330 0.13746 0.14252 0.14938 Alpha virt. eigenvalues -- 0.15595 0.15793 0.16499 0.16558 0.17500 Alpha virt. eigenvalues -- 0.17723 0.18156 0.18425 0.18857 0.18975 Alpha virt. eigenvalues -- 0.19291 0.19966 0.20495 0.21323 0.22114 Alpha virt. eigenvalues -- 0.23129 0.23742 0.24143 0.24365 0.25258 Alpha virt. eigenvalues -- 0.26034 0.26772 0.27898 0.28055 0.28816 Alpha virt. eigenvalues -- 0.29592 0.30264 0.31241 0.31535 0.32840 Alpha virt. eigenvalues -- 0.33468 0.33527 0.34784 0.35500 0.36907 Alpha virt. eigenvalues -- 0.37888 0.39312 0.39685 0.40800 0.41320 Alpha virt. eigenvalues -- 0.44325 0.44528 0.45323 0.46110 0.48530 Alpha virt. eigenvalues -- 0.49564 0.50142 0.50550 0.51254 0.52036 Alpha virt. eigenvalues -- 0.52233 0.53028 0.53447 0.53897 0.54395 Alpha virt. eigenvalues -- 0.55043 0.55154 0.55935 0.56445 0.56671 Alpha virt. eigenvalues -- 0.57141 0.57911 0.58077 0.58697 0.59010 Alpha virt. eigenvalues -- 0.59373 0.59440 0.59896 0.60126 0.60618 Alpha virt. eigenvalues -- 0.61040 0.61389 0.62358 0.62665 0.63133 Alpha virt. eigenvalues -- 0.63765 0.63953 0.65563 0.65997 0.66666 Alpha virt. eigenvalues -- 0.66745 0.67230 0.68052 0.68306 0.69654 Alpha virt. eigenvalues -- 0.70098 0.70471 0.71143 0.71959 0.73166 Alpha virt. eigenvalues -- 0.73474 0.74175 0.75263 0.75948 0.76857 Alpha virt. eigenvalues -- 0.77475 0.78267 0.78864 0.79058 0.79444 Alpha virt. eigenvalues -- 0.79830 0.80249 0.80384 0.81220 0.81672 Alpha virt. eigenvalues -- 0.82058 0.82539 0.82907 0.83066 0.84427 Alpha virt. eigenvalues -- 0.84755 0.84886 0.85231 0.86056 0.86709 Alpha virt. eigenvalues -- 0.87014 0.87713 0.87958 0.88372 0.89346 Alpha virt. eigenvalues -- 0.89611 0.89726 0.90360 0.90666 0.92276 Alpha virt. eigenvalues -- 0.93144 0.93786 0.94219 0.94532 0.96034 Alpha virt. eigenvalues -- 0.96339 0.96632 0.96930 0.98845 0.99502 Alpha virt. eigenvalues -- 1.00721 1.01074 1.02295 1.02607 1.03322 Alpha virt. eigenvalues -- 1.04603 1.05193 1.06138 1.07828 1.10355 Alpha virt. eigenvalues -- 1.11141 1.11674 1.12900 1.13445 1.14238 Alpha virt. eigenvalues -- 1.14588 1.14871 1.17080 1.18223 1.18673 Alpha virt. eigenvalues -- 1.19945 1.20008 1.20883 1.21476 1.22156 Alpha virt. eigenvalues -- 1.23552 1.23925 1.25722 1.26496 1.27504 Alpha virt. eigenvalues -- 1.28124 1.29989 1.31053 1.31277 1.32671 Alpha virt. eigenvalues -- 1.33043 1.34098 1.35034 1.35495 1.36329 Alpha virt. eigenvalues -- 1.37142 1.37369 1.37555 1.37961 1.38279 Alpha virt. eigenvalues -- 1.38729 1.39410 1.40517 1.41054 1.41663 Alpha virt. eigenvalues -- 1.43855 1.43986 1.44764 1.46760 1.47128 Alpha virt. eigenvalues -- 1.47956 1.48992 1.49433 1.50099 1.50819 Alpha virt. eigenvalues -- 1.52260 1.52590 1.52903 1.54478 1.55693 Alpha virt. eigenvalues -- 1.57767 1.58746 1.59451 1.61186 1.63629 Alpha virt. eigenvalues -- 1.64291 1.66370 1.67083 1.68103 1.69929 Alpha virt. eigenvalues -- 1.70360 1.74290 1.75047 1.75315 1.76113 Alpha virt. eigenvalues -- 1.76785 1.77293 1.77641 1.79369 1.79792 Alpha virt. eigenvalues -- 1.80478 1.81282 1.81960 1.82604 1.83227 Alpha virt. eigenvalues -- 1.83731 1.85049 1.85648 1.86144 1.86932 Alpha virt. eigenvalues -- 1.87870 1.88123 1.89099 1.90512 1.91477 Alpha virt. eigenvalues -- 1.92121 1.92829 1.92984 1.93317 1.93702 Alpha virt. eigenvalues -- 1.93999 1.94662 1.95231 1.95766 1.96558 Alpha virt. eigenvalues -- 1.96970 1.97476 1.98074 1.98401 1.99177 Alpha virt. eigenvalues -- 2.00190 2.01728 2.02083 2.03178 2.04599 Alpha virt. eigenvalues -- 2.05825 2.06503 2.06693 2.07407 2.08530 Alpha virt. eigenvalues -- 2.09234 2.10347 2.10717 2.11189 2.11880 Alpha virt. eigenvalues -- 2.13039 2.13489 2.14823 2.16354 2.16512 Alpha virt. eigenvalues -- 2.17928 2.18560 2.21014 2.22648 2.23170 Alpha virt. eigenvalues -- 2.24245 2.24610 2.25161 2.26094 2.26978 Alpha virt. eigenvalues -- 2.27561 2.27946 2.28594 2.29308 2.29611 Alpha virt. eigenvalues -- 2.30502 2.31922 2.32702 2.33119 2.33863 Alpha virt. eigenvalues -- 2.34827 2.35354 2.36284 2.36900 2.37930 Alpha virt. eigenvalues -- 2.39462 2.39975 2.40301 2.40692 2.41152 Alpha virt. eigenvalues -- 2.41730 2.43650 2.44036 2.44436 2.46053 Alpha virt. eigenvalues -- 2.47198 2.48545 2.48687 2.49589 2.50386 Alpha virt. eigenvalues -- 2.50975 2.51749 2.52882 2.53300 2.54275 Alpha virt. eigenvalues -- 2.54846 2.56406 2.57407 2.58021 2.58703 Alpha virt. eigenvalues -- 2.59125 2.59552 2.61733 2.62249 2.62643 Alpha virt. eigenvalues -- 2.63817 2.64008 2.64529 2.65329 2.65959 Alpha virt. eigenvalues -- 2.66348 2.68565 2.69053 2.69772 2.70743 Alpha virt. eigenvalues -- 2.71808 2.72957 2.74104 2.75313 2.76061 Alpha virt. eigenvalues -- 2.76997 2.77500 2.80034 2.81859 2.81929 Alpha virt. eigenvalues -- 2.82391 2.83266 2.84577 2.86163 2.88272 Alpha virt. eigenvalues -- 2.89588 2.90791 2.91780 2.93491 2.95658 Alpha virt. eigenvalues -- 2.97089 2.97511 3.01757 3.02951 3.05312 Alpha virt. eigenvalues -- 3.05532 3.06084 3.07573 3.09104 3.12376 Alpha virt. eigenvalues -- 3.15705 3.17127 3.18839 3.19088 3.21261 Alpha virt. eigenvalues -- 3.23408 3.25377 3.26300 3.29509 3.32932 Alpha virt. eigenvalues -- 3.35852 3.36276 3.38290 3.39327 3.45472 Alpha virt. eigenvalues -- 3.46488 3.47453 3.48118 3.49701 3.51266 Alpha virt. eigenvalues -- 3.52216 3.57047 3.58973 3.78494 3.78972 Alpha virt. eigenvalues -- 3.83101 3.94355 4.04052 4.05173 4.07385 Alpha virt. eigenvalues -- 4.09303 4.10435 4.12531 4.13158 4.13955 Alpha virt. eigenvalues -- 4.17901 4.19359 4.25158 4.25903 4.30137 Alpha virt. eigenvalues -- 4.32319 4.36556 4.40651 4.41111 4.42625 Alpha virt. eigenvalues -- 4.44836 4.47259 4.52083 4.62004 4.63179 Alpha virt. eigenvalues -- 4.68468 4.76814 4.84095 4.89721 5.32385 Alpha virt. eigenvalues -- 5.82212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288261 -0.000072 0.000000 -0.000380 -0.000027 -0.000000 2 F -0.000072 9.123950 0.000000 0.000021 -0.001260 -0.000005 3 F 0.000000 0.000000 9.097191 0.000000 -0.000000 0.000000 4 O -0.000380 0.000021 0.000000 8.228351 -0.002857 0.004135 5 N -0.000027 -0.001260 -0.000000 -0.002857 6.726702 0.287052 6 N -0.000000 -0.000005 0.000000 0.004135 0.287052 6.788259 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077602 -0.067358 8 N -0.084325 -0.000000 0.000000 -0.014288 0.000081 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000195 -0.114302 0.471827 11 C -0.000000 -0.000842 -0.000000 0.000003 0.379890 -0.105602 12 C 0.001355 -0.002283 0.000000 -0.054153 0.257325 -0.052651 13 C 0.000931 0.000482 -0.000033 0.223467 -0.050444 -0.001500 14 C -0.057885 -0.007502 0.000000 -0.049009 0.003605 0.000086 15 C 0.001095 0.000033 -0.000000 -0.006679 -0.000096 0.000000 16 C 0.316165 0.000174 -0.000000 -0.009754 0.000203 -0.000015 17 C 0.315905 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079534 0.000000 0.000000 0.000416 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003696 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000252 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -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 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000070 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000212 -0.060733 0.003653 -0.052795 -0.005242 -0.000530 27 C 0.000003 0.003017 -0.039074 -0.009534 0.000667 0.000228 28 C -0.000000 -0.000063 0.286201 0.000834 -0.000023 -0.000009 29 C 0.000000 0.002979 -0.043958 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044572 0.003371 -0.000061 0.000007 0.000004 31 C -0.000034 0.267452 0.000131 0.003241 -0.001524 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005650 -0.049183 33 H -0.000000 0.006118 -0.000000 -0.000002 -0.046111 0.003422 34 H 0.000935 0.000002 -0.000000 0.285494 -0.000331 0.001104 35 H -0.002168 0.013826 -0.000000 0.003620 0.000052 -0.000003 36 H -0.028856 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000043 -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 0.000052 -0.000000 0.000000 0.000066 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000969 0.015793 -0.000069 0.000063 42 H -0.000000 -0.000019 -0.001097 0.000000 0.000000 0.000000 43 H 0.000000 -0.000280 -0.000019 0.000000 0.000000 0.000000 44 H 0.000789 0.009940 -0.000000 0.003570 -0.033536 0.003525 45 H -0.000751 0.000188 -0.000000 -0.003943 -0.031660 0.002903 46 H 0.000115 -0.000004 0.000000 0.012848 -0.000001 -0.000000 47 H 0.002430 -0.000001 -0.000000 0.000253 0.000001 0.000000 48 H -0.000244 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084325 -0.000000 -0.000000 -0.000000 0.001355 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000842 -0.002283 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014288 -0.000000 0.000195 0.000003 -0.054153 5 N -0.077602 0.000081 0.000000 -0.114302 0.379890 0.257325 6 N -0.067358 -0.000017 -0.000000 0.471827 -0.105602 -0.052651 7 N 6.753054 0.000000 0.000000 0.458470 0.509276 0.006174 8 N 0.000000 6.953476 -0.000000 -0.000000 -0.000001 -0.008057 9 N 0.000000 -0.000000 6.708809 -0.000000 -0.000000 0.000000 10 C 0.458470 -0.000000 -0.000000 4.686480 -0.123529 0.008355 11 C 0.509276 -0.000001 -0.000000 -0.123529 4.692056 -0.035596 12 C 0.006174 -0.008057 0.000000 0.008355 -0.035596 5.010593 13 C -0.000011 -0.000846 -0.000000 0.000407 -0.004979 0.330860 14 C -0.000000 -0.063825 0.000000 0.000010 0.000076 -0.066036 15 C 0.000000 -0.005759 -0.000000 -0.000000 -0.000000 0.005458 16 C -0.000000 0.412984 0.000000 0.000000 -0.000010 -0.008607 17 C -0.000000 -0.104831 -0.000000 0.000000 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-0.000055 -0.000031 35 H 0.000006 0.001652 0.000063 0.005038 -0.003239 -0.003474 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 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000107 0.000004 -0.000001 42 H -0.005486 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.540225 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.541508 -0.019949 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019949 0.539282 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.562132 -0.026840 -0.026169 47 H -0.000000 -0.000007 0.000000 -0.026840 0.566682 -0.025957 48 H -0.000001 -0.000009 -0.000002 -0.026169 -0.025957 0.562640 Mulliken charges: 1 1 S 0.322459 2 F -0.310557 3 F -0.305397 4 O -0.578682 5 N -0.296175 6 N -0.285789 7 N -0.510912 8 N -0.514392 9 N -0.513336 10 C 0.203076 11 C 0.288787 12 C -0.057864 13 C 0.220413 14 C -0.139255 15 C -0.320122 16 C 0.060726 17 C -0.361288 18 C 0.257413 19 C 0.258629 20 C 0.067849 21 C -0.130260 22 C -0.091316 23 C 0.046455 24 C -0.086708 25 C -0.122179 26 C -0.015432 27 C -0.154018 28 C 0.346523 29 C -0.154887 30 C -0.149113 31 C 0.312234 32 H 0.139733 33 H 0.161572 34 H 0.339531 35 H 0.145705 36 H 0.183137 37 H 0.135183 38 H 0.148367 39 H 0.147995 40 H 0.143173 41 H 0.154298 42 H 0.146382 43 H 0.149356 44 H 0.158663 45 H 0.160774 46 H 0.134451 47 H 0.131670 48 H 0.133131 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322459 2 F -0.310557 3 F -0.305397 4 O -0.239152 5 N -0.296175 6 N -0.285789 7 N -0.510912 8 N -0.514392 9 N -0.513336 10 C 0.342809 11 C 0.450359 12 C 0.261573 13 C 0.220413 14 C 0.006450 15 C 0.079130 16 C 0.060726 17 C -0.178151 18 C 0.257413 19 C 0.258629 20 C 0.067849 21 C 0.004923 22 C 0.057051 23 C 0.046455 24 C 0.061287 25 C 0.020994 26 C -0.015432 27 C 0.000280 28 C 0.346523 29 C -0.008505 30 C 0.000243 31 C 0.312234 Electronic spatial extent (au): = 100056.8714 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3991 Y= 0.6363 Z= -2.2077 Tot= 10.6499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9540 YY= -197.8448 ZZ= -222.0501 XY= -84.3526 XZ= -79.4158 YZ= 4.5917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6623 YY= 6.7715 ZZ= -17.4338 XY= -84.3526 XZ= -79.4158 YZ= 4.5917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -259.3558 YYY= -5162.3821 ZZZ= -3788.1846 XYY= -879.8314 XXY= -1605.9357 XXZ= -1165.9134 XZZ= -898.3046 YZZ= -1427.0766 YYZ= -1080.3167 XYZ= -488.5243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3579.9251 YYYY= -95482.9461 ZZZZ= -57617.5098 XXXY= -1820.0473 XXXZ= -2372.9839 YYYX= -10392.9028 YYYZ= -25778.8746 ZZZX= -11173.7703 ZZZY= -22406.2751 XXYY= -15312.6805 XXZZ= -10372.4401 YYZZ= -20370.6504 XXYZ= -8055.0615 YYXZ= -4318.7816 ZZXY= -4775.7455 N-N= 3.133271625043D+03 E-N=-1.047007300004D+04 KE= 1.783988409499D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000804791 -0.000576510 0.000571606 2 9 0.001372875 -0.000625073 -0.000814881 3 9 0.002416537 -0.000956665 -0.001521893 4 8 0.003132511 0.000332410 0.000520716 5 7 0.000080483 0.002244474 -0.001698766 6 7 -0.000024657 0.001462857 -0.001208653 7 7 0.002831298 0.000303711 0.000379801 8 7 0.001779529 -0.000071075 -0.000759492 9 7 0.001040557 -0.000628721 0.000923317 10 6 0.002929014 0.000521792 0.000532685 11 6 -0.004119426 -0.003559687 0.001129390 12 6 -0.002559996 -0.001297645 0.000394399 13 6 -0.002158457 0.000500833 -0.000839702 14 6 -0.000046831 0.000473355 0.000069313 15 6 0.000239081 0.000215619 -0.000178771 16 6 -0.001534427 0.000467152 0.000649389 17 6 -0.000186351 -0.000010735 -0.000190465 18 6 -0.000252189 0.000357682 -0.000199138 19 6 -0.001527471 0.000980495 -0.001525883 20 6 -0.000318256 0.000074939 -0.000271063 21 6 -0.000797574 0.000486197 0.000813847 22 6 -0.000189660 -0.000057892 0.001405849 23 6 -0.000262475 0.000171453 -0.000161419 24 6 0.001444488 -0.000610845 -0.000735152 25 6 0.000464277 -0.000163486 -0.000309280 26 6 -0.000067391 0.000058629 0.000581231 27 6 0.000606228 0.000179631 -0.000346380 28 6 -0.002863678 0.000964277 0.001951924 29 6 0.000533859 -0.000038707 -0.000454171 30 6 -0.000201529 0.000296711 -0.000070836 31 6 -0.001224611 0.000528706 0.000706042 32 1 0.000384970 0.000086903 0.000079562 33 1 -0.000047666 -0.000091758 0.000300152 34 1 -0.001374386 -0.001345910 0.000915048 35 1 0.000323689 -0.000431436 0.000125566 36 1 -0.000311106 0.000232424 0.000081253 37 1 0.000230412 -0.000345127 0.000082210 38 1 -0.000492001 0.000239054 -0.000141739 39 1 -0.000131341 0.000057439 -0.000417928 40 1 0.000328582 -0.000233217 0.000124450 41 1 -0.000106972 -0.000268088 -0.000449345 42 1 -0.000351343 0.000142167 -0.000051338 43 1 0.000157997 -0.000084251 -0.000202329 44 1 0.000568172 -0.000175248 0.000314044 45 1 -0.000440944 0.000262787 -0.000133563 46 1 -0.000051439 -0.000386689 0.000091495 47 1 0.000197966 0.000375810 0.000056039 48 1 -0.000225139 -0.000058746 -0.000117139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004119426 RMS 0.001001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269706 RMS 0.000639072 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00382 0.00542 0.00780 Eigenvalues --- 0.01189 0.01215 0.01307 0.01524 0.01683 Eigenvalues --- 0.01717 0.01717 0.01745 0.01758 0.01845 Eigenvalues --- 0.02048 0.02124 0.02125 0.02186 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02231 0.02256 Eigenvalues --- 0.02263 0.02263 0.02279 0.02286 0.02294 Eigenvalues --- 0.02297 0.02305 0.02318 0.02320 0.02392 Eigenvalues --- 0.02489 0.02549 0.02585 0.04111 0.04221 Eigenvalues --- 0.04694 0.05039 0.05429 0.05623 0.05725 Eigenvalues --- 0.05825 0.05988 0.07246 0.09613 0.12912 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.16566 0.17418 0.17761 0.22000 0.22044 Eigenvalues --- 0.22382 0.22967 0.23132 0.23502 0.23683 Eigenvalues --- 0.23964 0.24000 0.24605 0.24924 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26682 0.27896 0.29517 Eigenvalues --- 0.30662 0.31322 0.32489 0.33537 0.34755 Eigenvalues --- 0.34952 0.34982 0.35052 0.35068 0.35118 Eigenvalues --- 0.35837 0.35947 0.35952 0.35996 0.36003 Eigenvalues --- 0.36039 0.36219 0.36220 0.36288 0.36368 Eigenvalues --- 0.36482 0.39865 0.41258 0.42176 0.42899 Eigenvalues --- 0.43432 0.43834 0.45514 0.46042 0.46092 Eigenvalues --- 0.47220 0.47309 0.47455 0.47802 0.47935 Eigenvalues --- 0.48452 0.48781 0.48910 0.49537 0.52339 Eigenvalues --- 0.53316 0.53558 0.54620 0.57326 0.59082 Eigenvalues --- 0.62584 0.64326 1.28692 RFO step: Lambda=-5.80983837D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05576004 RMS(Int)= 0.00043941 Iteration 2 RMS(Cart)= 0.00100977 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00045 0.00000 -0.00145 -0.00145 3.27644 R2 3.23835 -0.00080 0.00000 -0.00243 -0.00243 3.23592 R3 2.56660 -0.00170 0.00000 -0.00319 -0.00319 2.56341 R4 2.53121 0.00300 0.00000 0.00523 0.00523 2.53644 R5 2.64683 0.00222 0.00000 0.00488 0.00488 2.65171 R6 1.83137 0.00156 0.00000 0.00290 0.00290 1.83427 R7 2.54717 0.00161 0.00000 0.00262 0.00262 2.54979 R8 2.54392 -0.00278 0.00000 -0.00517 -0.00517 2.53874 R9 2.71738 0.00220 0.00000 0.00552 0.00552 2.72289 R10 2.49112 0.00034 0.00000 0.00060 0.00060 2.49172 R11 2.56333 -0.00009 0.00000 0.00012 0.00013 2.56345 R12 2.48332 0.00427 0.00000 0.00685 0.00684 2.49016 R13 2.45687 0.00046 0.00000 0.00072 0.00072 2.45759 R14 2.60013 0.00024 0.00000 0.00055 0.00055 2.60068 R15 2.18950 0.00153 0.00000 0.00118 0.00118 2.19068 R16 2.03510 0.00040 0.00000 0.00110 0.00110 2.03620 R17 2.03633 -0.00011 0.00000 -0.00031 -0.00031 2.03602 R18 2.92365 -0.00013 0.00000 -0.00045 -0.00045 2.92321 R19 2.05484 -0.00060 0.00000 -0.00169 -0.00169 2.05315 R20 2.05564 -0.00027 0.00000 -0.00078 -0.00078 2.05486 R21 2.95115 -0.00076 0.00000 -0.00284 -0.00284 2.94830 R22 2.86662 0.00072 0.00000 0.00233 0.00233 2.86895 R23 2.88938 -0.00003 0.00000 -0.00009 -0.00009 2.88929 R24 2.83258 -0.00017 0.00000 -0.00052 -0.00052 2.83206 R25 2.06074 -0.00053 0.00000 -0.00154 -0.00154 2.05920 R26 2.05591 0.00020 0.00000 0.00056 0.00056 2.05647 R27 2.05753 -0.00036 0.00000 -0.00103 -0.00103 2.05650 R28 2.05704 0.00008 0.00000 0.00024 0.00024 2.05728 R29 2.58322 0.00022 0.00000 0.00042 0.00042 2.58363 R30 2.03334 0.00020 0.00000 0.00054 0.00054 2.03388 R31 2.77040 -0.00025 0.00000 -0.00069 -0.00069 2.76972 R32 2.69879 -0.00084 0.00000 -0.00204 -0.00204 2.69675 R33 2.64111 0.00091 0.00000 0.00196 0.00196 2.64307 R34 2.64014 0.00109 0.00000 0.00235 0.00235 2.64249 R35 2.61006 -0.00019 0.00000 -0.00038 -0.00038 2.60968 R36 2.04337 -0.00031 0.00000 -0.00086 -0.00086 2.04252 R37 2.64153 0.00097 0.00000 0.00213 0.00213 2.64366 R38 2.04157 -0.00006 0.00000 -0.00016 -0.00016 2.04142 R39 2.63946 0.00081 0.00000 0.00175 0.00175 2.64121 R40 2.61238 -0.00035 0.00000 -0.00073 -0.00073 2.61166 R41 2.04165 0.00002 0.00000 0.00004 0.00004 2.04169 R42 2.04076 -0.00007 0.00000 -0.00019 -0.00019 2.04057 R43 2.62798 0.00069 0.00000 0.00148 0.00148 2.62946 R44 2.62573 0.00029 0.00000 0.00066 0.00066 2.62639 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00008 2.61296 R46 2.03738 -0.00006 0.00000 -0.00018 -0.00018 2.03720 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00004 -0.00004 2.62199 R49 2.04021 0.00006 0.00000 0.00017 0.00017 2.04037 R50 2.60774 0.00045 0.00000 0.00094 0.00094 2.60867 R51 2.04088 -0.00010 0.00000 -0.00027 -0.00027 2.04062 A1 1.56068 0.00013 0.00000 0.00019 0.00020 1.56087 A2 1.86474 -0.00120 0.00000 -0.00748 -0.00748 1.85726 A3 1.91596 -0.00060 0.00000 -0.00313 -0.00314 1.91282 A4 2.11967 0.00133 0.00000 0.00567 0.00567 2.12534 A5 2.24492 -0.00074 0.00000 -0.00263 -0.00262 2.24229 A6 1.78092 0.00218 0.00000 0.00826 0.00826 1.78918 A7 1.78368 0.00090 0.00000 0.00520 0.00520 1.78888 A8 1.95956 -0.00095 0.00000 -0.00347 -0.00347 1.95609 A9 2.01601 -0.00224 0.00000 -0.00927 -0.00927 2.00675 A10 2.11951 0.00114 0.00000 0.00478 0.00478 2.12429 A11 2.14763 0.00110 0.00000 0.00449 0.00449 2.15212 A12 1.92816 -0.00026 0.00000 -0.00105 -0.00106 1.92711 A13 2.13674 -0.00008 0.00000 -0.00079 -0.00079 2.13595 A14 2.21824 0.00034 0.00000 0.00181 0.00181 2.22005 A15 1.97405 -0.00105 0.00000 -0.00450 -0.00450 1.96955 A16 1.88671 0.00006 0.00000 -0.00135 -0.00135 1.88537 A17 1.87851 0.00054 0.00000 0.00362 0.00362 1.88213 A18 1.92570 0.00063 0.00000 0.00363 0.00363 1.92932 A19 1.89643 0.00019 0.00000 0.00118 0.00118 1.89762 A20 1.90079 -0.00036 0.00000 -0.00261 -0.00261 1.89818 A21 1.92038 -0.00028 0.00000 -0.00548 -0.00550 1.91488 A22 1.92719 -0.00038 0.00000 -0.00448 -0.00452 1.92267 A23 1.86251 0.00051 0.00000 0.00682 0.00683 1.86934 A24 1.90328 -0.00005 0.00000 -0.00281 -0.00283 1.90044 A25 1.93791 -0.00018 0.00000 0.00062 0.00064 1.93855 A26 1.91250 0.00039 0.00000 0.00548 0.00549 1.91798 A27 1.93822 0.00046 0.00000 0.00067 0.00065 1.93887 A28 1.91928 -0.00119 0.00000 -0.00935 -0.00935 1.90993 A29 1.87950 0.00038 0.00000 0.00494 0.00495 1.88445 A30 1.91685 0.00041 0.00000 0.00008 0.00006 1.91691 A31 1.91403 -0.00042 0.00000 -0.00036 -0.00037 1.91366 A32 1.89514 0.00035 0.00000 0.00420 0.00421 1.89935 A33 1.91373 0.00038 0.00000 0.00311 0.00311 1.91684 A34 1.93112 -0.00048 0.00000 -0.00419 -0.00419 1.92694 A35 1.92708 0.00018 0.00000 0.00152 0.00152 1.92860 A36 1.90100 -0.00005 0.00000 -0.00115 -0.00115 1.89984 A37 1.89441 -0.00002 0.00000 0.00223 0.00222 1.89663 A38 1.89587 -0.00001 0.00000 -0.00149 -0.00149 1.89438 A39 1.98504 0.00048 0.00000 0.00200 0.00200 1.98703 A40 2.14216 0.00113 0.00000 0.00447 0.00446 2.14662 A41 2.15597 -0.00161 0.00000 -0.00644 -0.00645 2.14953 A42 1.92917 -0.00014 0.00000 -0.00074 -0.00074 1.92843 A43 2.11098 -0.00025 0.00000 -0.00155 -0.00155 2.10943 A44 2.24270 0.00039 0.00000 0.00240 0.00240 2.24509 A45 1.99028 0.00047 0.00000 0.00201 0.00201 1.99229 A46 2.08533 -0.00012 0.00000 -0.00055 -0.00055 2.08477 A47 2.20752 -0.00035 0.00000 -0.00146 -0.00146 2.20606 A48 2.11673 -0.00043 0.00000 -0.00177 -0.00177 2.11496 A49 2.09139 -0.00008 0.00000 -0.00037 -0.00037 2.09102 A50 2.07506 0.00051 0.00000 0.00214 0.00214 2.07720 A51 2.10858 -0.00028 0.00000 -0.00112 -0.00112 2.10746 A52 2.09496 0.00038 0.00000 0.00208 0.00208 2.09704 A53 2.07946 -0.00010 0.00000 -0.00091 -0.00091 2.07856 A54 2.09217 -0.00056 0.00000 -0.00233 -0.00232 2.08985 A55 2.10305 -0.00029 0.00000 -0.00239 -0.00239 2.10066 A56 2.08792 0.00085 0.00000 0.00472 0.00472 2.09264 A57 2.09470 -0.00037 0.00000 -0.00156 -0.00156 2.09314 A58 2.09839 -0.00074 0.00000 -0.00305 -0.00305 2.09533 A59 2.09010 0.00111 0.00000 0.00461 0.00461 2.09471 A60 2.09331 -0.00078 0.00000 -0.00339 -0.00339 2.08992 A61 2.08816 0.00084 0.00000 0.00447 0.00447 2.09263 A62 2.10172 -0.00006 0.00000 -0.00109 -0.00109 2.10063 A63 2.10710 0.00000 0.00000 0.00010 0.00010 2.10719 A64 2.07833 0.00042 0.00000 0.00259 0.00259 2.08092 A65 2.09773 -0.00042 0.00000 -0.00268 -0.00268 2.09505 A66 2.10060 0.00080 0.00000 0.00310 0.00310 2.10370 A67 2.13658 -0.00021 0.00000 -0.00090 -0.00090 2.13568 A68 2.04600 -0.00059 0.00000 -0.00221 -0.00220 2.04380 A69 2.09019 0.00006 0.00000 0.00032 0.00031 2.09050 A70 2.08740 0.00032 0.00000 0.00205 0.00203 2.08944 A71 2.10555 -0.00038 0.00000 -0.00229 -0.00231 2.10324 A72 2.07184 -0.00050 0.00000 -0.00193 -0.00193 2.06991 A73 2.07432 0.00005 0.00000 0.00026 0.00026 2.07458 A74 2.13702 0.00045 0.00000 0.00167 0.00168 2.13869 A75 2.06503 -0.00030 0.00000 -0.00149 -0.00149 2.06353 A76 2.09480 0.00052 0.00000 0.00307 0.00307 2.09786 A77 2.12333 -0.00022 0.00000 -0.00155 -0.00156 2.12177 A78 2.07739 0.00003 0.00000 0.00017 0.00017 2.07756 A79 2.12432 -0.00027 0.00000 -0.00166 -0.00166 2.12266 A80 2.08146 0.00024 0.00000 0.00150 0.00150 2.08296 A81 2.07659 -0.00042 0.00000 -0.00175 -0.00175 2.07483 A82 2.05562 0.00006 0.00000 0.00015 0.00015 2.05577 A83 2.15071 0.00036 0.00000 0.00155 0.00155 2.15226 A84 3.13958 0.00010 0.00000 0.00572 0.00572 3.14530 A85 3.14421 -0.00011 0.00000 -0.00636 -0.00636 3.13785 D1 -0.00065 -0.00002 0.00000 -0.00162 -0.00162 -0.00227 D2 3.13545 0.00006 0.00000 0.00431 0.00434 3.13978 D3 0.00628 0.00002 0.00000 0.00115 0.00115 0.00743 D4 -3.10944 -0.00008 0.00000 -0.00311 -0.00310 -3.11254 D5 1.14841 0.00062 0.00000 0.03966 0.03967 1.18808 D6 -0.95341 0.00111 0.00000 0.04957 0.04955 -0.90386 D7 -3.03071 0.00055 0.00000 0.04141 0.04141 -2.98929 D8 0.00644 0.00002 0.00000 0.00074 0.00074 0.00718 D9 3.07641 -0.00005 0.00000 -0.00065 -0.00066 3.07576 D10 -0.00874 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-0.00070 0.00962 D29 3.14081 0.00000 0.00000 -0.00007 -0.00007 3.14074 D30 1.20655 0.00054 0.00000 0.03661 0.03660 1.24316 D31 -2.96044 -0.00014 0.00000 0.02586 0.02587 -2.93457 D32 -0.85144 0.00020 0.00000 0.03124 0.03124 -0.82020 D33 -2.96093 0.00034 0.00000 0.03438 0.03438 -2.92656 D34 -0.84474 -0.00034 0.00000 0.02364 0.02364 -0.82110 D35 1.26426 -0.00000 0.00000 0.02901 0.02901 1.29327 D36 -0.87818 0.00040 0.00000 0.03408 0.03408 -0.84411 D37 1.23800 -0.00028 0.00000 0.02334 0.02335 1.26135 D38 -2.93618 0.00005 0.00000 0.02871 0.02871 -2.90747 D39 -0.96035 -0.00054 0.00000 -0.04414 -0.04414 -1.00449 D40 1.16495 -0.00052 0.00000 -0.04993 -0.04992 1.11503 D41 -3.05618 -0.00054 0.00000 -0.04721 -0.04721 -3.10338 D42 -3.07239 0.00008 0.00000 -0.03275 -0.03276 -3.10515 D43 -0.94709 0.00010 0.00000 -0.03854 -0.03854 -0.98563 D44 1.11497 0.00008 0.00000 -0.03582 -0.03583 1.07914 D45 1.08631 0.00009 0.00000 -0.03517 -0.03518 1.05113 D46 -3.07157 0.00011 0.00000 -0.04096 -0.04096 -3.11253 D47 -1.00951 0.00010 0.00000 -0.03824 -0.03825 -1.04776 D48 0.06410 0.00023 0.00000 0.02772 0.02773 0.09183 D49 -3.07967 0.00020 0.00000 0.02541 0.02542 -3.05425 D50 2.15691 0.00010 0.00000 0.02563 0.02563 2.18254 D51 -0.98687 0.00007 0.00000 0.02332 0.02332 -0.96354 D52 -2.02273 0.00018 0.00000 0.02612 0.02611 -1.99661 D53 1.11669 0.00014 0.00000 0.02381 0.02380 1.14049 D54 1.01117 -0.00029 0.00000 0.00270 0.00270 1.01387 D55 3.10837 -0.00041 0.00000 0.00062 0.00062 3.10899 D56 -1.07535 -0.00062 0.00000 -0.00297 -0.00297 -1.07832 D57 -1.11555 0.00062 0.00000 0.01398 0.01399 -1.10156 D58 0.98165 0.00050 0.00000 0.01191 0.01191 0.99356 D59 3.08112 0.00030 0.00000 0.00832 0.00832 3.08944 D60 3.08635 0.00020 0.00000 0.00900 0.00901 3.09536 D61 -1.09964 0.00007 0.00000 0.00693 0.00693 -1.09271 D62 0.99983 -0.00013 0.00000 0.00334 0.00333 1.00317 D63 2.30278 0.00009 0.00000 0.01816 0.01816 2.32094 D64 -0.84485 0.00018 0.00000 0.02471 0.02470 -0.82015 D65 -1.84243 0.00015 0.00000 0.01290 0.01290 -1.82952 D66 1.29313 0.00024 0.00000 0.01944 0.01944 1.31257 D67 0.25040 0.00010 0.00000 0.01506 0.01507 0.26547 D68 -2.89723 0.00019 0.00000 0.02161 0.02161 -2.87562 D69 -0.01062 -0.00002 0.00000 -0.00054 -0.00054 -0.01116 D70 -3.14018 -0.00002 0.00000 -0.00124 -0.00124 -3.14141 D71 3.10262 0.00008 0.00000 0.00405 0.00406 3.10668 D72 -0.02694 0.00008 0.00000 0.00335 0.00336 -0.02358 D73 2.88011 0.00009 0.00000 0.00750 0.00751 2.88761 D74 -0.26209 0.00011 0.00000 0.00815 0.00815 -0.25394 D75 -0.27411 0.00010 0.00000 0.00825 0.00825 -0.26586 D76 2.86688 0.00011 0.00000 0.00890 0.00889 2.87577 D77 3.13005 0.00004 0.00000 0.00187 0.00187 3.13192 D78 -0.03216 0.00010 0.00000 0.00481 0.00481 -0.02735 D79 -0.01094 0.00003 0.00000 0.00124 0.00124 -0.00970 D80 3.11003 0.00009 0.00000 0.00418 0.00418 3.11421 D81 -3.13320 -0.00005 0.00000 -0.00228 -0.00228 -3.13548 D82 0.00074 -0.00004 0.00000 -0.00194 -0.00194 -0.00121 D83 0.00780 -0.00004 0.00000 -0.00165 -0.00165 0.00614 D84 -3.14145 -0.00003 0.00000 -0.00132 -0.00132 3.14042 D85 0.00616 0.00001 0.00000 0.00030 0.00030 0.00646 D86 3.13793 0.00003 0.00000 0.00106 0.00105 3.13899 D87 -3.11500 -0.00006 0.00000 -0.00264 -0.00264 -3.11764 D88 0.01678 -0.00004 0.00000 -0.00189 -0.00189 0.01489 D89 3.14086 -0.00003 0.00000 -0.00137 -0.00137 3.13949 D90 0.00188 -0.00003 0.00000 -0.00146 -0.00146 0.00042 D91 0.00900 -0.00004 0.00000 -0.00208 -0.00208 0.00692 D92 -3.12998 -0.00005 0.00000 -0.00217 -0.00217 -3.13215 D93 3.13923 0.00002 0.00000 0.00096 0.00096 3.14019 D94 0.00003 0.00004 0.00000 0.00183 0.00183 0.00186 D95 -0.00497 0.00002 0.00000 0.00105 0.00105 -0.00392 D96 3.13901 0.00004 0.00000 0.00192 0.00192 3.14094 D97 0.00007 0.00001 0.00000 0.00051 0.00051 0.00059 D98 -3.13378 0.00000 0.00000 0.00015 0.00015 -3.13363 D99 3.13925 -0.00001 0.00000 -0.00035 -0.00035 3.13890 D100 0.00540 -0.00002 0.00000 -0.00072 -0.00071 0.00468 D101 3.13456 -0.00003 0.00000 -0.00173 -0.00173 3.13283 D102 -0.01707 0.00015 0.00000 0.00621 0.00621 -0.01085 D103 -0.00496 0.00000 0.00000 0.00046 0.00046 -0.00450 D104 3.12660 0.00019 0.00000 0.00839 0.00840 3.13500 D105 0.03258 0.00006 0.00000 0.00311 0.00311 0.03570 D106 -3.13462 0.00001 0.00000 0.00065 0.00065 -3.13397 D107 -3.11112 0.00003 0.00000 0.00088 0.00088 -3.11024 D108 0.00486 -0.00003 0.00000 -0.00158 -0.00158 0.00328 D109 -3.13947 -0.00002 0.00000 -0.00106 -0.00106 -3.14053 D110 -0.00047 0.00003 0.00000 0.00099 0.00099 0.00052 D111 0.01227 -0.00021 0.00000 -0.00911 -0.00910 0.00317 D112 -3.13192 -0.00016 0.00000 -0.00705 -0.00704 -3.13896 D113 -3.13798 0.00002 0.00000 0.00071 0.00071 -3.13726 D114 -0.00493 0.00008 0.00000 0.00327 0.00327 -0.00166 D115 0.00621 -0.00003 0.00000 -0.00134 -0.00134 0.00487 D116 3.13925 0.00003 0.00000 0.00121 0.00122 3.14047 D117 -0.00627 0.00000 0.00000 0.00024 0.00024 -0.00603 D118 3.12993 0.00003 0.00000 0.00153 0.00152 3.13146 D119 -3.13916 -0.00006 0.00000 -0.00238 -0.00238 -3.14154 D120 -0.00296 -0.00003 0.00000 -0.00110 -0.00110 -0.00406 D121 3.11709 -0.00003 0.00000 -0.00122 -0.00123 3.11586 D122 0.00082 0.00003 0.00000 0.00124 0.00124 0.00206 D123 -0.01925 -0.00006 0.00000 -0.00247 -0.00247 -0.02172 D124 -3.13552 -0.00000 0.00000 -0.00000 -0.00000 -3.13552 Item Value Threshold Converged? Maximum Force 0.004270 0.000002 NO RMS Force 0.000639 0.000001 NO Maximum Displacement 0.233041 0.000006 NO RMS Displacement 0.055732 0.000004 NO Predicted change in Energy=-3.016642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.926821 8.051851 6.700784 2 9 0 -1.686077 11.059877 3.016864 3 9 0 2.341705 9.137641 -0.040574 4 8 0 1.141309 8.318017 4.522496 5 7 0 1.051979 11.284269 4.999463 6 7 0 2.317444 11.080600 5.421009 7 7 0 2.180756 12.986225 4.221315 8 7 0 -0.485183 7.331005 6.501883 9 7 0 3.621721 4.045015 11.994140 10 6 0 2.953280 12.127270 4.932337 11 6 0 0.992893 12.419108 4.282877 12 6 0 0.006908 10.322846 5.243732 13 6 0 0.036091 9.138314 4.249290 14 6 0 -1.286836 8.324139 4.394660 15 6 0 -1.288981 7.107959 3.468069 16 6 0 -1.445023 7.879795 5.817163 17 6 0 -2.178619 7.331762 8.062360 18 6 0 -0.877699 7.017344 7.783105 19 6 0 2.855635 4.549058 11.284959 20 6 0 0.080593 6.388916 8.696859 21 6 0 -0.164139 6.327245 10.072551 22 6 0 0.739636 5.722930 10.924079 23 6 0 1.917703 5.172215 10.408346 24 6 0 2.176817 5.235146 9.036349 25 6 0 1.263269 5.838655 8.193016 26 6 0 0.186413 9.628810 2.820414 27 6 0 1.220240 9.158442 2.016616 28 6 0 1.336313 9.607910 0.714150 29 6 0 0.457335 10.520837 0.161396 30 6 0 -0.574005 11.002307 0.954912 31 6 0 -0.687062 10.549673 2.254137 32 1 0 4.006768 12.279132 5.100048 33 1 0 0.075173 12.780720 3.849463 34 1 0 0.966896 7.899740 5.380863 35 1 0 -2.116517 8.982091 4.137483 36 1 0 -2.730562 7.163176 8.970831 37 1 0 -1.060250 6.769057 10.484899 38 1 0 0.545400 5.680969 11.985917 39 1 0 3.087532 4.809742 8.640201 40 1 0 1.455198 5.883389 7.131330 41 1 0 1.925894 8.447531 2.415155 42 1 0 0.584103 10.846929 -0.860068 43 1 0 -1.285890 11.723555 0.581960 44 1 0 -0.946231 10.841654 5.190817 45 1 0 0.139010 9.936043 6.251371 46 1 0 -0.434419 6.472268 3.691407 47 1 0 -2.201504 6.530377 3.602194 48 1 0 -1.227556 7.421456 2.427330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915174 0.000000 3 F 8.624512 5.409800 0.000000 4 O 4.622278 4.216495 4.788982 0.000000 5 N 5.401284 3.387920 5.627910 3.005682 0.000000 6 N 6.189786 4.669960 5.796945 3.134084 1.349290 7 N 7.522177 4.484854 5.744667 4.792007 2.185477 8 N 2.553581 5.243281 7.352481 2.745476 4.499825 9 N 9.325114 12.568711 13.130409 8.957480 10.389219 10 C 7.369669 5.131471 5.834531 4.238115 2.080890 11 C 6.346917 3.259935 5.592812 4.110765 1.343446 12 C 3.985873 2.892811 5.897447 2.413790 1.440894 13 C 3.996131 2.859570 4.870194 1.403223 2.489962 14 C 2.842868 3.089009 5.787866 2.431515 3.820760 15 C 3.744849 3.997365 5.441697 2.912450 5.026611 16 C 1.733815 4.244138 7.087635 2.925288 4.300476 17 C 1.712374 6.292732 9.452623 4.952298 5.953185 18 C 2.537819 6.301794 8.721822 4.049655 5.447841 19 C 8.168294 11.462082 12.230574 7.929368 9.387423 20 C 3.974192 7.563157 9.434556 4.719306 6.211184 21 C 4.687802 8.631154 10.791334 6.039079 7.196336 22 C 6.058300 9.843330 11.595279 6.919254 8.131859 23 C 6.745942 10.113645 11.184110 6.718786 8.207478 24 C 6.279794 9.224080 9.881659 5.563384 7.358913 25 C 4.968083 7.921638 8.935230 4.431120 6.316497 26 C 5.218841 2.364903 3.615491 2.350976 2.870192 27 C 6.353273 3.614225 2.343107 2.644235 3.666718 28 C 7.512350 4.067621 1.342227 4.025587 4.610307 29 C 7.766079 3.610882 2.346246 4.933500 4.933894 30 C 6.874298 2.343430 3.601296 4.782820 4.368263 31 C 5.570305 1.356499 4.053759 3.669970 3.331773 32 H 8.276890 6.183423 6.250391 4.922891 3.119398 33 H 6.285236 2.599331 5.791509 4.637384 2.125092 34 H 4.114165 4.755336 5.728393 0.970654 3.407013 35 H 2.844723 2.399637 6.111963 3.347037 4.010286 36 H 2.445685 7.192006 10.527669 6.009385 6.860232 37 H 4.410122 8.635644 11.312342 6.541895 7.412062 38 H 6.753520 10.693739 12.641669 7.937996 8.970180 39 H 7.102468 9.668168 9.728455 5.749024 7.701815 40 H 4.908125 7.320688 7.925418 3.582172 5.820390 41 H 6.486294 4.498082 2.584523 2.252384 3.935664 42 H 8.792355 4.497739 2.585033 5.973095 5.894427 43 H 7.322162 2.555264 4.498215 5.746025 5.017263 44 H 3.739751 2.306743 6.409495 3.342636 2.055570 45 H 3.626495 3.880204 6.714007 2.571307 2.053899 46 H 4.214677 4.802897 5.360855 2.565233 5.203436 47 H 3.527354 4.596156 6.380308 3.900899 5.927647 48 H 4.641907 3.714283 4.666419 3.287105 5.170441 6 7 8 9 10 6 N 0.000000 7 N 2.255961 0.000000 8 N 4.804422 6.655053 0.000000 9 N 9.716308 11.934758 7.604557 0.000000 10 C 1.318562 1.356521 6.106608 10.753545 0.000000 11 C 2.200315 1.317737 5.744344 11.683311 2.085685 12 C 2.438072 3.586717 3.282714 9.901820 3.469009 13 C 3.217137 4.405314 2.934666 9.938870 4.232068 14 C 4.652129 5.812855 2.463605 10.007844 5.721143 15 C 5.709829 6.867348 3.146406 10.304878 6.733078 16 C 4.955628 6.462866 1.300501 8.861855 6.178109 17 C 6.422235 8.107449 2.302784 7.739867 7.689625 18 C 5.683175 7.593948 1.376220 6.841954 6.993899 19 C 8.794123 11.024352 6.463599 1.159260 9.889118 20 C 6.143825 8.244129 2.454700 5.376386 7.439937 21 C 7.098555 9.169379 3.722939 4.820147 8.353466 22 C 7.840783 9.987960 4.862294 3.502405 9.045262 23 C 7.742244 9.970322 5.068993 2.586310 8.912457 24 C 6.874576 9.124900 4.231121 3.500384 8.058982 25 C 6.022731 8.228241 2.853791 4.819542 7.282502 26 C 3.662251 4.148754 4.391374 11.275521 4.284632 27 C 4.060596 4.520532 5.134745 11.465828 4.507637 28 C 5.028515 4.942297 6.480740 12.783077 5.172510 29 C 5.606859 5.052846 7.159967 13.855087 5.618918 30 C 5.320962 4.711054 6.652461 13.706662 5.433893 31 C 4.397502 4.246287 5.333284 12.479737 4.786821 32 H 2.096023 2.146269 6.828377 10.746044 1.077509 33 H 3.223034 2.148019 6.086766 12.458985 3.143742 34 H 3.455931 5.356336 1.920593 8.102002 4.692431 35 H 5.070620 5.874238 3.313265 10.910049 6.018869 36 H 7.309569 8.977017 3.341496 7.695117 8.559072 37 H 7.459303 9.401585 4.063362 5.623084 8.697691 38 H 8.682982 10.785648 5.818879 3.484274 9.854222 39 H 7.090832 9.338292 4.867594 3.481245 8.204420 40 H 5.538923 7.710052 2.501375 5.632083 6.787184 41 H 4.015161 4.891514 4.874553 10.677777 4.575173 42 H 6.520046 5.739890 8.228208 14.856776 6.387818 43 H 6.067438 5.182362 7.414925 14.604193 6.087637 44 H 3.280497 3.913715 3.775727 10.646394 4.114098 45 H 2.597131 4.194457 2.690464 8.933806 3.802821 46 H 5.639238 7.039289 2.939181 9.554015 6.707866 47 H 6.665847 7.827228 3.463374 10.512457 7.724396 48 H 5.909185 6.767689 4.142617 11.244540 6.774889 11 12 13 14 15 11 C 0.000000 12 C 2.507932 0.000000 13 C 3.417632 1.546894 0.000000 14 C 4.688116 2.527751 1.560175 0.000000 15 C 5.837736 3.894586 2.547246 1.528944 0.000000 16 C 5.376135 2.899211 2.497157 1.498659 2.477564 17 C 7.086894 4.654866 4.765299 3.902834 4.684982 18 C 6.702967 4.261137 4.221536 3.654677 4.335539 19 C 10.697507 8.828834 8.860685 8.881865 9.210299 20 C 7.528528 5.235009 5.228961 4.911605 5.452797 21 C 8.483504 6.269895 6.469356 6.122620 6.744922 22 C 9.434432 7.345915 7.530779 7.314793 7.850203 23 C 9.533840 7.540118 7.563357 7.507870 7.886531 24 C 8.695199 6.706500 6.537076 6.563844 6.820918 25 C 7.659285 5.512231 5.286462 5.206551 5.518174 26 C 3.251918 2.527129 1.518181 2.520095 2.991811 27 C 3.977382 3.638995 2.527340 3.554796 3.550687 28 C 4.555940 4.774470 3.795829 4.698418 4.552581 29 C 4.569120 5.106096 4.335861 5.078201 5.062750 30 C 3.941808 4.380993 3.834008 4.417304 4.689679 31 C 3.229988 3.077454 2.548631 3.145563 3.698828 32 H 3.125828 4.454950 5.133693 6.645433 7.579534 33 H 1.077414 2.826622 3.664493 4.691846 5.846930 34 H 4.650907 2.609947 1.918572 2.496401 3.061810 35 H 4.637095 2.744147 2.161163 1.089684 2.155296 36 H 7.966545 5.600760 5.817944 4.936954 5.688725 37 H 8.637335 6.421688 6.760041 6.289725 7.028733 38 H 10.244003 8.203295 8.489289 8.244430 8.829212 39 H 9.015334 7.170814 6.879530 7.036385 7.154483 40 H 7.144441 5.036799 4.573243 4.578796 4.738098 41 H 4.486903 3.898738 2.722607 3.775619 3.638475 42 H 5.393398 6.153388 5.415276 6.121849 6.018397 43 H 4.401526 5.036410 4.677651 5.108102 5.443652 44 H 2.659496 1.086478 2.180091 2.662284 4.126235 45 H 3.281721 1.087384 2.157613 2.842296 4.217107 46 H 6.144263 4.175097 2.764130 2.156527 1.088237 47 H 6.733844 4.685569 3.496699 2.163840 1.088250 48 H 5.774943 4.227775 2.804272 2.165349 1.088664 16 17 18 19 20 16 C 0.000000 17 C 2.424750 0.000000 18 C 2.220497 1.367200 0.000000 19 C 7.712734 6.593353 5.682711 0.000000 20 C 3.583695 2.528949 1.465670 4.217132 0.000000 21 C 4.707377 3.017954 2.495389 3.708224 1.398652 22 C 5.958640 4.392492 3.762579 2.446561 2.416275 23 C 6.302212 5.191064 4.255662 1.427057 2.790076 24 C 5.520421 4.930951 3.751921 2.446990 2.416732 25 C 4.140746 3.754069 2.478120 3.709286 1.398345 26 C 3.834207 6.192561 5.707924 10.226298 6.711238 27 C 4.814843 7.172170 6.499079 10.479653 7.320840 28 C 6.063246 8.457647 7.847484 11.817036 8.698413 29 C 6.525470 8.918726 8.493952 12.850978 9.490459 30 C 5.843820 8.158646 7.911787 12.653724 9.036017 31 C 4.516404 6.805523 6.563778 11.406745 7.707779 32 H 7.042048 8.456405 7.664413 9.966558 7.940186 33 H 5.495626 7.247015 7.042585 11.435814 8.021997 34 H 2.451144 4.172204 3.154666 7.046471 3.750193 35 H 2.118322 4.258181 4.322668 9.770389 5.686805 36 H 3.480197 1.076281 2.205688 6.587443 2.928673 37 H 4.813476 2.726918 2.719313 4.571942 2.154790 38 H 6.844716 5.053681 4.634084 2.666412 3.396342 39 H 6.159450 5.867439 4.618569 2.667673 3.396864 40 H 3.758185 4.021098 2.674523 4.581954 2.143823 41 H 4.822765 7.069858 6.222576 9.733239 6.863150 42 H 7.583313 9.979917 9.565930 13.868119 10.557568 43 H 6.496704 8.720160 8.612289 13.534394 9.806998 44 H 3.068177 4.699349 4.620606 9.549321 5.759650 45 H 2.631701 3.928532 3.449451 7.857269 4.308820 46 H 2.742497 4.783952 4.151577 8.496189 5.032567 47 H 2.701719 4.531647 4.412439 9.408782 5.584227 48 H 3.427584 5.715429 5.382381 10.167631 6.487247 21 22 23 24 25 21 C 0.000000 22 C 1.380981 0.000000 23 C 2.404355 1.398967 0.000000 24 C 2.783249 2.422178 1.397668 0.000000 25 C 2.410159 2.783215 2.404186 1.382029 0.000000 26 C 7.976009 9.012844 8.968574 7.867900 6.662563 27 C 8.650449 9.559111 9.316522 8.098391 7.012185 28 C 10.029645 10.940372 10.676649 9.438565 8.375324 29 C 10.779769 11.787067 11.650768 10.471864 9.331627 30 C 10.254537 11.357014 11.382706 10.302271 9.079043 31 C 8.901120 10.025009 10.109054 9.079890 7.827373 32 H 8.806090 9.358274 9.113205 8.274112 7.653299 33 H 8.968357 10.015194 10.212894 9.394487 8.274677 34 H 5.075817 5.959647 5.798190 4.682579 3.499159 35 H 6.788595 8.052182 8.373399 7.514732 6.144224 36 H 2.915320 4.234591 5.257066 5.272946 4.279023 37 H 1.080853 2.127640 3.379936 3.863908 3.393688 38 H 2.140581 1.080272 2.151924 3.400034 3.863457 39 H 3.863652 3.400386 2.150865 1.080418 2.141629 40 H 3.386746 3.862994 3.385043 2.137768 1.079822 41 H 8.215812 9.012904 8.638221 7.363599 6.374087 42 H 11.853673 12.850901 12.686923 11.487728 10.368336 43 H 10.974962 12.127229 12.236867 11.205645 9.952810 44 H 6.694990 7.868531 8.219931 7.481609 6.238997 45 H 5.264669 6.320228 6.567972 5.831569 4.671459 46 H 6.388512 7.365559 7.234631 6.075971 4.852638 47 H 6.786578 7.931726 8.070699 7.097701 5.792994 48 H 7.795996 8.885357 8.868390 7.749118 6.477082 26 27 28 29 30 26 C 0.000000 27 C 1.391450 0.000000 28 C 2.399802 1.382720 0.000000 29 C 2.817709 2.424868 1.382597 0.000000 30 C 2.438201 2.783230 2.377315 1.387495 0.000000 31 C 1.389826 2.372707 2.711554 2.385380 1.380451 32 H 5.178421 5.197210 5.788165 6.330905 6.308400 33 H 3.317507 4.217985 4.635449 4.342229 3.458701 34 H 3.186650 3.600926 4.983224 5.862818 5.620440 35 H 2.730641 3.957665 4.902335 4.980132 4.073005 36 H 7.239870 8.243240 9.523075 9.952020 9.145743 37 H 8.275065 9.089643 10.453236 11.088446 10.439229 38 H 9.986029 10.579942 11.962405 12.776986 12.298487 39 H 8.093815 8.140630 9.429288 10.555789 10.527032 40 H 5.849957 6.077949 7.420673 8.430992 8.274607 41 H 2.141366 1.078042 2.141846 3.396276 3.861177 42 H 3.897167 3.395728 2.139895 1.079720 2.158589 43 H 3.400927 3.862477 3.371850 2.159221 1.079848 44 H 2.893559 4.195515 5.174232 5.231442 4.255262 45 H 3.445012 4.439242 5.674683 6.126264 5.449568 46 H 3.332840 3.571884 4.672452 5.444916 5.294256 47 H 3.989188 4.596641 5.507100 5.901888 5.445641 48 H 2.650704 3.029440 3.780078 4.192788 3.926530 31 32 33 34 35 31 C 0.000000 32 H 5.755196 0.000000 33 H 2.846689 4.156079 0.000000 34 H 4.419744 5.338422 5.192718 0.000000 35 H 2.836837 7.020799 4.395001 3.496414 0.000000 36 H 7.794756 9.303095 8.102922 5.205918 5.200649 37 H 9.065196 9.221292 9.025425 5.607045 6.804625 38 H 10.951291 10.145542 10.808768 6.980497 8.920826 39 H 9.379562 8.316819 9.775581 4.966737 8.047677 40 H 7.081701 7.179286 7.761977 2.714451 5.596626 41 H 3.357450 5.120532 4.925336 3.164677 4.426426 42 H 3.376758 7.020600 5.116467 6.912428 5.978835 43 H 2.129030 6.980975 3.694139 6.536518 4.565885 44 H 2.962517 5.158176 2.569528 3.514403 2.436607 45 H 4.127568 4.666387 3.723630 2.364256 3.235112 46 H 4.330682 7.445004 6.330974 2.618325 3.054120 47 H 4.501725 8.592694 6.656665 3.882986 2.510908 48 H 3.179287 7.624866 5.695724 3.710489 2.480011 36 37 38 39 40 36 H 0.000000 37 H 2.288597 0.000000 38 H 4.692506 2.452570 0.000000 39 H 6.284758 4.944282 4.291303 0.000000 40 H 4.747863 4.284661 4.943250 2.468588 0.000000 41 H 8.143036 8.766704 10.057789 7.303021 5.388755 42 H 11.009250 12.167219 13.845864 11.531257 9.447643 43 H 9.656980 11.075476 13.035210 11.483156 9.193222 44 H 5.568082 6.680296 8.662045 8.034517 5.840963 45 H 4.828943 5.421327 7.152330 6.378030 4.350941 46 H 5.798443 6.828711 8.389582 6.297515 3.968690 47 H 5.431630 6.980764 8.863058 7.504400 5.122975 48 H 6.718864 8.085668 9.876196 8.002550 5.629425 41 42 43 44 45 41 H 0.000000 42 H 4.276049 0.000000 43 H 4.940495 2.518887 0.000000 44 H 4.656740 6.241406 4.704750 0.000000 45 H 4.486109 7.183341 6.112917 1.767103 0.000000 46 H 3.331901 6.394605 6.161954 4.647765 4.345110 47 H 4.703186 6.804704 6.076944 4.763040 4.908636 48 H 3.316206 5.081629 4.681543 4.406104 4.776394 46 47 48 46 H 0.000000 47 H 1.770290 0.000000 48 H 1.768591 1.767173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372162 0.0709088 0.0661036 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9072099314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.8673112713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.023309 -0.014035 0.016342 Rot= 1.000000 0.000433 0.000115 -0.000426 Ang= 0.07 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3195 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3334 642. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55756600 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000855540 -0.000418381 -0.000387707 2 9 -0.000285230 -0.000754343 -0.000045035 3 9 0.000718667 -0.000356777 -0.000446776 4 8 0.002537993 0.002236517 -0.003235009 5 7 0.002252144 0.001554282 0.000105000 6 7 0.000191855 -0.001642134 0.000960230 7 7 0.000501347 0.001259335 -0.000456148 8 7 -0.001118934 -0.000772527 0.001776274 9 7 -0.000111140 -0.000155045 0.000171769 10 6 -0.002589842 -0.000221032 -0.000701351 11 6 -0.000169785 -0.000364736 0.000525418 12 6 -0.000579765 -0.000173807 0.000074878 13 6 -0.000083276 0.000012401 -0.000232210 14 6 0.000838067 -0.000177244 -0.000616796 15 6 -0.000286495 -0.000056851 -0.000148556 16 6 -0.002087743 0.001394039 -0.000164854 17 6 0.000384316 -0.000041127 -0.000144210 18 6 0.000061015 -0.000226432 0.000802384 19 6 0.000385407 0.000222435 -0.000272464 20 6 0.000146744 -0.000094785 -0.000013651 21 6 -0.000109868 0.000054620 -0.000211337 22 6 0.000351794 -0.000198487 0.000083821 23 6 -0.000504579 0.000051051 0.000100355 24 6 0.000318703 -0.000201794 0.000200271 25 6 -0.000365483 0.000318466 0.000067836 26 6 0.000104208 -0.000253999 0.000290629 27 6 -0.000181416 -0.000187848 0.000105859 28 6 -0.001058873 0.000538759 0.000820374 29 6 0.000412592 -0.000250544 -0.000315969 30 6 -0.000061535 -0.000023474 0.000202551 31 6 -0.000147199 0.000076028 0.000043420 32 1 -0.000197794 -0.000110470 -0.000012916 33 1 0.000317548 0.000204235 0.000050879 34 1 -0.000676614 -0.001675005 0.001140349 35 1 -0.000055225 0.000265993 -0.000259619 36 1 -0.000024225 0.000092875 -0.000107017 37 1 0.000034488 -0.000075455 -0.000018769 38 1 -0.000000079 -0.000000524 -0.000077396 39 1 -0.000087653 0.000020997 0.000034387 40 1 0.000073835 -0.000104039 -0.000005732 41 1 0.000047955 -0.000119441 0.000048598 42 1 -0.000100150 0.000049025 0.000049968 43 1 0.000030589 0.000003089 -0.000029667 44 1 0.000477978 0.000469769 0.000089389 45 1 -0.000031746 0.000014410 -0.000034430 46 1 0.000069239 0.000013408 0.000063213 47 1 -0.000065085 -0.000144254 -0.000004301 48 1 -0.000132289 -0.000051181 0.000134070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235009 RMS 0.000690974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509235 RMS 0.000579275 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.90D-05 DEPred=-3.02D-04 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00331 0.00385 0.00645 0.00784 Eigenvalues --- 0.01004 0.01213 0.01322 0.01376 0.01540 Eigenvalues --- 0.01717 0.01733 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02292 0.02295 Eigenvalues --- 0.02298 0.02311 0.02317 0.02335 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04233 0.04463 Eigenvalues --- 0.04737 0.05140 0.05421 0.05634 0.05691 Eigenvalues --- 0.05828 0.06622 0.07164 0.09560 0.12750 Eigenvalues --- 0.15324 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16311 Eigenvalues --- 0.17108 0.17502 0.18391 0.21985 0.22142 Eigenvalues --- 0.22370 0.22831 0.23353 0.23490 0.23622 Eigenvalues --- 0.23805 0.24289 0.24548 0.24785 0.24966 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26458 0.27683 0.29495 0.29824 Eigenvalues --- 0.31085 0.31562 0.33375 0.34480 0.34900 Eigenvalues --- 0.34972 0.35028 0.35058 0.35085 0.35516 Eigenvalues --- 0.35827 0.35950 0.35957 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36256 0.36295 0.36461 Eigenvalues --- 0.36657 0.39088 0.41247 0.42160 0.42921 Eigenvalues --- 0.43579 0.43805 0.44589 0.46072 0.46114 Eigenvalues --- 0.47184 0.47308 0.47452 0.47815 0.47936 Eigenvalues --- 0.48459 0.48812 0.48925 0.49673 0.52055 Eigenvalues --- 0.52623 0.53690 0.54550 0.56444 0.59290 Eigenvalues --- 0.62341 0.64728 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.29638327D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54356 0.45644 Iteration 1 RMS(Cart)= 0.10168202 RMS(Int)= 0.00161911 Iteration 2 RMS(Cart)= 0.00327037 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00077 0.00066 -0.00337 -0.00271 3.27372 R2 3.23592 0.00014 0.00111 -0.00337 -0.00226 3.23366 R3 2.56341 -0.00010 0.00146 -0.00468 -0.00323 2.56018 R4 2.53644 0.00091 -0.00239 0.00841 0.00603 2.54247 R5 2.65171 0.00073 -0.00223 0.00791 0.00569 2.65739 R6 1.83427 0.00185 -0.00132 0.00614 0.00481 1.83908 R7 2.54979 -0.00103 -0.00120 0.00269 0.00150 2.55129 R8 2.53874 0.00008 0.00236 -0.00733 -0.00497 2.53378 R9 2.72289 0.00059 -0.00252 0.00876 0.00625 2.72914 R10 2.49172 0.00003 -0.00027 0.00086 0.00059 2.49231 R11 2.56345 -0.00011 -0.00006 0.00006 0.00000 2.56346 R12 2.49016 -0.00053 -0.00312 0.00937 0.00625 2.49641 R13 2.45759 0.00127 -0.00033 0.00218 0.00185 2.45944 R14 2.60068 0.00024 -0.00025 0.00109 0.00084 2.60152 R15 2.19068 0.00010 -0.00054 0.00175 0.00121 2.19189 R16 2.03620 -0.00021 -0.00050 0.00125 0.00074 2.03694 R17 2.03602 -0.00022 0.00014 -0.00080 -0.00066 2.03536 R18 2.92321 0.00114 0.00020 0.00168 0.00189 2.92509 R19 2.05315 -0.00020 0.00077 -0.00275 -0.00198 2.05117 R20 2.05486 -0.00004 0.00036 -0.00119 -0.00083 2.05403 R21 2.94830 0.00144 0.00130 -0.00100 0.00030 2.94860 R22 2.86895 -0.00115 -0.00106 0.00122 0.00015 2.86910 R23 2.88929 0.00016 0.00004 0.00018 0.00023 2.88951 R24 2.83206 0.00197 0.00024 0.00270 0.00294 2.83500 R25 2.05920 0.00026 0.00070 -0.00177 -0.00107 2.05813 R26 2.05647 0.00006 -0.00026 0.00090 0.00065 2.05712 R27 2.05650 0.00013 0.00047 -0.00127 -0.00080 2.05570 R28 2.05728 -0.00015 -0.00011 0.00010 -0.00001 2.05726 R29 2.58363 -0.00053 -0.00019 -0.00004 -0.00024 2.58340 R30 2.03388 -0.00009 -0.00024 0.00063 0.00038 2.03426 R31 2.76972 0.00020 0.00031 -0.00067 -0.00036 2.76935 R32 2.69675 0.00009 0.00093 -0.00281 -0.00187 2.69487 R33 2.64307 -0.00007 -0.00090 0.00273 0.00184 2.64491 R34 2.64249 -0.00014 -0.00107 0.00321 0.00214 2.64463 R35 2.60968 0.00024 0.00017 -0.00027 -0.00010 2.60958 R36 2.04252 -0.00007 0.00039 -0.00134 -0.00094 2.04157 R37 2.64366 -0.00027 -0.00097 0.00272 0.00174 2.64541 R38 2.04142 -0.00008 0.00007 -0.00034 -0.00027 2.04115 R39 2.64121 -0.00015 -0.00080 0.00232 0.00152 2.64273 R40 2.61166 0.00026 0.00033 -0.00074 -0.00041 2.61124 R41 2.04169 -0.00009 -0.00002 -0.00009 -0.00011 2.04159 R42 2.04057 0.00001 0.00009 -0.00025 -0.00017 2.04040 R43 2.62946 -0.00042 -0.00067 0.00159 0.00092 2.63038 R44 2.62639 -0.00035 -0.00030 0.00050 0.00020 2.62659 R45 2.61296 -0.00024 0.00004 -0.00041 -0.00037 2.61259 R46 2.03720 0.00013 0.00008 -0.00005 0.00003 2.03723 R47 2.61273 -0.00011 0.00001 -0.00016 -0.00014 2.61259 R48 2.62199 0.00025 0.00002 0.00027 0.00029 2.62227 R49 2.04037 -0.00004 -0.00008 0.00017 0.00009 2.04047 R50 2.60867 -0.00004 -0.00043 0.00130 0.00087 2.60955 R51 2.04062 -0.00001 0.00012 -0.00040 -0.00027 2.04034 A1 1.56087 0.00087 -0.00009 0.00212 0.00203 1.56291 A2 1.85726 0.00028 0.00342 -0.00973 -0.00632 1.85094 A3 1.91282 0.00103 0.00143 -0.00219 -0.00075 1.91207 A4 2.12534 -0.00078 -0.00259 0.00645 0.00386 2.12920 A5 2.24229 -0.00025 0.00120 -0.00425 -0.00305 2.23924 A6 1.78918 -0.00169 -0.00377 0.00776 0.00399 1.79317 A7 1.78888 -0.00134 -0.00237 0.00430 0.00193 1.79081 A8 1.95609 0.00115 0.00158 -0.00206 -0.00048 1.95562 A9 2.00675 0.00182 0.00423 -0.00875 -0.00452 2.00223 A10 2.12429 -0.00099 -0.00218 0.00429 0.00211 2.12640 A11 2.15212 -0.00083 -0.00205 0.00445 0.00240 2.15452 A12 1.92711 0.00017 0.00048 -0.00111 -0.00063 1.92647 A13 2.13595 0.00022 0.00036 -0.00027 0.00009 2.13604 A14 2.22005 -0.00039 -0.00082 0.00130 0.00048 2.22052 A15 1.96955 0.00110 0.00205 -0.00348 -0.00143 1.96812 A16 1.88537 -0.00074 0.00061 -0.00324 -0.00263 1.88274 A17 1.88213 -0.00035 -0.00165 0.00257 0.00092 1.88305 A18 1.92932 0.00045 -0.00166 0.00927 0.00762 1.93694 A19 1.89762 -0.00063 -0.00054 -0.00139 -0.00193 1.89569 A20 1.89818 0.00013 0.00119 -0.00399 -0.00279 1.89539 A21 1.91488 -0.00028 0.00251 -0.00639 -0.00386 1.91102 A22 1.92267 0.00192 0.00206 0.00290 0.00498 1.92764 A23 1.86934 -0.00122 -0.00312 0.00284 -0.00028 1.86906 A24 1.90044 -0.00077 0.00129 -0.00477 -0.00346 1.89698 A25 1.93855 0.00152 -0.00029 0.00390 0.00361 1.94215 A26 1.91798 -0.00112 -0.00250 0.00166 -0.00084 1.91714 A27 1.93887 -0.00046 -0.00030 0.00367 0.00337 1.94224 A28 1.90993 0.00235 0.00427 -0.00075 0.00350 1.91343 A29 1.88445 -0.00085 -0.00226 0.00007 -0.00218 1.88226 A30 1.91691 -0.00065 -0.00003 0.00239 0.00235 1.91926 A31 1.91366 0.00054 0.00017 -0.00296 -0.00278 1.91088 A32 1.89935 -0.00094 -0.00192 -0.00260 -0.00453 1.89482 A33 1.91684 -0.00012 -0.00142 0.00400 0.00258 1.91941 A34 1.92694 0.00012 0.00191 -0.00562 -0.00371 1.92323 A35 1.92860 0.00003 -0.00069 0.00230 0.00161 1.93021 A36 1.89984 -0.00001 0.00053 -0.00178 -0.00126 1.89859 A37 1.89663 0.00007 -0.00101 0.00346 0.00244 1.89908 A38 1.89438 -0.00007 0.00068 -0.00236 -0.00168 1.89271 A39 1.98703 -0.00142 -0.00091 -0.00016 -0.00107 1.98596 A40 2.14662 -0.00108 -0.00204 0.00381 0.00177 2.14840 A41 2.14953 0.00251 0.00294 -0.00365 -0.00071 2.14881 A42 1.92843 0.00007 0.00034 -0.00120 -0.00086 1.92757 A43 2.10943 -0.00014 0.00071 -0.00255 -0.00184 2.10759 A44 2.24509 0.00007 -0.00109 0.00384 0.00275 2.24784 A45 1.99229 -0.00066 -0.00092 0.00129 0.00037 1.99267 A46 2.08477 0.00027 0.00025 -0.00014 0.00011 2.08489 A47 2.20606 0.00039 0.00066 -0.00116 -0.00049 2.20557 A48 2.11496 0.00006 0.00081 -0.00241 -0.00160 2.11336 A49 2.09102 0.00009 0.00017 -0.00033 -0.00016 2.09086 A50 2.07720 -0.00015 -0.00098 0.00274 0.00176 2.07897 A51 2.10746 0.00006 0.00051 -0.00145 -0.00094 2.10652 A52 2.09704 -0.00002 -0.00095 0.00295 0.00200 2.09904 A53 2.07856 -0.00005 0.00041 -0.00143 -0.00102 2.07754 A54 2.08985 0.00002 0.00106 -0.00329 -0.00223 2.08762 A55 2.10066 -0.00002 0.00109 -0.00348 -0.00239 2.09827 A56 2.09264 -0.00000 -0.00216 0.00678 0.00463 2.09727 A57 2.09314 0.00013 0.00071 -0.00193 -0.00122 2.09192 A58 2.09533 -0.00012 0.00139 -0.00464 -0.00324 2.09209 A59 2.09471 -0.00001 -0.00211 0.00657 0.00446 2.09918 A60 2.08992 -0.00001 0.00155 -0.00490 -0.00335 2.08657 A61 2.09263 0.00000 -0.00204 0.00642 0.00438 2.09701 A62 2.10063 0.00001 0.00050 -0.00152 -0.00103 2.09960 A63 2.10719 0.00008 -0.00004 0.00035 0.00031 2.10750 A64 2.08092 0.00007 -0.00118 0.00401 0.00283 2.08375 A65 2.09505 -0.00016 0.00122 -0.00436 -0.00314 2.09191 A66 2.10370 -0.00024 -0.00142 0.00392 0.00249 2.10619 A67 2.13568 -0.00013 0.00041 -0.00157 -0.00117 2.13450 A68 2.04380 0.00038 0.00101 -0.00240 -0.00141 2.04238 A69 2.09050 -0.00019 -0.00014 -0.00009 -0.00024 2.09027 A70 2.08944 0.00007 -0.00093 0.00310 0.00217 2.09161 A71 2.10324 0.00011 0.00105 -0.00299 -0.00193 2.10131 A72 2.06991 -0.00018 0.00088 -0.00321 -0.00233 2.06758 A73 2.07458 0.00003 -0.00012 0.00041 0.00029 2.07488 A74 2.13869 0.00016 -0.00076 0.00280 0.00203 2.14072 A75 2.06353 -0.00013 0.00068 -0.00234 -0.00166 2.06187 A76 2.09786 0.00018 -0.00140 0.00491 0.00351 2.10137 A77 2.12177 -0.00005 0.00071 -0.00254 -0.00183 2.11994 A78 2.07756 -0.00006 -0.00008 0.00016 0.00009 2.07765 A79 2.12266 -0.00001 0.00076 -0.00248 -0.00173 2.12093 A80 2.08296 0.00007 -0.00068 0.00233 0.00165 2.08461 A81 2.07483 -0.00030 0.00080 -0.00313 -0.00234 2.07250 A82 2.05577 0.00047 -0.00007 0.00135 0.00127 2.05704 A83 2.15226 -0.00015 -0.00071 0.00192 0.00121 2.15347 A84 3.14530 -0.00037 -0.00261 -0.00374 -0.00635 3.13895 A85 3.13785 0.00029 0.00290 0.00042 0.00332 3.14117 D1 -0.00227 0.00011 0.00074 0.00223 0.00298 0.00071 D2 3.13978 -0.00018 -0.00198 -0.00133 -0.00332 3.13646 D3 0.00743 -0.00008 -0.00053 -0.00145 -0.00198 0.00546 D4 -3.11254 -0.00004 0.00142 -0.00597 -0.00456 -3.11710 D5 1.18808 0.00033 -0.01811 0.07706 0.05894 1.24702 D6 -0.90386 0.00026 -0.02262 0.08515 0.06255 -0.84131 D7 -2.98929 0.00126 -0.01890 0.07983 0.06092 -2.92837 D8 0.00718 -0.00008 -0.00034 -0.00113 -0.00148 0.00570 D9 3.07576 -0.00003 0.00030 -0.00127 -0.00097 3.07479 D10 -0.00834 0.00001 -0.00018 0.00139 0.00121 -0.00713 D11 -3.13723 0.00008 -0.00177 0.00770 0.00593 -3.13129 D12 -3.07063 -0.00002 -0.00068 0.00095 0.00027 -3.07036 D13 0.08367 0.00005 -0.00226 0.00726 0.00500 0.08867 D14 -1.39518 0.00058 -0.00728 0.03579 0.02851 -1.36667 D15 2.74973 -0.00019 -0.00696 0.02861 0.02165 2.77138 D16 0.70100 0.00024 -0.00781 0.03365 0.02584 0.72684 D17 1.65852 0.00068 -0.00655 0.03586 0.02931 1.68783 D18 -0.47976 -0.00009 -0.00623 0.02868 0.02245 -0.45731 D19 -2.52849 0.00034 -0.00708 0.03372 0.02664 -2.50185 D20 -0.00397 0.00011 0.00074 0.00062 0.00136 -0.00261 D21 3.12997 0.00003 0.00041 -0.00050 -0.00009 3.12988 D22 -0.00080 -0.00011 -0.00084 0.00017 -0.00067 -0.00148 D23 -3.13460 -0.00002 -0.00051 0.00131 0.00080 -3.13380 D24 0.00543 0.00005 0.00057 -0.00090 -0.00033 0.00510 D25 3.13356 -0.00002 0.00226 -0.00760 -0.00535 3.12821 D26 -0.00359 -0.00010 -0.00074 -0.00236 -0.00310 -0.00669 D27 3.13754 0.00019 0.00200 0.00121 0.00320 3.14074 D28 0.00962 0.00004 0.00032 0.00122 0.00154 0.01117 D29 3.14074 0.00001 0.00003 0.00099 0.00102 -3.14143 D30 1.24316 -0.00103 -0.01671 0.01574 -0.00097 1.24219 D31 -2.93457 0.00067 -0.01181 0.01245 0.00064 -2.93393 D32 -0.82020 -0.00027 -0.01426 0.01386 -0.00040 -0.82061 D33 -2.92656 -0.00090 -0.01569 0.01583 0.00014 -2.92642 D34 -0.82110 0.00080 -0.01079 0.01253 0.00175 -0.81935 D35 1.29327 -0.00014 -0.01324 0.01394 0.00070 1.29397 D36 -0.84411 -0.00086 -0.01556 0.01564 0.00008 -0.84402 D37 1.26135 0.00084 -0.01066 0.01235 0.00169 1.26304 D38 -2.90747 -0.00010 -0.01311 0.01376 0.00065 -2.90682 D39 -1.00449 0.00082 0.02015 0.05237 0.07251 -0.93199 D40 1.11503 0.00128 0.02278 0.05725 0.08003 1.19506 D41 -3.10338 0.00097 0.02155 0.05376 0.07530 -3.02809 D42 -3.10515 0.00048 0.01495 0.06143 0.07638 -3.02877 D43 -0.98563 0.00093 0.01759 0.06631 0.08390 -0.90173 D44 1.07914 0.00062 0.01635 0.06281 0.07917 1.15831 D45 1.05113 -0.00020 0.01606 0.05861 0.07466 1.12579 D46 -3.11253 0.00026 0.01870 0.06349 0.08219 -3.03035 D47 -1.04776 -0.00005 0.01746 0.05999 0.07745 -0.97031 D48 0.09183 0.00007 -0.01266 -0.00008 -0.01274 0.07909 D49 -3.05425 -0.00020 -0.01160 -0.01288 -0.02450 -3.07875 D50 2.18254 -0.00016 -0.01170 -0.00384 -0.01553 2.16701 D51 -0.96354 -0.00043 -0.01064 -0.01664 -0.02729 -0.99083 D52 -1.99661 -0.00089 -0.01192 -0.00618 -0.01809 -2.01470 D53 1.14049 -0.00116 -0.01086 -0.01898 -0.02984 1.11065 D54 1.01387 0.00105 -0.00123 0.00760 0.00637 1.02024 D55 3.10899 0.00103 -0.00028 0.00439 0.00411 3.11310 D56 -1.07832 0.00103 0.00136 -0.00070 0.00066 -1.07766 D57 -1.10156 -0.00117 -0.00639 0.00454 -0.00185 -1.10341 D58 0.99356 -0.00119 -0.00544 0.00133 -0.00411 0.98945 D59 3.08944 -0.00119 -0.00380 -0.00376 -0.00756 3.08188 D60 3.09536 0.00005 -0.00411 0.00809 0.00398 3.09933 D61 -1.09271 0.00003 -0.00316 0.00488 0.00171 -1.09100 D62 1.00317 0.00003 -0.00152 -0.00021 -0.00174 1.00143 D63 2.32094 -0.00016 -0.00829 0.02075 0.01246 2.33339 D64 -0.82015 -0.00047 -0.01127 0.01685 0.00557 -0.81458 D65 -1.82952 0.00038 -0.00589 0.02636 0.02047 -1.80905 D66 1.31257 0.00007 -0.00888 0.02247 0.01359 1.32616 D67 0.26547 0.00008 -0.00688 0.02259 0.01571 0.28119 D68 -2.87562 -0.00024 -0.00986 0.01869 0.00883 -2.86679 D69 -0.01116 0.00005 0.00025 0.00047 0.00072 -0.01044 D70 -3.14141 0.00008 0.00056 0.00071 0.00127 -3.14014 D71 3.10668 0.00000 -0.00185 0.00533 0.00348 3.11016 D72 -0.02358 0.00003 -0.00153 0.00557 0.00404 -0.01954 D73 2.88761 0.00009 -0.00343 0.01415 0.01073 2.89834 D74 -0.25394 0.00008 -0.00372 0.01479 0.01107 -0.24287 D75 -0.26586 0.00005 -0.00377 0.01391 0.01014 -0.25571 D76 2.87577 0.00005 -0.00406 0.01455 0.01049 2.88626 D77 3.13192 0.00001 -0.00086 0.00288 0.00202 3.13394 D78 -0.02735 0.00002 -0.00220 0.00732 0.00512 -0.02223 D79 -0.00970 0.00002 -0.00056 0.00224 0.00168 -0.00802 D80 3.11421 0.00003 -0.00191 0.00668 0.00478 3.11899 D81 -3.13548 -0.00001 0.00104 -0.00335 -0.00231 -3.13779 D82 -0.00121 -0.00003 0.00089 -0.00341 -0.00252 -0.00373 D83 0.00614 -0.00002 0.00075 -0.00273 -0.00198 0.00417 D84 3.14042 -0.00004 0.00060 -0.00278 -0.00218 3.13824 D85 0.00646 -0.00000 -0.00014 0.00029 0.00015 0.00661 D86 3.13899 -0.00000 -0.00048 0.00136 0.00088 3.13987 D87 -3.11764 -0.00002 0.00121 -0.00415 -0.00294 -3.12058 D88 0.01489 -0.00002 0.00086 -0.00307 -0.00221 0.01268 D89 3.13949 -0.00002 0.00063 -0.00251 -0.00189 3.13761 D90 0.00042 -0.00001 0.00067 -0.00240 -0.00173 -0.00131 D91 0.00692 -0.00002 0.00095 -0.00353 -0.00258 0.00434 D92 -3.13215 -0.00001 0.00099 -0.00342 -0.00243 -3.13458 D93 3.14019 0.00003 -0.00044 0.00203 0.00160 -3.14140 D94 0.00186 0.00003 -0.00084 0.00327 0.00244 0.00430 D95 -0.00392 0.00002 -0.00048 0.00192 0.00144 -0.00248 D96 3.14094 0.00002 -0.00088 0.00316 0.00228 -3.13997 D97 0.00059 -0.00000 -0.00023 0.00066 0.00042 0.00101 D98 -3.13363 0.00002 -0.00007 0.00068 0.00061 -3.13302 D99 3.13890 -0.00000 0.00016 -0.00057 -0.00041 3.13849 D100 0.00468 0.00002 0.00033 -0.00055 -0.00022 0.00446 D101 3.13283 -0.00003 0.00079 -0.00463 -0.00384 3.12899 D102 -0.01085 -0.00011 -0.00284 0.00442 0.00158 -0.00927 D103 -0.00450 0.00022 -0.00021 0.00752 0.00731 0.00281 D104 3.13500 0.00015 -0.00384 0.01657 0.01274 -3.13545 D105 0.03570 -0.00033 -0.00142 -0.00185 -0.00328 0.03242 D106 -3.13397 0.00008 -0.00030 0.00422 0.00391 -3.13007 D107 -3.11024 -0.00059 -0.00040 -0.01423 -0.01462 -3.12486 D108 0.00328 -0.00019 0.00072 -0.00816 -0.00744 -0.00416 D109 -3.14053 -0.00008 0.00049 -0.00394 -0.00345 3.13920 D110 0.00052 -0.00011 -0.00045 -0.00196 -0.00241 -0.00189 D111 0.00317 -0.00001 0.00415 -0.01306 -0.00891 -0.00574 D112 -3.13896 -0.00004 0.00322 -0.01109 -0.00787 3.13635 D113 -3.13726 -0.00008 -0.00033 -0.00151 -0.00184 -3.13910 D114 -0.00166 0.00002 -0.00149 0.00508 0.00359 0.00193 D115 0.00487 -0.00005 0.00061 -0.00349 -0.00288 0.00199 D116 3.14047 0.00005 -0.00055 0.00310 0.00255 -3.14016 D117 -0.00603 0.00010 -0.00011 0.00304 0.00294 -0.00309 D118 3.13146 0.00018 -0.00070 0.00712 0.00642 3.13788 D119 -3.14154 -0.00001 0.00109 -0.00367 -0.00258 3.13907 D120 -0.00406 0.00007 0.00050 0.00040 0.00091 -0.00315 D121 3.11586 0.00042 0.00056 0.00881 0.00937 3.12523 D122 0.00206 0.00003 -0.00057 0.00287 0.00230 0.00436 D123 -0.02172 0.00033 0.00113 0.00484 0.00597 -0.01575 D124 -3.13552 -0.00006 0.00000 -0.00110 -0.00110 -3.13662 Item Value Threshold Converged? Maximum Force 0.002509 0.000002 NO RMS Force 0.000579 0.000001 NO Maximum Displacement 0.370071 0.000006 NO RMS Displacement 0.102135 0.000004 NO Predicted change in Energy=-3.925908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.923029 8.021172 6.635144 2 9 0 -1.718247 11.013993 3.099542 3 9 0 2.257093 9.312551 -0.151458 4 8 0 1.186873 8.247152 4.396945 5 7 0 1.125838 11.184577 5.025273 6 7 0 2.411084 10.945820 5.362708 7 7 0 2.230115 12.930499 4.311917 8 7 0 -0.473234 7.321042 6.486494 9 7 0 3.570795 4.177721 12.104239 10 6 0 3.033256 12.019750 4.916611 11 6 0 1.038805 12.366000 4.397216 12 6 0 0.081445 10.213900 5.254922 13 6 0 0.072852 9.082164 4.198951 14 6 0 -1.250785 8.269476 4.347820 15 6 0 -1.251648 7.039036 3.440046 16 6 0 -1.427345 7.851265 5.777705 17 6 0 -2.191344 7.333094 8.020538 18 6 0 -0.883578 7.025901 7.767006 19 6 0 2.815372 4.660940 11.368577 20 6 0 0.065012 6.421513 8.706432 21 6 0 -0.209079 6.370968 10.078026 22 6 0 0.686535 5.791471 10.954965 23 6 0 1.884511 5.256241 10.467035 24 6 0 2.173573 5.305800 9.099660 25 6 0 1.267038 5.884342 8.231969 26 6 0 0.178858 9.641196 2.791342 27 6 0 1.193809 9.222738 1.935623 28 6 0 1.263723 9.733038 0.652627 29 6 0 0.356100 10.655548 0.166250 30 6 0 -0.660411 11.080821 1.009703 31 6 0 -0.727777 10.567799 2.290012 32 1 0 4.095943 12.152912 5.038425 33 1 0 0.102159 12.764647 4.045296 34 1 0 1.007393 7.748017 5.212893 35 1 0 -2.076937 8.923962 4.073415 36 1 0 -2.757615 7.178871 8.922960 37 1 0 -1.121723 6.798641 10.467050 38 1 0 0.467987 5.758044 12.012224 39 1 0 3.098035 4.890774 8.725085 40 1 0 1.481596 5.918156 7.174308 41 1 0 1.918583 8.500780 2.275750 42 1 0 0.444389 11.029181 -0.842959 43 1 0 -1.396575 11.801963 0.687561 44 1 0 -0.867026 10.741561 5.266761 45 1 0 0.245044 9.772903 6.234823 46 1 0 -0.403515 6.399906 3.679188 47 1 0 -2.168686 6.470591 3.578919 48 1 0 -1.184618 7.334578 2.394418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.786330 0.000000 3 F 8.634772 5.409920 0.000000 4 O 4.685285 4.216442 4.792538 0.000000 5 N 5.384435 3.438947 5.619854 3.004494 0.000000 6 N 6.214936 4.709346 5.753026 3.116761 1.350083 7 N 7.486906 4.553285 5.745606 4.798887 2.185531 8 N 2.552210 5.163273 7.448705 2.824863 4.429346 9 N 9.319489 12.481712 13.352692 9.035802 10.256003 10 C 7.376945 5.185563 5.797989 4.232219 2.085081 11 C 6.291422 3.333649 5.612326 4.121508 1.340817 12 C 3.967358 2.919709 5.897017 2.413750 1.444199 13 C 4.004503 2.854592 4.873401 1.406232 2.492334 14 C 2.844276 3.051080 5.799716 2.438255 3.821661 15 C 3.737212 4.016708 5.511718 2.884716 5.034967 16 C 1.732380 4.154519 7.131999 2.982844 4.265662 17 C 1.711179 6.163525 9.512536 5.037685 5.899935 18 C 2.535949 6.195706 8.820128 4.139508 5.371168 19 C 8.162462 11.370660 12.436252 8.007282 9.254721 20 C 3.972095 7.463786 9.572123 4.812817 6.112533 21 C 4.684243 8.516719 10.925989 6.143567 7.105149 22 C 6.054865 9.734752 11.756585 7.020565 8.027443 23 C 6.740970 10.020555 11.372988 6.802811 8.082916 24 C 6.278729 9.150472 10.081875 5.633884 7.228997 25 C 4.967148 7.846468 9.111239 4.505187 6.196397 26 C 5.198172 2.361899 3.617615 2.353171 2.875629 27 C 6.362202 3.611561 2.344044 2.647626 3.660515 28 C 7.499992 4.064527 1.345417 4.029104 4.609339 29 C 7.716165 3.610485 2.349117 4.938556 4.947976 30 C 6.791647 2.343269 3.603735 4.787019 4.396164 31 C 5.494052 1.354791 4.055350 3.672935 3.361244 32 H 8.299805 6.233876 6.195474 4.912143 3.123998 33 H 6.193515 2.696871 5.845806 4.659186 2.122474 34 H 4.188751 4.749944 5.725886 0.973200 3.443715 35 H 2.844883 2.333520 6.065011 3.348909 4.034127 36 H 2.443550 7.049868 10.585128 6.097952 6.805795 37 H 4.407129 8.509124 11.423171 6.653868 7.341723 38 H 6.747869 10.575468 12.798069 8.043937 8.871162 39 H 7.100737 9.609220 9.952503 5.800914 7.562415 40 H 4.910610 7.267067 8.111113 3.636595 5.699132 41 H 6.532652 4.496821 2.581646 2.258140 3.923147 42 H 8.735539 4.496725 2.590538 5.978927 5.909710 43 H 7.210977 2.557738 4.500046 5.750688 5.055638 44 H 3.674253 2.344277 6.415550 3.346214 2.055745 45 H 3.642185 3.901897 6.711545 2.567635 2.057093 46 H 4.208816 4.832630 5.498743 2.541029 5.200379 47 H 3.509109 4.590773 6.448253 3.883955 5.930218 48 H 4.634354 3.784185 4.715849 3.235255 5.204046 6 7 8 9 10 6 N 0.000000 7 N 2.252967 0.000000 8 N 4.766677 6.595672 0.000000 9 N 9.622907 11.795288 7.602216 0.000000 10 C 1.318873 1.356523 6.069421 10.651214 0.000000 11 C 2.198235 1.321042 5.665947 11.526365 2.089855 12 C 2.444288 3.589701 3.192659 9.773646 3.476886 13 C 3.208563 4.413187 2.938132 9.938951 4.231836 14 C 4.647806 5.817481 2.465369 10.007604 5.721983 15 C 5.689921 6.898708 3.156945 10.320432 6.734104 16 C 4.947932 6.428388 1.301478 8.860099 6.165608 17 C 6.426367 8.039534 2.303331 7.735324 7.674343 18 C 5.656962 7.516449 1.376663 6.838505 6.957361 19 C 8.702507 10.886899 6.459551 1.159898 9.789148 20 C 6.095400 8.146553 2.454992 5.373100 7.383324 21 C 7.073100 9.067807 3.724448 4.816983 8.310335 22 C 7.798380 9.873118 4.863321 3.499138 8.986672 23 C 7.661772 9.843737 5.066268 2.585961 8.824504 24 C 6.769863 9.003428 4.230298 3.500327 7.957015 25 C 5.929592 8.120509 2.852953 4.818124 7.194050 26 C 3.646478 4.164050 4.411631 11.317457 4.280406 27 C 4.024386 4.524179 5.206334 11.597543 4.482537 28 C 4.997213 4.954601 6.547423 12.935360 5.151879 29 C 5.595569 5.086637 7.193901 13.957509 5.620866 30 C 5.329255 4.762464 6.645767 13.734796 5.457902 31 C 4.408720 4.291803 5.311938 12.475170 4.811710 32 H 2.097851 2.147969 6.805972 10.667951 1.077903 33 H 3.221000 2.150997 5.993610 12.276534 3.147283 34 H 3.495531 5.400456 1.999157 8.173658 4.737046 35 H 5.088469 5.887267 3.311218 10.904944 6.033983 36 H 7.319887 8.900583 3.342899 7.692607 8.545123 37 H 7.465529 9.312366 4.066726 5.618660 8.679354 38 H 8.654751 10.669767 5.819154 3.483289 9.804962 39 H 6.959962 9.212303 4.865332 3.485775 8.082758 40 H 5.424320 7.610947 2.502506 5.630105 6.688370 41 H 3.968638 4.885226 4.984269 10.863602 4.538700 42 H 6.510387 5.777246 8.265181 14.978212 6.391878 43 H 6.090012 5.249992 7.386395 14.599464 6.128270 44 H 3.285869 3.910941 3.652776 10.465627 4.119293 45 H 2.613053 4.196246 2.567273 8.764515 3.815773 46 H 5.605492 7.070006 2.955388 9.576780 6.702631 47 H 6.647095 7.849658 3.471573 10.529956 7.722874 48 H 5.897532 6.830192 4.153472 11.263228 6.789901 11 12 13 14 15 11 C 0.000000 12 C 2.506738 0.000000 13 C 3.428695 1.547893 0.000000 14 C 4.693205 2.525560 1.560333 0.000000 15 C 5.876980 3.892386 2.550414 1.529064 0.000000 16 C 5.326395 2.851630 2.501634 1.500216 2.480975 17 C 6.992315 4.594915 4.773925 3.905166 4.685126 18 C 6.600584 4.171951 4.227765 3.656796 4.342607 19 C 10.541537 8.699799 8.858452 8.879538 9.222667 20 C 7.406385 5.127903 5.234168 4.913633 5.463493 21 C 8.352797 6.173723 6.480246 6.125744 6.752484 22 C 9.292610 7.239787 7.539828 7.317657 7.860470 23 C 9.386511 7.415899 7.563642 7.506961 7.898887 24 C 8.558452 6.576356 6.533828 6.564266 6.838675 25 C 7.534542 5.386420 5.283691 5.207199 5.535308 26 C 3.277636 2.531147 1.518261 2.519547 3.039474 27 C 3.995443 3.638338 2.529616 3.564189 3.607229 28 C 4.583124 4.775995 3.797133 4.703106 4.621086 29 C 4.614413 5.115180 4.338022 5.075524 5.136317 30 C 4.001783 4.395883 3.834528 4.404001 4.753120 31 C 3.285521 3.093667 2.547972 3.128961 3.748224 32 H 3.130918 4.463500 5.130251 6.644209 7.569893 33 H 1.077067 2.823107 3.685803 4.704098 5.914536 34 H 4.689572 2.634336 1.918696 2.473791 2.957855 35 H 4.654065 2.778220 2.159254 1.089117 2.152953 36 H 7.861391 5.543119 5.826691 4.938812 5.687692 37 H 8.515060 6.346486 6.777208 6.294838 7.032315 38 H 10.098478 8.103407 8.500185 8.246488 8.836307 39 H 8.879746 7.034026 6.870617 7.034793 7.174009 40 H 7.034415 4.908959 4.565989 4.580791 4.761482 41 H 4.496059 3.896834 2.728265 3.793661 3.680033 42 H 5.440574 6.162837 5.417542 6.118314 6.094418 43 H 4.473338 5.056409 4.678288 5.088930 5.502967 44 H 2.650868 1.085432 2.185677 2.665132 4.146506 45 H 3.275821 1.086945 2.156744 2.838764 4.186275 46 H 6.179816 4.155078 2.773371 2.158756 1.088580 47 H 6.761172 4.678080 3.497034 2.160957 1.087830 48 H 5.854060 4.251575 2.809203 2.166608 1.088657 16 17 18 19 20 16 C 0.000000 17 C 2.425385 0.000000 18 C 2.221312 1.367076 0.000000 19 C 7.709518 6.589155 5.678607 0.000000 20 C 3.584517 2.528354 1.465479 4.213206 0.000000 21 C 4.708312 3.014683 2.494934 3.706349 1.399625 22 C 5.959469 4.389722 3.761936 2.445632 2.416433 23 C 6.300186 5.187606 4.252549 1.426066 2.787141 24 C 5.520995 4.932233 3.752451 2.444532 2.417742 25 C 4.141485 3.755528 2.478810 3.705719 1.399477 26 C 3.834333 6.187866 5.720644 10.262705 6.735548 27 C 4.849019 7.214998 6.568612 10.602834 7.413832 28 C 6.086817 8.484298 7.909101 11.956812 8.790158 29 C 6.521741 8.900449 8.513673 12.941231 9.536587 30 C 5.809653 8.095741 7.883738 12.672892 9.026352 31 C 4.475819 6.741236 6.524322 11.395842 7.680537 32 H 7.039703 8.464846 7.650296 9.891427 7.908958 33 H 5.429728 7.110869 6.910572 11.254422 7.871652 34 H 2.501524 4.276324 3.258945 7.119781 3.853896 35 H 2.115952 4.257197 4.320805 9.763576 5.684632 36 H 3.480569 1.076482 2.207180 6.586289 2.930478 37 H 4.815742 2.723077 2.720036 4.569818 2.156465 38 H 6.844201 5.048404 4.632070 2.669856 3.395709 39 H 6.158784 5.868461 4.618433 2.668477 3.397461 40 H 3.761561 4.025995 2.678141 4.577275 2.146505 41 H 4.886798 7.159439 6.338870 9.911009 7.008049 42 H 7.578637 9.958399 9.587557 13.974894 10.609684 43 H 6.443488 8.624094 8.555260 13.521050 9.766666 44 H 2.988115 4.577636 4.478574 9.368359 5.600254 45 H 2.588153 3.882967 3.341766 7.687274 4.168103 46 H 2.749263 4.786908 4.163242 8.515394 5.049076 47 H 2.700094 4.524644 4.415874 9.423080 5.593140 48 H 3.431109 5.715481 5.389861 10.182523 6.498983 21 22 23 24 25 21 C 0.000000 22 C 1.380930 0.000000 23 C 2.403553 1.399890 0.000000 24 C 2.787260 2.426792 1.398473 0.000000 25 C 2.413224 2.785734 2.402353 1.381811 0.000000 26 C 7.996289 9.040070 9.002963 7.910084 6.700636 27 C 8.740676 9.663305 9.433725 8.223489 7.127007 28 C 10.114880 11.045690 10.805077 9.580220 8.500523 29 C 10.812971 11.839122 11.730077 10.570185 9.415415 30 C 10.228435 11.344591 11.394889 10.335847 9.103823 31 C 8.862031 9.994749 10.094573 9.081727 7.824380 32 H 8.795548 9.332601 9.051205 8.189754 7.582638 33 H 8.796011 9.834135 10.039505 9.245093 8.137799 34 H 5.200537 6.074736 5.880841 4.736175 3.557460 35 H 6.786900 8.050156 8.368012 7.511396 6.141257 36 H 2.912373 4.232741 5.256425 5.277901 4.283819 37 H 1.080353 2.126559 3.378823 3.867468 3.396720 38 H 2.138976 1.080128 2.155448 3.405375 3.865845 39 H 3.867613 3.405723 2.154204 1.080362 2.140768 40 H 3.390427 3.865429 3.382680 2.135601 1.079734 41 H 8.362927 9.175352 8.810525 7.539142 6.538105 42 H 11.890915 12.910587 12.779544 11.601846 10.464246 43 H 10.912684 12.078284 12.216796 11.212025 9.951441 44 H 6.533241 7.698871 8.043789 7.313266 6.077768 45 H 5.152630 6.190837 6.403102 5.646373 4.489318 46 H 6.401857 7.382096 7.253819 6.100817 4.876923 47 H 6.788842 7.938486 8.083885 7.119728 5.813671 48 H 7.805001 8.897492 8.882914 7.768761 6.495445 26 27 28 29 30 26 C 0.000000 27 C 1.391937 0.000000 28 C 2.399889 1.382523 0.000000 29 C 2.819828 2.425980 1.382522 0.000000 30 C 2.439494 2.783511 2.376198 1.387648 0.000000 31 C 1.389932 2.372187 2.709968 2.385970 1.380913 32 H 5.167364 5.160977 5.754345 6.321915 6.324784 33 H 3.366634 4.264685 4.695752 4.422644 3.554097 34 H 3.183474 3.598618 4.980164 5.860590 5.617469 35 H 2.691978 3.918826 4.849371 4.917722 4.005610 36 H 7.230675 8.283358 9.544282 9.922826 9.068799 37 H 8.287829 9.166416 10.517791 11.098025 10.391885 38 H 10.009352 10.680301 12.061269 12.818938 12.274392 39 H 8.142322 8.275795 9.590453 10.677288 10.581575 40 H 5.896486 6.200557 7.558644 8.533609 8.321277 41 H 2.143134 1.078057 2.140520 3.396228 3.861437 42 H 3.899378 3.397850 2.141979 1.079768 2.157685 43 H 3.402469 3.862660 3.370290 2.158217 1.079702 44 H 2.903855 4.201231 5.181451 5.245821 4.275550 45 H 3.446634 4.436886 5.674522 6.133430 5.461902 46 H 3.410776 3.682369 4.800991 5.570299 5.394730 47 H 4.022931 4.645547 5.566702 5.961100 5.489078 48 H 2.708709 3.071246 3.844583 4.285719 4.028221 31 32 33 34 35 31 C 0.000000 32 H 5.773615 0.000000 33 H 2.931886 4.160630 0.000000 34 H 4.416471 5.382628 5.229656 0.000000 35 H 2.775420 7.032909 4.415892 3.492040 0.000000 36 H 7.720173 9.316756 7.948006 5.316372 5.198726 37 H 9.012529 9.239167 8.850425 5.748097 6.804997 38 H 10.912608 10.133621 10.615943 7.105059 8.917644 39 H 9.395510 8.205238 9.637093 4.986995 8.042697 40 H 7.096256 7.090062 7.652973 2.724042 5.595852 41 H 3.357974 5.070635 4.960972 3.166027 4.401688 42 H 3.376737 7.013366 5.198461 6.910597 5.912678 43 H 2.130329 7.015763 3.800966 6.533924 4.495530 44 H 2.985066 5.164795 2.554246 3.532372 2.488297 45 H 4.140021 4.682438 3.710117 2.392840 3.283897 46 H 4.405256 7.428979 6.395285 2.481998 3.053951 47 H 4.530409 8.582803 6.707412 3.793305 2.504391 48 H 3.267005 7.621774 5.819522 3.594390 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.281431 0.000000 38 H 4.686876 2.448997 0.000000 39 H 6.289927 4.947803 4.298208 0.000000 40 H 4.755849 4.288901 4.945551 2.464407 0.000000 41 H 8.234056 8.901580 10.218892 7.484462 5.554887 42 H 10.975012 12.176472 13.893926 11.673446 9.564253 43 H 9.541866 10.988502 12.971258 11.513811 9.218510 44 H 5.443792 6.531040 8.492289 7.868508 5.693856 45 H 4.792812 5.350330 7.038975 6.178685 4.155811 46 H 5.800493 6.837389 8.403035 6.324508 4.000198 47 H 5.422848 6.974962 8.864559 7.531082 5.153306 48 H 6.717174 8.090646 9.885280 8.024377 5.653520 41 42 43 44 45 41 H 0.000000 42 H 4.276962 0.000000 43 H 4.940690 2.515717 0.000000 44 H 4.661208 6.255494 4.730110 0.000000 45 H 4.482553 7.191173 6.130588 1.764126 0.000000 46 H 3.431537 6.526786 6.254456 4.645987 4.281239 47 H 4.746123 6.867452 6.113888 4.773291 4.877006 48 H 3.317222 5.175361 4.787047 4.467521 4.768445 46 47 48 46 H 0.000000 47 H 1.769429 0.000000 48 H 1.770414 1.765759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404590 0.0710876 0.0657736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.5445248092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.5046569540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.032328 0.002128 0.004334 Rot= 0.999999 0.000330 0.000646 -0.000724 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1959 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1275 735. Error on total polarization charges = 0.00968 SCF Done: E(RPW6B95D3) = -1797.55732343 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000090913 0.000399289 -0.000649505 2 9 -0.000235451 0.000865410 0.000792214 3 9 -0.001153138 0.000385358 0.000738405 4 8 -0.001292953 -0.001011477 0.000832723 5 7 0.002566497 -0.000144104 0.000707515 6 7 0.000276801 -0.003379025 0.001633241 7 7 -0.001685824 0.001325175 -0.000762990 8 7 -0.001164668 -0.000872620 -0.000572066 9 7 -0.000807249 0.000497039 -0.000917238 10 6 -0.005704646 -0.000260169 -0.000879688 11 6 0.003249864 0.001948271 -0.000253967 12 6 0.002779782 0.000793874 -0.000103022 13 6 -0.000274998 0.000123255 0.000332471 14 6 0.000553656 -0.000228415 0.000215344 15 6 -0.000030275 0.000071627 0.000283440 16 6 -0.000580096 -0.000616892 0.000022932 17 6 0.000121699 0.000075982 -0.000101293 18 6 0.000803806 -0.000614554 0.000045069 19 6 0.001313260 -0.000853591 0.001677911 20 6 0.000510633 -0.000177268 0.000184654 21 6 0.000698284 -0.000427597 -0.001123283 22 6 0.000729771 -0.000185186 -0.001142287 23 6 -0.000081711 0.000012129 -0.000003331 24 6 -0.001085334 0.000328390 0.000981129 25 6 -0.000934294 0.000512865 0.000364510 26 6 0.000127452 -0.001429568 -0.000584863 27 6 -0.000346096 -0.000106010 0.000397867 28 6 0.001039978 -0.000046747 -0.000622127 29 6 0.000030103 -0.000271098 -0.000002970 30 6 0.000083058 -0.000394199 0.000343187 31 6 0.000372646 0.000239554 -0.000163467 32 1 -0.000561112 -0.000188757 -0.000070805 33 1 0.000016317 0.000380486 -0.000654613 34 1 0.000828791 0.001804011 -0.000369524 35 1 0.000043457 0.000204900 0.000153170 36 1 0.000224271 -0.000013978 -0.000180010 37 1 -0.000234470 0.000241897 -0.000108101 38 1 0.000482965 -0.000216099 0.000063857 39 1 0.000000700 -0.000018673 0.000445278 40 1 -0.000286729 0.000185743 0.000013062 41 1 0.000182568 0.000112912 0.000301151 42 1 0.000188573 -0.000069072 0.000125289 43 1 -0.000101478 0.000079447 0.000141539 44 1 -0.000715377 0.000666732 -0.000812204 45 1 0.000382634 0.000329778 -0.000369208 46 1 -0.000318244 0.000088880 -0.000311437 47 1 -0.000311847 -0.000351147 -0.000090656 48 1 0.000389336 0.000203247 0.000052700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704646 RMS 0.000924670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004158970 RMS 0.000806265 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.43D-04 DEPred=-3.93D-04 R=-6.18D-01 Trust test=-6.18D-01 RLast= 2.77D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00417 0.00630 0.00827 Eigenvalues --- 0.01187 0.01220 0.01307 0.01517 0.01687 Eigenvalues --- 0.01721 0.01739 0.01758 0.01836 0.01847 Eigenvalues --- 0.02050 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02239 0.02256 Eigenvalues --- 0.02261 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02477 Eigenvalues --- 0.02510 0.02557 0.02599 0.04264 0.04473 Eigenvalues --- 0.05059 0.05143 0.05432 0.05612 0.05695 Eigenvalues --- 0.05895 0.06706 0.07108 0.09537 0.12673 Eigenvalues --- 0.15023 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16038 0.16550 Eigenvalues --- 0.17334 0.17965 0.18981 0.21973 0.22145 Eigenvalues --- 0.22361 0.22746 0.23354 0.23496 0.23698 Eigenvalues --- 0.23742 0.24476 0.24656 0.24944 0.24983 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26381 0.26773 0.27914 0.29505 0.29881 Eigenvalues --- 0.31087 0.32218 0.33362 0.34489 0.34900 Eigenvalues --- 0.34979 0.35017 0.35058 0.35167 0.35672 Eigenvalues --- 0.35848 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36221 0.36280 0.36307 0.36466 Eigenvalues --- 0.36984 0.39256 0.41353 0.42146 0.42943 Eigenvalues --- 0.43608 0.43771 0.44376 0.46075 0.46593 Eigenvalues --- 0.47172 0.47315 0.47482 0.47816 0.47937 Eigenvalues --- 0.48469 0.48845 0.49074 0.49673 0.52186 Eigenvalues --- 0.52590 0.53683 0.54525 0.56401 0.60189 Eigenvalues --- 0.63175 0.65302 1.28558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.40500529D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36944 0.32190 0.30866 Iteration 1 RMS(Cart)= 0.10144836 RMS(Int)= 0.00088605 Iteration 2 RMS(Cart)= 0.00269841 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27372 -0.00059 0.00216 -0.00317 -0.00101 3.27271 R2 3.23366 0.00067 0.00217 -0.00152 0.00065 3.23431 R3 2.56018 0.00093 0.00302 -0.00253 0.00049 2.56068 R4 2.54247 -0.00141 -0.00541 0.00499 -0.00043 2.54204 R5 2.65739 -0.00077 -0.00509 0.00490 -0.00019 2.65720 R6 1.83908 -0.00139 -0.00393 0.00383 -0.00010 1.83898 R7 2.55129 -0.00273 -0.00175 -0.00006 -0.00181 2.54948 R8 2.53378 0.00221 0.00473 -0.00344 0.00129 2.53507 R9 2.72914 -0.00150 -0.00564 0.00480 -0.00085 2.72830 R10 2.49231 -0.00005 -0.00056 0.00051 -0.00004 2.49227 R11 2.56346 -0.00013 -0.00004 -0.00015 -0.00019 2.56326 R12 2.49641 -0.00416 -0.00605 0.00387 -0.00218 2.49423 R13 2.45944 -0.00015 -0.00139 0.00171 0.00033 2.45976 R14 2.60152 -0.00031 -0.00070 0.00061 -0.00009 2.60142 R15 2.19189 -0.00132 -0.00113 0.00083 -0.00030 2.19159 R16 2.03694 -0.00058 -0.00081 0.00020 -0.00060 2.03634 R17 2.03536 0.00034 0.00051 -0.00035 0.00016 2.03553 R18 2.92509 0.00001 -0.00105 0.00187 0.00082 2.92592 R19 2.05117 0.00094 0.00177 -0.00107 0.00070 2.05187 R20 2.05403 -0.00041 0.00076 -0.00114 -0.00038 2.05365 R21 2.94860 0.00091 0.00069 0.00143 0.00212 2.95072 R22 2.86910 -0.00158 -0.00081 -0.00150 -0.00231 2.86678 R23 2.88951 0.00003 -0.00011 0.00025 0.00014 2.88965 R24 2.83500 -0.00042 -0.00169 0.00251 0.00081 2.83581 R25 2.05813 0.00005 0.00115 -0.00095 0.00020 2.05833 R26 2.05712 -0.00037 -0.00058 0.00030 -0.00029 2.05683 R27 2.05570 0.00043 0.00082 -0.00037 0.00045 2.05615 R28 2.05726 0.00003 -0.00007 0.00000 -0.00006 2.05720 R29 2.58340 0.00022 0.00002 -0.00011 -0.00009 2.58331 R30 2.03426 -0.00027 -0.00041 0.00013 -0.00027 2.03398 R31 2.76935 0.00051 0.00044 0.00010 0.00054 2.76989 R32 2.69487 0.00096 0.00181 -0.00106 0.00075 2.69562 R33 2.64491 -0.00096 -0.00176 0.00110 -0.00066 2.64425 R34 2.64463 -0.00139 -0.00208 0.00111 -0.00097 2.64366 R35 2.60958 0.00052 0.00018 0.00024 0.00042 2.60999 R36 2.04157 0.00026 0.00086 -0.00068 0.00018 2.04175 R37 2.64541 -0.00137 -0.00176 0.00072 -0.00104 2.64437 R38 2.04115 -0.00003 0.00022 -0.00029 -0.00007 2.04108 R39 2.64273 -0.00095 -0.00150 0.00081 -0.00070 2.64204 R40 2.61124 0.00072 0.00048 0.00007 0.00056 2.61180 R41 2.04159 -0.00015 0.00005 -0.00023 -0.00018 2.04141 R42 2.04040 -0.00006 0.00016 -0.00021 -0.00005 2.04036 R43 2.63038 -0.00083 -0.00104 0.00031 -0.00073 2.62965 R44 2.62659 -0.00015 -0.00033 0.00007 -0.00026 2.62633 R45 2.61259 -0.00023 0.00026 -0.00051 -0.00025 2.61234 R46 2.03723 0.00014 0.00004 0.00015 0.00019 2.03742 R47 2.61259 -0.00022 0.00010 -0.00027 -0.00017 2.61242 R48 2.62227 0.00022 -0.00017 0.00043 0.00027 2.62254 R49 2.04047 -0.00013 -0.00011 -0.00002 -0.00013 2.04034 R50 2.60955 -0.00055 -0.00084 0.00049 -0.00035 2.60919 R51 2.04034 0.00008 0.00026 -0.00019 0.00006 2.04040 A1 1.56291 -0.00050 -0.00134 0.00139 0.00006 1.56296 A2 1.85094 -0.00016 0.00629 -0.00625 0.00005 1.85099 A3 1.91207 0.00185 0.00144 0.00172 0.00316 1.91524 A4 2.12920 -0.00103 -0.00418 0.00225 -0.00193 2.12727 A5 2.23924 -0.00083 0.00274 -0.00401 -0.00128 2.23796 A6 1.79317 -0.00396 -0.00507 -0.00121 -0.00628 1.78689 A7 1.79081 -0.00245 -0.00282 -0.00174 -0.00456 1.78625 A8 1.95562 0.00054 0.00137 0.00023 0.00161 1.95723 A9 2.00223 0.00409 0.00571 0.00122 0.00693 2.00916 A10 2.12640 -0.00215 -0.00281 -0.00096 -0.00376 2.12263 A11 2.15452 -0.00194 -0.00290 -0.00027 -0.00317 2.15136 A12 1.92647 0.00047 0.00073 0.00000 0.00073 1.92721 A13 2.13604 0.00032 0.00019 0.00087 0.00106 2.13710 A14 2.22052 -0.00079 -0.00086 -0.00092 -0.00177 2.21875 A15 1.96812 0.00021 0.00229 -0.00138 0.00091 1.96903 A16 1.88274 -0.00042 0.00207 -0.00544 -0.00338 1.87936 A17 1.88305 0.00000 -0.00170 0.00221 0.00051 1.88356 A18 1.93694 -0.00051 -0.00593 0.00491 -0.00102 1.93592 A19 1.89569 0.00038 0.00085 0.00047 0.00131 1.89700 A20 1.89539 0.00037 0.00257 -0.00081 0.00176 1.89714 A21 1.91102 -0.00008 0.00413 -0.00223 0.00188 1.91290 A22 1.92764 -0.00039 -0.00174 0.00625 0.00451 1.93215 A23 1.86906 0.00064 -0.00193 -0.00102 -0.00294 1.86612 A24 1.89698 0.00221 0.00306 0.00160 0.00464 1.90163 A25 1.94215 -0.00161 -0.00247 -0.00094 -0.00341 1.93874 A26 1.91714 -0.00083 -0.00116 -0.00361 -0.00476 1.91238 A27 1.94224 -0.00024 -0.00232 0.00237 0.00004 1.94228 A28 1.91343 0.00213 0.00068 0.00841 0.00910 1.92252 A29 1.88226 -0.00088 -0.00015 -0.00445 -0.00461 1.87765 A30 1.91926 -0.00180 -0.00150 -0.00067 -0.00218 1.91708 A31 1.91088 0.00039 0.00187 -0.00421 -0.00235 1.90853 A32 1.89482 0.00044 0.00155 -0.00164 -0.00009 1.89474 A33 1.91941 0.00034 -0.00258 0.00298 0.00040 1.91981 A34 1.92323 0.00036 0.00363 -0.00254 0.00108 1.92431 A35 1.93021 -0.00046 -0.00148 0.00046 -0.00101 1.92920 A36 1.89859 -0.00022 0.00115 -0.00125 -0.00010 1.89848 A37 1.89908 -0.00014 -0.00223 0.00152 -0.00070 1.89838 A38 1.89271 0.00012 0.00152 -0.00121 0.00031 1.89302 A39 1.98596 0.00030 0.00006 -0.00082 -0.00078 1.98518 A40 2.14840 0.00061 -0.00249 0.00233 -0.00020 2.14819 A41 2.14881 -0.00091 0.00244 -0.00160 0.00080 2.14961 A42 1.92757 0.00055 0.00077 -0.00003 0.00074 1.92830 A43 2.10759 -0.00017 0.00164 -0.00194 -0.00030 2.10729 A44 2.24784 -0.00038 -0.00247 0.00200 -0.00046 2.24738 A45 1.99267 -0.00088 -0.00086 -0.00078 -0.00164 1.99102 A46 2.08489 0.00076 0.00010 0.00106 0.00116 2.08605 A47 2.20557 0.00012 0.00076 -0.00028 0.00048 2.20605 A48 2.11336 0.00022 0.00156 -0.00123 0.00032 2.11368 A49 2.09086 0.00052 0.00022 0.00050 0.00071 2.09157 A50 2.07897 -0.00073 -0.00177 0.00073 -0.00104 2.07793 A51 2.10652 0.00045 0.00094 -0.00032 0.00062 2.10714 A52 2.09904 -0.00046 -0.00190 0.00116 -0.00074 2.09830 A53 2.07754 0.00001 0.00092 -0.00081 0.00012 2.07765 A54 2.08762 0.00052 0.00212 -0.00147 0.00066 2.08827 A55 2.09827 0.00028 0.00225 -0.00156 0.00069 2.09896 A56 2.09727 -0.00080 -0.00438 0.00303 -0.00135 2.09593 A57 2.09192 0.00039 0.00125 -0.00063 0.00062 2.09254 A58 2.09209 0.00072 0.00299 -0.00217 0.00082 2.09291 A59 2.09918 -0.00111 -0.00424 0.00280 -0.00144 2.09774 A60 2.08657 0.00078 0.00316 -0.00215 0.00101 2.08758 A61 2.09701 -0.00082 -0.00414 0.00282 -0.00133 2.09568 A62 2.09960 0.00004 0.00098 -0.00067 0.00031 2.09992 A63 2.10750 0.00010 -0.00022 0.00041 0.00019 2.10769 A64 2.08375 -0.00039 -0.00258 0.00198 -0.00060 2.08315 A65 2.09191 0.00029 0.00281 -0.00239 0.00041 2.09232 A66 2.10619 -0.00034 -0.00253 0.00195 -0.00056 2.10563 A67 2.13450 -0.00045 0.00102 -0.00164 -0.00061 2.13389 A68 2.04238 0.00079 0.00157 -0.00036 0.00122 2.04360 A69 2.09027 -0.00034 0.00005 -0.00074 -0.00068 2.08959 A70 2.09161 -0.00001 -0.00200 0.00195 -0.00003 2.09157 A71 2.10131 0.00035 0.00193 -0.00123 0.00072 2.10203 A72 2.06758 0.00014 0.00206 -0.00206 0.00001 2.06759 A73 2.07488 -0.00007 -0.00027 0.00019 -0.00008 2.07480 A74 2.14072 -0.00007 -0.00180 0.00187 0.00007 2.14080 A75 2.06187 0.00014 0.00151 -0.00134 0.00017 2.06204 A76 2.10137 -0.00025 -0.00316 0.00287 -0.00029 2.10109 A77 2.11994 0.00011 0.00163 -0.00152 0.00011 2.12005 A78 2.07765 -0.00005 -0.00011 0.00005 -0.00005 2.07760 A79 2.12093 0.00019 0.00160 -0.00130 0.00030 2.12123 A80 2.08461 -0.00015 -0.00150 0.00125 -0.00025 2.08436 A81 2.07250 0.00024 0.00201 -0.00197 0.00005 2.07255 A82 2.05704 0.00023 -0.00085 0.00149 0.00065 2.05769 A83 2.15347 -0.00048 -0.00124 0.00051 -0.00073 2.15274 A84 3.13895 0.00022 0.00224 -0.00239 -0.00016 3.13880 A85 3.14117 0.00006 -0.00013 0.00435 0.00421 3.14538 D1 0.00071 0.00013 -0.00138 0.00620 0.00482 0.00552 D2 3.13646 -0.00039 0.00076 -0.01111 -0.01035 3.12611 D3 0.00546 -0.00009 0.00089 -0.00404 -0.00315 0.00231 D4 -3.11710 -0.00004 0.00383 -0.00555 -0.00172 -3.11882 D5 1.24702 0.00048 -0.04941 0.04497 -0.00444 1.24258 D6 -0.84131 -0.00196 -0.05473 0.04053 -0.01421 -0.85552 D7 -2.92837 -0.00112 -0.05120 0.04196 -0.00923 -2.93760 D8 0.00570 0.00008 0.00070 -0.00043 0.00027 0.00598 D9 3.07479 -0.00004 0.00081 -0.00110 -0.00028 3.07451 D10 -0.00713 -0.00013 -0.00088 -0.00017 -0.00105 -0.00818 D11 -3.13129 -0.00028 -0.00494 0.00248 -0.00246 -3.13375 D12 -3.07036 0.00001 -0.00063 0.00019 -0.00043 -3.07079 D13 0.08867 -0.00015 -0.00468 0.00283 -0.00184 0.08682 D14 -1.36667 -0.00054 -0.02290 0.02235 -0.00055 -1.36722 D15 2.77138 0.00027 -0.01836 0.02090 0.00254 2.77392 D16 0.72684 0.00006 -0.02157 0.02356 0.00199 0.72883 D17 1.68783 -0.00058 -0.02291 0.02188 -0.00103 1.68680 D18 -0.45731 0.00024 -0.01837 0.02043 0.00206 -0.45525 D19 -2.50185 0.00003 -0.02159 0.02309 0.00151 -2.50034 D20 -0.00261 -0.00004 -0.00036 0.00091 0.00056 -0.00205 D21 3.12988 0.00003 0.00033 0.00026 0.00060 3.13048 D22 -0.00148 -0.00003 -0.00015 -0.00100 -0.00115 -0.00263 D23 -3.13380 -0.00009 -0.00085 -0.00034 -0.00118 -3.13499 D24 0.00510 0.00008 0.00059 0.00066 0.00125 0.00636 D25 3.12821 0.00026 0.00490 -0.00212 0.00278 3.13099 D26 -0.00669 -0.00013 0.00145 -0.00653 -0.00507 -0.01176 D27 3.14074 0.00038 -0.00067 0.01078 0.01011 -3.13233 D28 0.01117 0.00005 -0.00076 0.00333 0.00258 0.01374 D29 -3.14143 0.00008 -0.00062 0.00303 0.00241 -3.13902 D30 1.24219 0.00024 -0.01069 0.02096 0.01028 1.25246 D31 -2.93393 0.00108 -0.00839 0.02822 0.01982 -2.91411 D32 -0.82061 0.00049 -0.00939 0.02420 0.01480 -0.80580 D33 -2.92642 -0.00053 -0.01070 0.01650 0.00582 -2.92060 D34 -0.81935 0.00031 -0.00840 0.02377 0.01536 -0.80399 D35 1.29397 -0.00029 -0.00940 0.01974 0.01034 1.30431 D36 -0.84402 -0.00015 -0.01057 0.01875 0.00819 -0.83584 D37 1.26304 0.00069 -0.00827 0.02601 0.01773 1.28078 D38 -2.90682 0.00010 -0.00927 0.02199 0.01271 -2.89411 D39 -0.93199 -0.00037 -0.03210 -0.03077 -0.06286 -0.99484 D40 1.19506 -0.00135 -0.03506 -0.02432 -0.05936 1.13570 D41 -3.02809 -0.00014 -0.03291 -0.02419 -0.05709 -3.08517 D42 -3.02877 -0.00143 -0.03805 -0.03284 -0.07090 -3.09967 D43 -0.90173 -0.00240 -0.04101 -0.02639 -0.06740 -0.96913 D44 1.15831 -0.00120 -0.03886 -0.02625 -0.06513 1.09318 D45 1.12579 -0.00033 -0.03622 -0.03044 -0.06667 1.05913 D46 -3.03035 -0.00131 -0.03918 -0.02399 -0.06317 -3.09351 D47 -0.97031 -0.00010 -0.03703 -0.02386 -0.06090 -1.03120 D48 0.07909 0.00034 -0.00053 0.01019 0.00966 0.08875 D49 -3.07875 0.00072 0.00760 0.00600 0.01361 -3.06514 D50 2.16701 -0.00028 0.00188 0.00630 0.00817 2.17518 D51 -0.99083 0.00009 0.01001 0.00211 0.01212 -0.97871 D52 -2.01470 0.00090 0.00335 0.00530 0.00865 -2.00606 D53 1.11065 0.00127 0.01147 0.00112 0.01259 1.12324 D54 1.02024 0.00070 -0.00485 0.01273 0.00787 1.02811 D55 3.11310 0.00087 -0.00278 0.01147 0.00868 3.12178 D56 -1.07766 0.00094 0.00050 0.00862 0.00912 -1.06853 D57 -1.10341 -0.00061 -0.00315 0.00098 -0.00217 -1.10558 D58 0.98945 -0.00044 -0.00108 -0.00028 -0.00136 0.98809 D59 3.08188 -0.00036 0.00220 -0.00313 -0.00092 3.08096 D60 3.09933 -0.00030 -0.00529 0.00598 0.00069 3.10002 D61 -1.09100 -0.00013 -0.00322 0.00472 0.00150 -1.08949 D62 1.00143 -0.00005 0.00007 0.00187 0.00194 1.00338 D63 2.33339 -0.00008 -0.01346 -0.00010 -0.01356 2.31983 D64 -0.81458 -0.00064 -0.01114 -0.01901 -0.03015 -0.84473 D65 -1.80905 -0.00016 -0.01689 0.00797 -0.00892 -1.81797 D66 1.32616 -0.00072 -0.01457 -0.01094 -0.02551 1.30065 D67 0.28119 -0.00048 -0.01456 0.00144 -0.01312 0.26807 D68 -2.86679 -0.00104 -0.01224 -0.01747 -0.02971 -2.89650 D69 -0.01044 0.00005 -0.00028 0.00136 0.00108 -0.00936 D70 -3.14014 0.00001 -0.00042 0.00168 0.00126 -3.13888 D71 3.11016 -0.00000 -0.00345 0.00296 -0.00049 3.10967 D72 -0.01954 -0.00004 -0.00358 0.00328 -0.00031 -0.01985 D73 2.89834 0.00005 -0.00908 0.01139 0.00231 2.90065 D74 -0.24287 0.00004 -0.00950 0.01154 0.00205 -0.24082 D75 -0.25571 0.00008 -0.00894 0.01105 0.00211 -0.25360 D76 2.88626 0.00007 -0.00936 0.01120 0.00184 2.88810 D77 3.13394 -0.00002 -0.00185 0.00162 -0.00023 3.13371 D78 -0.02223 -0.00006 -0.00471 0.00395 -0.00076 -0.02299 D79 -0.00802 -0.00001 -0.00144 0.00147 0.00003 -0.00799 D80 3.11899 -0.00005 -0.00430 0.00380 -0.00050 3.11849 D81 -3.13779 0.00004 0.00216 -0.00162 0.00055 -3.13725 D82 -0.00373 0.00004 0.00219 -0.00189 0.00030 -0.00343 D83 0.00417 0.00003 0.00176 -0.00147 0.00029 0.00446 D84 3.13824 0.00003 0.00178 -0.00174 0.00004 3.13828 D85 0.00661 -0.00002 -0.00019 -0.00014 -0.00033 0.00628 D86 3.13987 -0.00002 -0.00088 0.00051 -0.00037 3.13950 D87 -3.12058 0.00003 0.00267 -0.00246 0.00021 -3.12038 D88 0.01268 0.00002 0.00198 -0.00181 0.00017 0.01285 D89 3.13761 0.00002 0.00161 -0.00151 0.00010 3.13771 D90 -0.00131 0.00003 0.00154 -0.00122 0.00032 -0.00099 D91 0.00434 0.00002 0.00227 -0.00214 0.00013 0.00447 D92 -3.13458 0.00003 0.00220 -0.00185 0.00035 -3.13423 D93 -3.14140 0.00000 -0.00130 0.00151 0.00021 -3.14119 D94 0.00430 -0.00002 -0.00210 0.00199 -0.00011 0.00419 D95 -0.00248 -0.00001 -0.00123 0.00122 -0.00001 -0.00249 D96 -3.13997 -0.00003 -0.00203 0.00170 -0.00033 -3.14030 D97 0.00101 -0.00002 -0.00043 0.00013 -0.00030 0.00072 D98 -3.13302 -0.00001 -0.00043 0.00039 -0.00004 -3.13307 D99 3.13849 0.00000 0.00037 -0.00034 0.00002 3.13851 D100 0.00446 0.00001 0.00036 -0.00009 0.00027 0.00473 D101 3.12899 0.00010 0.00296 -0.00120 0.00177 3.13076 D102 -0.00927 0.00005 -0.00291 0.00338 0.00046 -0.00881 D103 0.00281 -0.00024 -0.00475 0.00278 -0.00196 0.00085 D104 -3.13545 -0.00029 -0.01062 0.00736 -0.00328 -3.13873 D105 0.03242 0.00029 0.00111 -0.00085 0.00027 0.03269 D106 -3.13007 -0.00009 -0.00266 0.00136 -0.00129 -3.13135 D107 -3.12486 0.00064 0.00894 -0.00487 0.00407 -3.12079 D108 -0.00416 0.00026 0.00518 -0.00266 0.00251 -0.00164 D109 3.13920 0.00011 0.00250 -0.00155 0.00096 3.14016 D110 -0.00189 0.00005 0.00122 -0.00120 0.00002 -0.00187 D111 -0.00574 0.00016 0.00843 -0.00614 0.00227 -0.00347 D112 3.13635 0.00010 0.00714 -0.00580 0.00134 3.13769 D113 -3.13910 0.00008 0.00094 -0.00037 0.00057 -3.13854 D114 0.00193 -0.00012 -0.00327 0.00197 -0.00132 0.00062 D115 0.00199 0.00014 0.00223 -0.00072 0.00151 0.00349 D116 -3.14016 -0.00006 -0.00198 0.00162 -0.00037 -3.14054 D117 -0.00309 -0.00013 -0.00193 0.00092 -0.00100 -0.00409 D118 3.13788 -0.00027 -0.00452 0.00229 -0.00222 3.13566 D119 3.13907 0.00007 0.00236 -0.00144 0.00090 3.13997 D120 -0.00315 -0.00007 -0.00023 -0.00008 -0.00031 -0.00346 D121 3.12523 -0.00045 -0.00553 0.00296 -0.00258 3.12266 D122 0.00436 -0.00008 -0.00184 0.00080 -0.00103 0.00333 D123 -0.01575 -0.00032 -0.00300 0.00162 -0.00139 -0.01714 D124 -3.13662 0.00006 0.00069 -0.00054 0.00016 -3.13646 Item Value Threshold Converged? Maximum Force 0.004159 0.000002 NO RMS Force 0.000806 0.000001 NO Maximum Displacement 0.367307 0.000006 NO RMS Displacement 0.101601 0.000004 NO Predicted change in Energy=-4.843545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902253 8.068377 6.702340 2 9 0 -1.700196 11.023351 3.034812 3 9 0 2.322331 9.174226 -0.074668 4 8 0 1.196122 8.337775 4.501880 5 7 0 1.078579 11.312040 4.968883 6 7 0 2.364382 11.116500 5.327508 7 7 0 2.147695 13.043107 4.170308 8 7 0 -0.467692 7.327295 6.521984 9 7 0 3.553400 3.983351 12.044353 10 6 0 2.962377 12.180256 4.827317 11 6 0 0.970067 12.456852 4.278045 12 6 0 0.053301 10.333024 5.242293 13 6 0 0.074837 9.147097 4.247088 14 6 0 -1.244878 8.327765 4.405773 15 6 0 -1.253630 7.105952 3.486338 16 6 0 -1.415291 7.893190 5.831972 17 6 0 -2.173141 7.338801 8.068146 18 6 0 -0.873206 7.012273 7.799241 19 6 0 2.804664 4.499874 11.324909 20 6 0 0.070356 6.370049 8.718861 21 6 0 -0.195910 6.292966 10.090404 22 6 0 0.694336 5.677839 10.948690 23 6 0 1.879296 5.132162 10.442468 24 6 0 2.160330 5.208000 9.075000 25 6 0 1.259520 5.822461 8.225766 26 6 0 0.199867 9.637174 2.816846 27 6 0 1.228498 9.181024 1.998156 28 6 0 1.316924 9.630398 0.693837 29 6 0 0.415213 10.526585 0.150807 30 6 0 -0.613905 10.990212 0.958224 31 6 0 -0.699645 10.538579 2.260177 32 1 0 4.020859 12.342317 4.947886 33 1 0 0.028180 12.815276 3.897729 34 1 0 1.013794 7.882165 5.342234 35 1 0 -2.073264 8.983941 4.141932 36 1 0 -2.736033 7.175818 8.970971 37 1 0 -1.098369 6.728404 10.494545 38 1 0 0.482103 5.624330 12.006374 39 1 0 3.075113 4.785047 8.686079 40 1 0 1.468420 5.876508 7.167838 41 1 0 1.949771 8.478628 2.383941 42 1 0 0.518626 10.852464 -0.873331 43 1 0 -1.345222 11.695136 0.592045 44 1 0 -0.904890 10.843116 5.216901 45 1 0 0.216934 9.948740 6.245569 46 1 0 -0.404928 6.463352 3.713154 47 1 0 -2.170628 6.536885 3.624804 48 1 0 -1.192172 7.412332 2.443525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860820 0.000000 3 F 8.628268 5.410069 0.000000 4 O 4.659536 4.213463 4.786730 0.000000 5 N 5.419708 3.397876 5.617346 3.012999 0.000000 6 N 6.238482 4.667539 5.740880 3.125350 1.349125 7 N 7.527357 4.491663 5.746178 4.812025 2.185709 8 N 2.551238 5.228792 7.396702 2.805382 4.547666 9 N 9.322017 12.583072 13.241275 9.022564 10.483163 10 C 7.403860 5.127484 5.785787 4.241489 2.079071 11 C 6.334886 3.275799 5.616971 4.131344 1.341501 12 C 3.999457 2.902461 5.895879 2.415631 1.443752 13 C 4.006864 2.853189 4.871298 1.406130 2.493083 14 C 2.844010 3.058273 5.789286 2.442912 3.823800 15 C 3.739904 3.968540 5.453991 2.924038 5.032724 16 C 1.731844 4.207516 7.106284 2.964166 4.318894 17 C 1.711523 6.255721 9.480690 5.006809 5.997145 18 C 2.536844 6.282710 8.768349 4.112380 5.505306 19 C 8.165247 11.470625 12.330149 7.991909 9.475444 20 C 3.973295 7.556222 9.500576 4.787716 6.285072 21 C 4.685654 8.626749 10.861486 6.111513 7.283228 22 C 6.056535 9.845697 11.678592 6.992025 8.224960 23 C 6.743377 10.118905 11.275846 6.784782 8.294105 24 C 6.280208 9.230701 9.973646 5.624821 7.435703 25 C 4.968432 7.921817 9.014494 4.494235 6.385570 26 C 5.213572 2.362040 3.616633 2.349533 2.865061 27 C 6.358493 3.611934 2.343740 2.642111 3.659087 28 C 7.506229 4.064910 1.345190 4.023265 4.600081 29 C 7.744091 3.610985 2.348790 4.932803 4.926545 30 C 6.838752 2.343788 3.603631 4.782167 4.365027 31 C 5.539512 1.355051 4.055281 3.669156 3.331278 32 H 8.323110 6.174949 6.176394 4.920815 3.117519 33 H 6.243903 2.634939 5.856647 4.666595 2.123776 34 H 4.149697 4.749419 5.720534 0.973148 3.450743 35 H 2.842739 2.350338 6.094029 3.352011 4.004748 36 H 2.443559 7.149438 10.554822 6.065044 6.904803 37 H 4.407986 8.628811 11.375038 6.615648 7.502117 38 H 6.749816 10.695831 12.725556 8.011869 9.068193 39 H 7.102421 9.677646 9.827627 5.801724 7.772087 40 H 4.911594 7.322023 8.003624 3.638587 5.876427 41 H 6.508380 4.496833 2.582133 2.252442 3.933081 42 H 8.766090 4.497327 2.589923 5.972902 5.886953 43 H 7.274162 2.558205 4.500049 5.746052 5.017797 44 H 3.727621 2.329487 6.418790 3.346975 2.053181 45 H 3.670658 3.890905 6.706561 2.567970 2.056926 46 H 4.212834 4.788680 5.397627 2.588226 5.223737 47 H 3.514537 4.549481 6.389706 3.917585 5.930093 48 H 4.635976 3.694207 4.668758 3.285912 5.171215 6 7 8 9 10 6 N 0.000000 7 N 2.257848 0.000000 8 N 4.879087 6.711269 0.000000 9 N 9.869731 12.085353 7.605768 0.000000 10 C 1.318850 1.356421 6.179684 10.937284 0.000000 11 C 2.200460 1.319890 5.780551 11.780890 2.085066 12 C 2.441760 3.588898 3.308088 9.941683 3.470907 13 C 3.207471 4.413789 2.963303 9.978076 4.227837 14 C 4.653321 5.813729 2.466436 10.012258 5.720173 15 C 5.706524 6.876528 3.143538 10.300378 6.732125 16 C 4.993010 6.479016 1.301651 8.863882 6.209046 17 C 6.509319 8.148735 2.302022 7.737088 7.766351 18 C 5.782398 7.659371 1.376614 6.840335 7.088871 19 C 8.941053 11.162740 6.463027 1.159742 10.061404 20 C 6.268384 8.338728 2.456031 5.374646 7.567457 21 C 7.246155 9.279247 3.725228 4.817631 8.505001 22 C 7.997861 10.114638 4.864848 3.499430 9.213938 23 C 7.887359 10.099262 5.069237 2.586199 9.076267 24 C 6.999694 9.243650 4.232706 3.501066 8.203563 25 C 6.135754 8.329065 2.854936 4.819317 7.407478 26 C 3.630007 4.150455 4.416924 11.329554 4.259193 27 C 4.015082 4.525356 5.174784 11.547599 4.472793 28 C 4.977607 4.941924 6.515860 12.873429 5.127860 29 C 5.562867 5.048838 7.183792 13.932643 5.576057 30 C 5.289308 4.707260 6.662864 13.760988 5.401470 31 C 4.373874 4.246011 5.341268 12.521562 4.764002 32 H 2.095390 2.145804 6.911970 10.975003 1.077583 33 H 3.223033 2.149081 6.103322 12.521883 3.142753 34 H 3.505029 5.412436 1.973447 8.158967 4.747178 35 H 5.064198 5.856119 3.314661 10.913913 6.003654 36 H 7.403920 9.017885 3.341534 7.693795 8.642114 37 H 7.612116 9.508332 4.066653 5.619269 8.850414 38 H 8.849529 10.918626 5.820717 3.482401 10.033484 39 H 7.202253 9.457687 4.868039 3.485610 8.342175 40 H 5.625574 7.797868 2.504085 5.631304 6.888192 41 H 3.974275 4.905584 4.928803 10.775097 4.549451 42 H 6.475101 5.735074 8.251686 14.941925 6.342896 43 H 6.043227 5.178944 7.417025 14.650034 6.060386 44 H 3.282547 3.905585 3.775630 10.655835 4.110411 45 H 2.611136 4.196386 2.723433 8.963468 3.811635 46 H 5.650399 7.072344 2.939364 9.551316 6.727785 47 H 6.666213 7.827926 3.452302 10.496372 7.722786 48 H 5.889592 6.770681 4.143178 11.245188 6.758391 11 12 13 14 15 11 C 0.000000 12 C 2.506168 0.000000 13 C 3.428830 1.548328 0.000000 14 C 4.687394 2.531028 1.561453 0.000000 15 C 5.848398 3.899416 2.551438 1.529138 0.000000 16 C 5.378814 2.908140 2.510901 1.500647 2.479491 17 C 7.102047 4.680584 4.787883 3.905471 4.678962 18 C 6.740914 4.292294 4.251358 3.658454 4.330661 19 C 10.785988 8.865317 8.896301 8.884030 9.203510 20 C 7.588115 5.271810 5.263911 4.915814 5.447365 21 C 8.551988 6.315723 6.508740 6.128277 6.737463 22 C 9.514649 7.392201 7.571723 7.320685 7.843518 23 C 9.616543 7.577931 7.599901 7.510928 7.880280 24 C 8.773446 6.737587 6.570730 6.567348 6.818393 25 C 7.725505 5.540871 5.318510 5.209693 5.515927 26 C 3.267858 2.527545 1.517037 2.515259 2.994655 27 C 3.999466 3.637666 2.527801 3.555596 3.561120 28 C 4.577740 4.772722 3.794991 4.694481 4.558359 29 C 4.589977 5.108001 4.335708 5.069067 5.060784 30 C 3.959951 4.385238 3.832502 4.401403 4.678471 31 C 3.246461 3.082564 2.546343 3.128668 3.686909 32 H 3.125561 4.457068 5.125587 6.643682 7.574687 33 H 1.077154 2.823129 3.685074 4.692179 5.865889 34 H 4.697038 2.634244 1.918602 2.485381 3.031183 35 H 4.619687 2.748290 2.156854 1.089221 2.151382 36 H 7.977973 5.625955 5.839692 4.938781 5.681866 37 H 8.702782 6.473467 6.801265 6.297028 7.020086 38 H 10.327078 8.252785 8.531252 8.249859 8.820373 39 H 9.094975 7.195211 6.908963 7.038054 7.152756 40 H 7.204178 5.056760 4.601043 4.582538 4.740731 41 H 4.513725 3.899431 2.726453 3.783695 3.655311 42 H 5.414290 6.155258 5.415157 6.111709 6.015311 43 H 4.418979 5.043414 4.676368 5.088593 5.426411 44 H 2.645952 1.085804 2.185609 2.664679 4.133142 45 H 3.275513 1.086744 2.157950 2.854698 4.225796 46 H 6.175092 4.186001 2.778083 2.158998 1.088428 47 H 6.733254 4.687516 3.498937 2.161984 1.088069 48 H 5.786875 4.232582 2.804918 2.165921 1.088625 16 17 18 19 20 16 C 0.000000 17 C 2.425316 0.000000 18 C 2.222615 1.367026 0.000000 19 C 7.713298 6.591248 5.680600 0.000000 20 C 3.586256 2.528871 1.465763 4.214912 0.000000 21 C 4.709761 3.015417 2.495107 3.707105 1.399275 22 C 5.961469 4.390758 3.762570 2.445940 2.416743 23 C 6.303511 5.189307 4.254143 1.426463 2.788450 24 C 5.523816 4.932853 3.753039 2.445138 2.417681 25 C 4.144005 3.755967 2.479132 3.706939 1.398966 26 C 3.839427 6.204018 5.732875 10.274432 6.747197 27 C 4.831800 7.197897 6.540125 10.553947 7.376364 28 C 6.073164 8.474220 7.882767 11.897703 8.751275 29 C 6.523891 8.918845 8.515219 12.918641 9.529284 30 C 5.829853 8.143403 7.917749 12.699578 9.057682 31 C 4.501995 6.792811 6.568576 11.441832 7.725552 32 H 7.080118 8.552008 7.777627 10.180839 8.092881 33 H 5.481956 7.227031 7.050471 11.489899 8.048978 34 H 2.477988 4.228759 3.217821 7.102078 3.818139 35 H 2.116341 4.258124 4.324757 9.772215 5.689975 36 H 3.480272 1.076338 2.206767 6.587945 2.930638 37 H 4.816300 2.723074 2.719548 4.570505 2.155781 38 H 6.846245 5.049690 4.632841 2.668910 3.396082 39 H 6.161997 5.869214 4.619117 2.667938 3.397333 40 H 3.763952 4.026142 2.678030 4.578418 2.145656 41 H 4.853381 7.113916 6.280516 9.823556 6.936103 42 H 7.580134 9.977047 9.586333 13.941967 10.597318 43 H 6.474299 8.692249 8.607885 13.571578 9.818633 44 H 3.056286 4.692364 4.620048 9.555379 5.763953 45 H 2.657161 3.980707 3.496447 7.885822 4.352664 46 H 2.748574 4.781103 4.149301 8.490909 5.029085 47 H 2.698461 4.515127 4.397183 9.391196 5.567698 48 H 3.429662 5.709998 5.380100 10.165436 6.485382 21 22 23 24 25 21 C 0.000000 22 C 1.381150 0.000000 23 C 2.403726 1.399341 0.000000 24 C 2.785689 2.424995 1.398105 0.000000 25 C 2.411747 2.784719 2.402999 1.382107 0.000000 26 C 8.015299 9.058020 9.014751 7.913627 6.703083 27 C 8.709437 9.626510 9.387397 8.169146 7.075594 28 C 10.085762 11.007831 10.751102 9.513823 8.440002 29 C 10.820933 11.839870 11.711602 10.534419 9.383315 30 C 10.277916 11.390444 11.422946 10.344680 9.112219 31 C 8.921403 10.052873 10.140522 9.112428 7.852920 32 H 8.990066 9.565076 9.314670 8.449445 7.802437 33 H 8.996664 10.054990 10.261115 9.445679 8.315501 34 H 5.151122 6.032699 5.858669 4.732784 3.552115 35 H 6.793388 8.057411 8.375899 7.517726 6.146552 36 H 2.912865 4.233526 5.257670 5.278020 4.283847 37 H 1.080448 2.126906 3.378934 3.865987 3.395251 38 H 2.139560 1.080093 2.154108 3.403341 3.864793 39 H 3.865947 3.403614 2.152991 1.080268 2.141144 40 H 3.388927 3.864391 3.383204 2.136097 1.079710 41 H 8.292807 9.098103 8.726034 7.450612 6.454347 42 H 11.895506 12.906115 12.752278 11.555278 10.423216 43 H 10.987410 12.150217 12.267884 11.239767 9.977309 44 H 6.705039 7.879785 8.226375 7.485655 6.240586 45 H 5.321455 6.370860 6.601275 5.852955 4.694075 46 H 6.382949 7.360597 7.230035 6.075018 4.852298 47 H 6.764835 7.911086 8.053302 7.087155 5.783180 48 H 7.792322 8.882861 8.866577 7.750794 6.478642 26 27 28 29 30 26 C 0.000000 27 C 1.391549 0.000000 28 C 2.398964 1.382391 0.000000 29 C 2.818721 2.425833 1.382431 0.000000 30 C 2.438732 2.783715 2.376362 1.387788 0.000000 31 C 1.389796 2.372624 2.710123 2.385894 1.380726 32 H 5.143842 5.147034 5.723871 6.269731 6.263117 33 H 3.361267 4.272812 4.697790 4.407643 3.519065 34 H 3.181213 3.593882 4.975520 5.856805 5.615060 35 H 2.711031 3.941605 4.878590 4.949884 4.036193 36 H 7.249209 8.267920 9.537419 9.947526 9.124535 37 H 8.312245 9.144303 10.502813 11.122501 10.456535 38 H 10.031451 10.647610 12.029921 12.829304 12.331081 39 H 8.139906 8.213581 9.510236 10.625026 10.575097 40 H 5.889225 6.140277 7.485140 8.483583 8.309354 41 H 2.142849 1.078158 2.140915 3.396451 3.861756 42 H 3.898198 3.397509 2.141668 1.079699 2.157822 43 H 3.401800 3.862893 3.370538 2.158549 1.079736 44 H 2.904315 4.204071 5.183170 5.244823 4.271141 45 H 3.442892 4.433189 5.668601 6.125303 5.452612 46 H 3.352953 3.604864 4.702258 5.465603 5.303374 47 H 3.985453 4.603424 5.506670 5.888373 5.419055 48 H 2.650861 3.030886 3.778464 4.187937 3.916853 31 32 33 34 35 31 C 0.000000 32 H 5.723671 0.000000 33 H 2.897353 4.155479 0.000000 34 H 4.414916 5.393599 5.233890 0.000000 35 H 2.800845 7.004755 4.376623 3.490639 0.000000 36 H 7.777519 9.409225 8.073546 5.265725 5.198864 37 H 9.081918 9.406803 9.046386 5.686714 6.811281 38 H 10.978832 10.367083 10.847391 7.056294 8.925600 39 H 9.415102 8.484154 9.833447 5.002247 8.048961 40 H 7.107781 7.297248 7.804768 2.749941 5.599622 41 H 3.358291 5.078515 4.979014 3.159639 4.419354 42 H 3.376622 6.954988 5.182294 6.906599 5.946608 43 H 2.130037 6.941687 3.750799 6.532075 4.525740 44 H 2.979444 5.155869 2.549559 3.530480 2.444829 45 H 4.131753 4.677931 3.710123 2.392014 3.255938 46 H 4.336529 7.461528 6.369348 2.584513 3.052960 47 H 4.476556 8.590000 6.657886 3.860037 2.502995 48 H 3.170114 7.599492 5.726759 3.672812 2.476058 36 37 38 39 40 36 H 0.000000 37 H 2.281096 0.000000 38 H 4.687983 2.450000 0.000000 39 H 6.290180 4.946225 4.295633 0.000000 40 H 4.755725 4.287320 4.944476 2.465321 0.000000 41 H 8.187982 8.839477 10.143584 7.390933 5.467029 42 H 11.000946 12.200457 13.900415 11.607390 9.503823 43 H 9.621070 11.081014 13.056827 11.523979 9.220307 44 H 5.558345 6.694909 8.675046 8.035908 5.840030 45 H 4.882307 5.491301 7.208170 6.386627 4.358884 46 H 5.795368 6.821904 8.382617 6.297410 3.973494 47 H 5.413818 6.955556 8.838578 7.496882 5.121704 48 H 6.711706 8.080562 9.871587 8.005113 5.635303 41 42 43 44 45 41 H 0.000000 42 H 4.277042 0.000000 43 H 4.941032 2.516218 0.000000 44 H 4.665357 6.254392 4.723254 0.000000 45 H 4.480639 7.182372 6.119850 1.765377 0.000000 46 H 3.372352 6.415069 6.164174 4.657634 4.352903 47 H 4.720995 6.788927 6.040404 4.762404 4.920327 48 H 3.318485 5.075714 4.668385 4.420908 4.782727 46 47 48 46 H 0.000000 47 H 1.769437 0.000000 48 H 1.769824 1.766127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392006 0.0700318 0.0654720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.0478212997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.0079983561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.056098 0.002228 -0.006955 Rot= 0.999999 -0.000340 -0.000680 0.001415 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1306 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1306 833. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55773839 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000231276 0.000687410 -0.000225180 2 9 -0.000680327 0.000545928 0.000429929 3 9 -0.001002389 0.000402761 0.000598395 4 8 -0.001813132 -0.000217280 0.000916409 5 7 0.000510597 -0.000882681 0.000977291 6 7 0.000119498 -0.001088228 0.000383231 7 7 -0.001020563 -0.000194844 -0.000145029 8 7 -0.000065390 0.000648495 -0.000021426 9 7 -0.000513078 0.000527257 -0.000676087 10 6 -0.001820821 0.000080967 -0.000316685 11 6 0.001509375 0.001545498 -0.000154467 12 6 0.001176822 0.000267538 -0.000409012 13 6 0.000157711 -0.000071919 0.000104552 14 6 0.000667131 0.000007320 0.000169076 15 6 0.000028604 -0.000128419 0.000224014 16 6 0.000310410 -0.000434361 -0.000457678 17 6 -0.000029173 -0.000098658 -0.000082419 18 6 0.000441758 -0.000140082 -0.000163891 19 6 0.000753726 -0.000902788 0.001200366 20 6 0.000312663 -0.000073450 0.000079864 21 6 0.000484074 -0.000335511 -0.000695119 22 6 0.000345615 -0.000016944 -0.000846330 23 6 0.000137073 0.000061699 -0.000008533 24 6 -0.000853174 0.000312422 0.000610937 25 6 -0.000527652 0.000303926 0.000207978 26 6 0.000027367 -0.000334432 -0.000670646 27 6 -0.000241324 -0.000084634 0.000267764 28 6 0.000903135 -0.000178771 -0.000666186 29 6 0.000104220 -0.000245234 0.000039645 30 6 0.000027516 -0.000220334 0.000242708 31 6 0.000528384 0.000024895 -0.000428575 32 1 -0.000194813 -0.000063968 -0.000020453 33 1 0.000113262 0.000154016 -0.000284501 34 1 0.000561794 0.000050562 -0.000707316 35 1 -0.000158048 0.000262483 -0.000078445 36 1 0.000087417 -0.000004263 -0.000114389 37 1 -0.000156046 0.000123643 -0.000033123 38 1 0.000314091 -0.000147106 0.000064376 39 1 0.000039349 -0.000027231 0.000276440 40 1 -0.000222480 0.000151893 -0.000091618 41 1 0.000056564 0.000158021 0.000181672 42 1 0.000146139 -0.000049907 0.000079631 43 1 -0.000072704 0.000067473 0.000085365 44 1 -0.000359117 0.000135565 -0.000396049 45 1 0.000033593 -0.000401627 0.000388852 46 1 0.000106674 0.000129132 -0.000026165 47 1 -0.000142595 -0.000292826 0.000020981 48 1 0.000099541 -0.000013406 0.000169845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820821 RMS 0.000495491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001960590 RMS 0.000398773 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.15D-04 DEPred=-4.84D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.5227D-01 6.2455D-01 Trust test= 8.57D-01 RLast= 2.08D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00487 0.00634 0.00819 Eigenvalues --- 0.01188 0.01223 0.01388 0.01522 0.01697 Eigenvalues --- 0.01733 0.01742 0.01769 0.01837 0.01847 Eigenvalues --- 0.02054 0.02122 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02245 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02480 Eigenvalues --- 0.02506 0.02555 0.02596 0.04340 0.04558 Eigenvalues --- 0.05045 0.05306 0.05428 0.05651 0.05689 Eigenvalues --- 0.05919 0.07016 0.07562 0.09634 0.12666 Eigenvalues --- 0.15590 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.16176 0.16567 Eigenvalues --- 0.17490 0.18906 0.20214 0.21993 0.22332 Eigenvalues --- 0.22468 0.22862 0.23321 0.23486 0.23719 Eigenvalues --- 0.23807 0.24420 0.24657 0.24945 0.24980 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25209 Eigenvalues --- 0.26058 0.27690 0.27862 0.29510 0.29988 Eigenvalues --- 0.31084 0.31775 0.33640 0.34774 0.34955 Eigenvalues --- 0.34981 0.35053 0.35148 0.35217 0.35841 Eigenvalues --- 0.35941 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36190 0.36223 0.36297 0.36370 0.36489 Eigenvalues --- 0.38641 0.39728 0.41398 0.42163 0.42935 Eigenvalues --- 0.43570 0.43810 0.44976 0.46075 0.46746 Eigenvalues --- 0.47261 0.47335 0.47501 0.47837 0.47967 Eigenvalues --- 0.48487 0.48831 0.49047 0.49925 0.52560 Eigenvalues --- 0.53282 0.53642 0.54481 0.56834 0.60319 Eigenvalues --- 0.63901 0.65215 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.43946053D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55845 0.20749 0.26937 -0.03530 Iteration 1 RMS(Cart)= 0.02486830 RMS(Int)= 0.00007303 Iteration 2 RMS(Cart)= 0.00017401 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27271 -0.00012 0.00103 -0.00099 0.00004 3.27275 R2 3.23431 0.00042 0.00016 0.00081 0.00096 3.23527 R3 2.56068 0.00094 0.00043 0.00084 0.00126 2.56194 R4 2.54204 -0.00123 -0.00104 -0.00073 -0.00177 2.54027 R5 2.65720 -0.00086 -0.00107 -0.00052 -0.00159 2.65561 R6 1.83898 -0.00074 -0.00098 -0.00020 -0.00118 1.83780 R7 2.54948 -0.00088 0.00054 -0.00161 -0.00107 2.54841 R8 2.53507 0.00124 0.00041 0.00143 0.00184 2.53691 R9 2.72830 -0.00095 -0.00089 -0.00106 -0.00195 2.72635 R10 2.49227 -0.00002 -0.00010 -0.00002 -0.00012 2.49215 R11 2.56326 -0.00025 0.00009 -0.00038 -0.00029 2.56297 R12 2.49423 -0.00196 -0.00026 -0.00222 -0.00248 2.49175 R13 2.45976 -0.00040 -0.00055 0.00010 -0.00045 2.45931 R14 2.60142 -0.00048 -0.00014 -0.00041 -0.00054 2.60088 R15 2.19159 -0.00098 -0.00011 -0.00042 -0.00053 2.19107 R16 2.03634 -0.00021 0.00013 -0.00056 -0.00043 2.03591 R17 2.03553 0.00006 0.00007 0.00009 0.00016 2.03568 R18 2.92592 -0.00033 -0.00082 0.00025 -0.00057 2.92535 R19 2.05187 0.00039 0.00009 0.00072 0.00081 2.05268 R20 2.05365 0.00051 0.00033 0.00037 0.00070 2.05435 R21 2.95072 -0.00144 -0.00110 -0.00090 -0.00200 2.94871 R22 2.86678 -0.00014 0.00107 -0.00163 -0.00056 2.86623 R23 2.88965 0.00002 -0.00012 0.00014 0.00002 2.88967 R24 2.83581 -0.00118 -0.00107 -0.00065 -0.00172 2.83409 R25 2.05833 0.00030 0.00011 0.00045 0.00056 2.05889 R26 2.05683 0.00000 -0.00001 -0.00010 -0.00011 2.05672 R27 2.05615 0.00028 -0.00005 0.00056 0.00051 2.05666 R28 2.05720 -0.00016 0.00004 -0.00026 -0.00022 2.05699 R29 2.58331 0.00028 0.00011 0.00013 0.00024 2.58355 R30 2.03398 -0.00014 0.00005 -0.00031 -0.00026 2.03373 R31 2.76989 0.00015 -0.00018 0.00048 0.00030 2.77019 R32 2.69562 0.00065 0.00004 0.00099 0.00103 2.69665 R33 2.64425 -0.00062 -0.00007 -0.00084 -0.00091 2.64333 R34 2.64366 -0.00091 0.00001 -0.00127 -0.00126 2.64240 R35 2.60999 0.00024 -0.00017 0.00046 0.00028 2.61028 R36 2.04175 0.00017 0.00011 0.00024 0.00035 2.04210 R37 2.64437 -0.00080 0.00013 -0.00125 -0.00113 2.64324 R38 2.04108 0.00001 0.00009 -0.00005 0.00004 2.04112 R39 2.64204 -0.00058 0.00001 -0.00085 -0.00084 2.64120 R40 2.61180 0.00038 -0.00018 0.00064 0.00047 2.61227 R41 2.04141 -0.00006 0.00011 -0.00018 -0.00008 2.04133 R42 2.04036 0.00005 0.00005 0.00003 0.00008 2.04044 R43 2.62965 -0.00048 0.00016 -0.00083 -0.00067 2.62897 R44 2.62633 0.00017 0.00009 -0.00000 0.00008 2.62642 R45 2.61234 -0.00012 0.00019 -0.00030 -0.00010 2.61224 R46 2.03742 0.00000 -0.00010 0.00012 0.00003 2.03745 R47 2.61242 -0.00031 0.00011 -0.00039 -0.00028 2.61214 R48 2.62254 0.00016 -0.00019 0.00034 0.00015 2.62269 R49 2.04034 -0.00008 0.00004 -0.00016 -0.00012 2.04021 R50 2.60919 -0.00031 -0.00002 -0.00040 -0.00042 2.60877 R51 2.04040 0.00006 0.00003 0.00009 0.00012 2.04053 A1 1.56296 -0.00051 -0.00049 -0.00051 -0.00101 1.56195 A2 1.85099 0.00095 0.00119 0.00231 0.00350 1.85449 A3 1.91524 0.00039 -0.00133 0.00271 0.00138 1.91661 A4 2.12727 -0.00048 0.00015 -0.00189 -0.00174 2.12553 A5 2.23796 0.00009 0.00119 -0.00085 0.00034 2.23830 A6 1.78689 -0.00124 0.00213 -0.00559 -0.00346 1.78344 A7 1.78625 -0.00054 0.00174 -0.00392 -0.00217 1.78408 A8 1.95723 0.00012 -0.00072 0.00116 0.00043 1.95766 A9 2.00916 0.00127 -0.00233 0.00618 0.00385 2.01301 A10 2.12263 -0.00066 0.00134 -0.00336 -0.00202 2.12061 A11 2.15136 -0.00061 0.00100 -0.00282 -0.00182 2.14953 A12 1.92721 0.00012 -0.00021 0.00062 0.00040 1.92761 A13 2.13710 0.00023 -0.00052 0.00134 0.00082 2.13792 A14 2.21875 -0.00035 0.00074 -0.00192 -0.00118 2.21757 A15 1.96903 0.00086 -0.00022 0.00238 0.00216 1.97119 A16 1.87936 -0.00016 0.00206 -0.00187 0.00019 1.87955 A17 1.88356 -0.00018 -0.00031 -0.00010 -0.00041 1.88315 A18 1.93592 -0.00038 -0.00121 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0.00087 0.00104 2.10000 A56 2.09593 -0.00054 -0.00032 -0.00175 -0.00208 2.09385 A57 2.09254 0.00024 -0.00004 0.00074 0.00069 2.09323 A58 2.09291 0.00052 0.00029 0.00115 0.00144 2.09435 A59 2.09774 -0.00076 -0.00025 -0.00189 -0.00214 2.09560 A60 2.08758 0.00053 0.00022 0.00135 0.00157 2.08915 A61 2.09568 -0.00054 -0.00028 -0.00171 -0.00200 2.09368 A62 2.09992 0.00002 0.00006 0.00037 0.00043 2.10035 A63 2.10769 0.00003 -0.00015 0.00016 0.00001 2.10769 A64 2.08315 -0.00030 -0.00030 -0.00091 -0.00121 2.08194 A65 2.09232 0.00027 0.00046 0.00075 0.00121 2.09353 A66 2.10563 -0.00065 -0.00022 -0.00133 -0.00156 2.10407 A67 2.13389 0.00034 0.00051 0.00019 0.00070 2.13459 A68 2.04360 0.00031 -0.00028 0.00118 0.00089 2.04450 A69 2.08959 -0.00005 0.00037 -0.00056 -0.00019 2.08939 A70 2.09157 -0.00011 -0.00042 -0.00018 -0.00060 2.09097 A71 2.10203 0.00016 0.00005 0.00074 0.00079 2.10282 A72 2.06759 0.00016 0.00047 0.00012 0.00059 2.06818 A73 2.07480 -0.00009 -0.00002 -0.00017 -0.00019 2.07461 A74 2.14080 -0.00007 -0.00045 0.00005 -0.00040 2.14040 A75 2.06204 0.00009 0.00026 0.00016 0.00042 2.06246 A76 2.10109 -0.00019 -0.00059 -0.00038 -0.00097 2.10012 A77 2.12005 0.00010 0.00032 0.00022 0.00054 2.12059 A78 2.07760 0.00003 0.00001 0.00006 0.00007 2.07767 A79 2.12123 0.00009 0.00021 0.00030 0.00051 2.12175 A80 2.08436 -0.00013 -0.00022 -0.00037 -0.00059 2.08377 A81 2.07255 0.00041 0.00046 0.00053 0.00099 2.07354 A82 2.05769 -0.00009 -0.00058 0.00036 -0.00022 2.05747 A83 2.15274 -0.00032 0.00009 -0.00090 -0.00080 2.15194 A84 3.13880 0.00023 0.00176 0.00428 0.00603 3.14483 A85 3.14538 -0.00023 -0.00286 -0.00243 -0.00529 3.14010 D1 0.00552 -0.00025 -0.00288 -0.00350 -0.00637 -0.00085 D2 3.12611 0.00006 0.00550 -0.00296 0.00255 3.12866 D3 0.00231 0.00020 0.00189 0.00312 0.00501 0.00732 D4 -3.11882 0.00007 0.00172 0.00067 0.00239 -3.11643 D5 1.24258 -0.00030 -0.01044 0.00302 -0.00741 1.23517 D6 -0.85552 0.00039 -0.00662 0.00126 -0.00535 -0.86087 D7 -2.93760 0.00004 -0.00872 0.00332 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3.11849 -0.00002 -0.00075 -0.00030 -0.00104 3.11744 D81 -3.13725 -0.00002 0.00022 -0.00023 -0.00001 -3.13726 D82 -0.00343 0.00000 0.00039 -0.00011 0.00028 -0.00315 D83 0.00446 0.00000 0.00028 0.00000 0.00028 0.00474 D84 3.13828 0.00002 0.00045 0.00013 0.00058 3.13885 D85 0.00628 -0.00002 0.00012 -0.00053 -0.00041 0.00587 D86 3.13950 -0.00002 -0.00001 -0.00058 -0.00059 3.13891 D87 -3.12038 0.00002 0.00050 0.00013 0.00063 -3.11974 D88 0.01285 0.00001 0.00038 0.00008 0.00045 0.01330 D89 3.13771 0.00001 0.00035 0.00014 0.00049 3.13820 D90 -0.00099 0.00002 0.00021 0.00034 0.00055 -0.00044 D91 0.00447 0.00002 0.00047 0.00018 0.00066 0.00513 D92 -3.13423 0.00002 0.00034 0.00038 0.00072 -3.13351 D93 -3.14119 -0.00000 -0.00043 0.00022 -0.00021 -3.14140 D94 0.00419 -0.00002 -0.00046 -0.00029 -0.00075 0.00345 D95 -0.00249 -0.00001 -0.00030 0.00002 -0.00027 -0.00276 D96 -3.14030 -0.00003 -0.00032 -0.00049 -0.00081 -3.14111 D97 0.00072 -0.00000 0.00005 -0.00019 -0.00015 0.00057 D98 -3.13307 -0.00002 -0.00012 -0.00031 -0.00043 -3.13350 D99 3.13851 0.00002 0.00007 0.00031 0.00039 3.13890 D100 0.00473 0.00000 -0.00009 0.00019 0.00010 0.00483 D101 3.13076 0.00003 0.00006 0.00148 0.00154 3.13230 D102 -0.00881 -0.00004 -0.00035 -0.00019 -0.00054 -0.00935 D103 0.00085 -0.00008 -0.00083 -0.00188 -0.00271 -0.00186 D104 -3.13873 -0.00014 -0.00124 -0.00355 -0.00479 3.13967 D105 0.03269 0.00004 0.00076 -0.00051 0.00025 0.03294 D106 -3.13135 -0.00001 -0.00032 -0.00086 -0.00119 -3.13254 D107 -3.12079 0.00014 0.00166 0.00290 0.00456 -3.11623 D108 -0.00164 0.00009 0.00057 0.00255 0.00312 0.00148 D109 3.14016 0.00004 0.00035 0.00102 0.00137 3.14153 D110 -0.00187 0.00001 0.00059 -0.00010 0.00049 -0.00138 D111 -0.00347 0.00011 0.00076 0.00270 0.00346 -0.00000 D112 3.13769 0.00008 0.00100 0.00158 0.00259 3.14028 D113 -3.13854 0.00001 0.00021 0.00041 0.00062 -3.13792 D114 0.00062 -0.00006 -0.00014 -0.00152 -0.00166 -0.00105 D115 0.00349 0.00005 -0.00004 0.00153 0.00150 0.00499 D116 -3.14054 -0.00002 -0.00039 -0.00039 -0.00078 -3.14132 D117 -0.00409 -0.00004 -0.00024 -0.00091 -0.00115 -0.00524 D118 3.13566 -0.00008 -0.00047 -0.00202 -0.00249 3.13317 D119 3.13997 0.00004 0.00012 0.00104 0.00116 3.14113 D120 -0.00346 -0.00000 -0.00011 -0.00007 -0.00018 -0.00364 D121 3.12266 -0.00008 -0.00110 -0.00150 -0.00260 3.12005 D122 0.00333 -0.00004 -0.00004 -0.00115 -0.00119 0.00214 D123 -0.01714 -0.00004 -0.00087 -0.00042 -0.00129 -0.01843 D124 -3.13646 0.00001 0.00019 -0.00007 0.00012 -3.13634 Item Value Threshold Converged? Maximum Force 0.001961 0.000002 NO RMS Force 0.000399 0.000001 NO Maximum Displacement 0.121463 0.000006 NO RMS Displacement 0.024903 0.000004 NO Predicted change in Energy=-7.198509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910065 8.066423 6.691567 2 9 0 -1.694501 11.041919 3.040989 3 9 0 2.308269 9.173725 -0.082865 4 8 0 1.180713 8.321462 4.487109 5 7 0 1.079349 11.285497 4.989298 6 7 0 2.357931 11.072970 5.361682 7 7 0 2.172496 13.014251 4.218639 8 7 0 -0.473991 7.329244 6.510501 9 7 0 3.579242 4.030084 12.036839 10 6 0 2.969188 12.136716 4.877936 11 6 0 0.989672 12.438292 4.307199 12 6 0 0.042929 10.314072 5.241505 13 6 0 0.063004 9.135889 4.237579 14 6 0 -1.256082 8.316752 4.392007 15 6 0 -1.258513 7.091267 3.477415 16 6 0 -1.425233 7.886077 5.818583 17 6 0 -2.176846 7.341639 8.058364 18 6 0 -0.875867 7.018579 7.789664 19 6 0 2.820792 4.537154 11.321307 20 6 0 0.072119 6.384583 8.710695 21 6 0 -0.191250 6.309955 10.082440 22 6 0 0.703702 5.702770 10.941726 23 6 0 1.890903 5.161830 10.437322 24 6 0 2.168537 5.235790 9.069510 25 6 0 1.263509 5.842496 8.218784 26 6 0 0.190059 9.634495 2.810780 27 6 0 1.215202 9.175555 1.989883 28 6 0 1.308109 9.633264 0.688836 29 6 0 0.414310 10.540996 0.152316 30 6 0 -0.610075 11.009333 0.963164 31 6 0 -0.700209 10.549755 2.261799 32 1 0 4.027452 12.287577 5.012161 33 1 0 0.056497 12.808516 3.916616 34 1 0 1.001994 7.863602 5.326292 35 1 0 -2.085077 8.971402 4.125078 36 1 0 -2.737498 7.180646 8.962776 37 1 0 -1.095541 6.742379 10.486215 38 1 0 0.494251 5.651351 12.000088 39 1 0 3.085724 4.817042 8.681814 40 1 0 1.470407 5.895235 7.160351 41 1 0 1.931160 8.466000 2.372492 42 1 0 0.521921 10.873314 -0.869250 43 1 0 -1.333936 11.724992 0.602851 44 1 0 -0.910825 10.832893 5.208653 45 1 0 0.191839 9.919165 6.243349 46 1 0 -0.406230 6.454744 3.707639 47 1 0 -2.172521 6.517044 3.616479 48 1 0 -1.196376 7.394280 2.433779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863938 0.000000 3 F 8.622648 5.410247 0.000000 4 O 4.653939 4.214144 4.783555 0.000000 5 N 5.401442 3.398453 5.629979 3.007985 0.000000 6 N 6.209646 4.669987 5.766514 3.117934 1.348558 7 N 7.511911 4.497846 5.768103 4.803955 2.185744 8 N 2.551603 5.226003 7.390233 2.795828 4.514295 9 N 9.326043 12.565967 13.227231 9.009289 10.419132 10 C 7.377138 5.130589 5.815984 4.231732 2.075685 11 C 6.325062 3.279928 5.627500 4.125186 1.342475 12 C 3.984317 2.896669 5.897547 2.415401 1.442720 13 C 4.000619 2.855451 4.869177 1.405287 2.493763 14 C 2.843642 3.073109 5.784763 2.438655 3.824192 15 C 3.742904 3.998526 5.452904 2.912505 5.034179 16 C 1.731864 4.212704 7.100997 2.958604 4.303104 17 C 1.712033 6.252902 9.473774 4.998711 5.964561 18 C 2.538062 6.277526 8.761283 4.102912 5.465483 19 C 8.169025 11.457029 12.321348 7.982299 9.416321 20 C 3.974781 7.547005 9.492438 4.776940 6.235565 21 C 4.687767 8.615874 10.852751 6.102145 7.232602 22 C 6.058880 9.832576 11.668924 6.981917 8.169416 23 C 6.746602 10.106251 11.266935 6.774413 8.236436 24 C 6.281664 9.218311 9.964579 5.612091 7.377900 25 C 4.969604 7.911598 9.005887 4.480795 6.331647 26 C 5.208658 2.363346 3.615564 2.348517 2.874471 27 C 6.352467 3.613102 2.343306 2.639471 3.669715 28 C 7.502051 4.066030 1.344253 4.020440 4.612611 29 C 7.741885 3.611432 2.347726 4.929923 4.938923 30 C 6.838514 2.344013 3.602827 4.780143 4.374949 31 C 5.538343 1.355720 4.054855 3.668128 3.338771 32 H 8.292629 6.178829 6.213771 4.910160 3.113840 33 H 6.244060 2.636964 5.854744 4.660792 2.125197 34 H 4.148412 4.753461 5.716796 0.972524 3.439319 35 H 2.843670 2.369566 6.086806 3.349459 4.014412 36 H 2.443926 7.145967 10.547784 6.056850 6.870710 37 H 4.409643 8.618364 11.366742 6.607882 7.455613 38 H 6.752950 10.682430 12.715956 8.002848 9.013163 39 H 7.104157 9.665327 9.818590 5.788400 7.713697 40 H 4.911452 7.312602 7.994666 3.621702 5.824202 41 H 6.500118 4.497517 2.582995 2.248482 3.939901 42 H 8.764880 4.497880 2.588057 5.969635 5.899425 43 H 7.276109 2.557559 4.499425 5.744122 5.025736 44 H 3.721472 2.314434 6.412142 3.347005 2.052744 45 H 3.640791 3.882521 6.712372 2.571946 2.056011 46 H 4.215511 4.811054 5.397155 2.571109 5.213998 47 H 3.521465 4.586305 6.389098 3.906162 5.932743 48 H 4.638671 3.731234 4.667168 3.275116 5.181812 6 7 8 9 10 6 N 0.000000 7 N 2.260422 0.000000 8 N 4.832706 6.676513 0.000000 9 N 9.780162 11.992433 7.606154 0.000000 10 C 1.318788 1.356265 6.134536 10.832339 0.000000 11 C 2.201856 1.318577 5.753192 11.711156 2.082107 12 C 2.439180 3.587795 3.284319 9.908107 3.466584 13 C 3.206646 4.414975 2.952711 9.963013 4.226219 14 C 4.647375 5.818222 2.464721 10.009962 5.716744 15 C 5.699393 6.884983 3.141929 10.297497 6.729894 16 C 4.967633 6.465420 1.301413 8.864546 6.185765 17 C 6.462130 8.114111 2.301250 7.741267 7.719427 18 C 5.726310 7.615301 1.376327 6.842339 7.032633 19 C 8.857102 11.078328 6.464922 1.159462 9.964558 20 C 6.198532 8.279049 2.455906 5.376506 7.494671 21 C 7.174273 9.215153 3.725271 4.820176 8.427715 22 C 7.919117 10.040668 4.864991 3.502268 9.126755 23 C 7.805243 10.020570 5.070536 2.586464 8.984349 24 C 6.917841 9.167084 4.232497 3.499837 8.113761 25 C 6.059591 8.262051 2.854393 4.819232 7.327197 26 C 3.643622 4.163518 4.409430 11.314422 4.272915 27 C 4.034234 4.540855 5.167032 11.532818 4.492861 28 C 5.001037 4.963643 6.509698 12.858105 5.155096 29 C 5.585531 5.073776 7.178505 13.915842 5.604035 30 C 5.306606 4.728691 6.658417 13.743601 5.422873 31 C 4.385801 4.260916 5.336134 12.504848 4.777770 32 H 2.093976 2.144433 6.862439 10.850492 1.077357 33 H 3.224428 2.147324 6.085398 12.466300 3.139939 34 H 3.484230 5.396866 1.966322 8.146749 4.725503 35 H 5.068145 5.871994 3.313989 10.913161 6.010957 36 H 7.354010 8.980303 3.340539 7.699163 8.591556 37 H 7.545948 9.449813 4.066576 5.622684 8.779163 38 H 8.771299 10.843420 5.821373 3.485259 9.945367 39 H 7.119662 9.378067 4.867990 3.481244 8.249891 40 H 5.552643 7.734791 2.501874 5.630818 6.812625 41 H 3.989196 4.914580 4.919358 10.760722 4.563870 42 H 6.498870 5.761478 8.246999 14.924615 6.373025 43 H 6.058175 5.199152 7.413665 14.631712 6.079699 44 H 3.281131 3.904526 3.763135 10.633111 4.106559 45 H 2.607788 4.195476 2.687450 8.928622 3.807303 46 H 5.630671 7.066689 2.936899 9.546651 6.711770 47 H 6.657867 7.839355 3.452541 10.496200 7.720697 48 H 5.893936 6.791105 4.140741 11.240245 6.768791 11 12 13 14 15 11 C 0.000000 12 C 2.506304 0.000000 13 C 3.430660 1.548026 0.000000 14 C 4.694433 2.529499 1.560392 0.000000 15 C 5.859485 3.897722 2.550439 1.529150 0.000000 16 C 5.370169 2.895459 2.505285 1.499737 2.478020 17 C 7.076295 4.658053 4.778562 3.903949 4.678794 18 C 6.706794 4.265861 4.240493 3.657032 4.329803 19 C 10.722812 8.834778 8.884423 8.883775 9.202764 20 C 7.541888 5.241853 5.251527 4.914108 5.445842 21 C 8.503206 6.286688 6.497150 6.127163 6.736161 22 C 9.458647 7.361607 7.559259 7.319322 7.841821 23 C 9.557067 7.546994 7.587567 7.510185 7.879204 24 C 8.714664 6.705280 6.556798 6.565011 6.816083 25 C 7.673331 5.508992 5.304493 5.207159 5.513674 26 C 3.277183 2.528219 1.516742 2.515562 3.001795 27 C 4.008276 3.639161 2.526118 3.551759 3.560375 28 C 4.589350 4.773989 3.793580 4.692735 4.563494 29 C 4.603676 5.107765 4.334411 5.070745 5.074963 30 C 3.972869 4.383378 3.832052 4.407299 4.700338 31 C 3.256675 3.080007 2.546609 3.135775 3.708175 32 H 3.122145 4.452386 5.123471 6.638357 7.569578 33 H 1.077236 2.824494 3.686631 4.703701 5.882949 34 H 4.686843 2.632831 1.919821 2.485386 3.020718 35 H 4.637519 2.752741 2.157305 1.089518 2.153505 36 H 7.950412 5.603303 5.830375 4.937333 5.681952 37 H 8.658625 6.446712 6.790919 6.296332 7.019371 38 H 10.270762 8.223327 8.519655 8.249298 8.819382 39 H 9.034055 7.163216 6.894962 7.035744 7.150543 40 H 7.154243 5.024519 4.585327 4.578342 4.737248 41 H 4.517587 3.900259 2.723474 3.776140 3.644826 42 H 5.428036 6.154958 5.413774 6.113766 6.030532 43 H 4.430592 5.040194 4.676124 5.097045 5.453459 44 H 2.646095 1.086233 2.184296 2.667785 4.137371 45 H 3.275854 1.087115 2.157135 2.844586 4.213184 46 H 6.173400 4.177189 2.773005 2.158167 1.088371 47 H 6.748166 4.686828 3.498813 2.163389 1.088339 48 H 5.807803 4.236082 2.805876 2.165451 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424449 0.000000 18 C 2.222502 1.367155 0.000000 19 C 7.715179 6.594568 5.682892 0.000000 20 C 3.586204 2.529690 1.465922 4.217048 0.000000 21 C 4.710346 3.017258 2.495531 3.708101 1.398792 22 C 5.962029 4.392861 3.763229 2.446388 2.416872 23 C 6.304842 5.192070 4.255893 1.427005 2.790043 24 C 5.523381 4.933495 3.752964 2.446246 2.417321 25 C 4.143250 3.756222 2.478758 3.708732 1.398300 26 C 3.835754 6.196496 5.724377 10.263172 6.736826 27 C 4.826344 7.189972 6.531659 10.543631 7.366510 28 C 6.069442 8.467963 7.875791 11.887304 8.742530 29 C 6.522200 8.913785 8.508881 12.906728 9.520437 30 C 5.830464 8.139325 7.911881 12.686650 9.048643 31 C 4.502394 6.787682 6.561809 11.429064 7.715789 32 H 7.053744 8.499116 7.714881 10.066301 8.010565 33 H 5.481187 7.213088 7.028027 11.440551 8.015632 34 H 2.476750 4.223942 3.210705 7.093200 3.808720 35 H 2.116904 4.258554 4.324915 9.773219 5.689728 36 H 3.479314 1.076202 2.206384 6.591306 2.931076 37 H 4.817005 2.724481 2.719547 4.571439 2.154976 38 H 6.847585 5.052625 4.634027 2.667391 3.396459 39 H 6.161639 5.870002 4.619188 2.667480 3.397033 40 H 3.761453 4.025043 2.676367 4.580554 2.144350 41 H 4.845331 7.104157 6.270580 9.813693 6.925399 42 H 7.579057 9.972881 9.580687 13.929875 10.588974 43 H 6.476840 8.689588 8.602931 13.557731 9.809897 44 H 3.052926 4.681081 4.605630 9.535504 5.746124 45 H 2.632261 3.943169 3.456078 7.852585 4.312238 46 H 2.746482 4.780216 4.147456 8.488743 5.026361 47 H 2.698509 4.517778 4.398672 9.392418 5.568392 48 H 3.427993 5.709645 5.378604 10.163118 6.482919 21 22 23 24 25 21 C 0.000000 22 C 1.381299 0.000000 23 C 2.404058 1.398744 0.000000 24 C 2.783604 2.422603 1.397662 0.000000 25 C 2.409991 2.783401 2.403922 1.382354 0.000000 26 C 8.004686 9.046246 9.003429 7.901562 6.691641 27 C 8.699383 9.615476 9.376875 8.157924 7.064760 28 C 10.076322 10.997084 10.740873 9.503358 8.430423 29 C 10.810910 11.828083 11.700304 10.523254 9.373631 30 C 10.267462 11.377932 11.410866 10.332828 9.102228 31 C 8.910520 10.040187 10.128315 9.100157 7.842203 32 H 8.901525 9.463971 9.207252 8.345379 7.711088 33 H 8.961588 10.013125 10.215501 9.399958 8.275926 34 H 5.143792 6.024224 5.849133 4.719947 3.538329 35 H 6.794118 8.057787 8.376495 7.516344 6.145039 36 H 2.914641 4.235826 5.260418 5.278545 4.283950 37 H 1.080632 2.127334 3.379256 3.864074 3.393545 38 H 2.140337 1.080112 2.152325 3.400619 3.863489 39 H 3.863820 3.400845 2.151345 1.080227 2.141593 40 H 3.386991 3.863118 3.384263 2.137087 1.079754 41 H 8.282298 9.087017 8.715541 7.439130 6.442645 42 H 11.885806 12.894446 12.741025 11.544348 10.414002 43 H 10.976837 12.137193 12.255264 11.227705 9.967593 44 H 6.687942 7.860852 8.206681 7.464332 6.220344 45 H 5.283159 6.333620 6.565703 5.816229 4.655110 46 H 6.380068 7.357271 7.227522 6.071650 4.849052 47 H 6.765868 7.911697 8.054310 7.086744 5.782952 48 H 7.790254 8.880128 8.864075 7.746913 6.474979 26 27 28 29 30 26 C 0.000000 27 C 1.391193 0.000000 28 C 2.398476 1.382336 0.000000 29 C 2.817706 2.425388 1.382283 0.000000 30 C 2.438048 2.783618 2.376605 1.387869 0.000000 31 C 1.389841 2.373007 2.710629 2.385823 1.380504 32 H 5.158537 5.169874 5.755983 6.302653 6.287682 33 H 3.363796 4.272389 4.697587 4.409041 3.521968 34 H 3.181682 3.591421 4.973068 5.855240 5.615272 35 H 2.709855 3.936061 4.874375 4.949081 4.040606 36 H 7.241479 8.259827 9.531021 9.942337 9.120229 37 H 8.302374 9.134963 10.493970 11.112993 10.446583 38 H 10.020047 10.636916 12.019252 12.817360 12.318328 39 H 8.127839 8.202282 9.499664 10.613785 10.563189 40 H 5.877085 6.128570 7.475274 8.474137 8.299852 41 H 2.142174 1.078171 2.141354 3.396413 3.861687 42 H 3.897105 3.396714 2.140898 1.079635 2.158161 43 H 3.401130 3.862847 3.370923 2.158980 1.079800 44 H 2.897912 4.198481 5.176053 5.235239 4.259784 45 H 3.444353 4.437590 5.672779 6.126733 5.450862 46 H 3.357191 3.603129 4.706923 5.478236 5.321464 47 H 3.993675 4.603277 5.513321 5.906294 5.446282 48 H 2.661371 3.030791 3.785542 4.207280 3.946526 31 32 33 34 35 31 C 0.000000 32 H 5.738928 0.000000 33 H 2.900522 4.152118 0.000000 34 H 4.416336 5.368764 5.228128 0.000000 35 H 2.807288 7.010488 4.399232 3.492870 0.000000 36 H 7.772035 9.351613 8.058726 5.260632 5.199594 37 H 9.071572 9.325211 9.015811 5.681691 6.812620 38 H 10.966100 10.264216 10.805515 7.049214 8.927007 39 H 9.402865 8.376281 9.785039 4.988285 8.047343 40 H 7.097319 7.212159 7.766236 2.730870 5.596173 41 H 3.358331 5.095757 4.975553 3.154547 4.411026 42 H 3.376650 6.991415 5.183256 6.904605 5.946177 43 H 2.129531 6.964409 3.753447 6.532824 4.533492 44 H 2.967907 5.151824 2.551109 3.534036 2.453192 45 H 4.128696 4.673022 3.712190 2.392213 3.251103 46 H 4.352699 7.441858 6.374026 2.566713 3.053908 47 H 4.501735 8.584093 6.681409 3.848925 2.508026 48 H 3.198872 7.607943 5.751735 3.663295 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.282317 0.000000 38 H 4.691291 2.451446 0.000000 39 H 6.290904 4.944266 4.292173 0.000000 40 H 4.754733 4.285221 4.943219 2.467103 0.000000 41 H 8.178041 8.829740 10.132994 7.379394 5.453872 42 H 10.996743 12.191284 13.888467 11.596307 9.495019 43 H 9.618181 11.070869 13.043327 11.511855 9.211472 44 H 5.546989 6.679753 8.657148 8.014095 5.818923 45 H 4.845181 5.454469 7.172568 6.352349 4.320607 46 H 5.794671 6.819603 8.379798 6.294301 3.969388 47 H 5.416868 6.957294 8.840022 7.496450 5.120215 48 H 6.711818 8.079411 9.869665 8.001030 5.630218 41 42 43 44 45 41 H 0.000000 42 H 4.276681 0.000000 43 H 4.941003 2.517269 0.000000 44 H 4.660780 6.244621 4.710442 0.000000 45 H 4.485584 7.183900 6.115899 1.766738 0.000000 46 H 3.360232 6.429085 6.186749 4.655733 4.334712 47 H 4.710216 6.808735 6.075187 4.770058 4.905617 48 H 3.306633 5.095706 4.703858 4.427813 4.776506 46 47 48 46 H 0.000000 47 H 1.769739 0.000000 48 H 1.769118 1.766687 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386722 0.0704174 0.0657289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.0278819793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.9880498185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.001398 -0.000206 0.002745 Rot= 1.000000 0.000076 -0.000127 -0.000057 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3411 3334. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3369 2993. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55780787 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008175 -0.000055483 -0.000122454 2 9 -0.000501993 -0.000071325 0.000032094 3 9 -0.000396119 0.000179195 0.000235708 4 8 -0.000528186 0.000040118 0.000220544 5 7 -0.000583753 -0.000804316 0.000197597 6 7 -0.000065274 0.000326227 -0.000266300 7 7 -0.000197555 -0.000519799 0.000265267 8 7 -0.000177938 -0.000112639 -0.000068583 9 7 -0.000365450 0.000127101 -0.000134489 10 6 0.000501147 0.000262720 -0.000076847 11 6 0.000092116 0.000411131 -0.000028407 12 6 0.000362997 0.000196893 -0.000014967 13 6 0.000336195 -0.000070742 0.000120055 14 6 0.000328097 0.000026506 0.000087665 15 6 -0.000061485 -0.000016106 0.000050796 16 6 -0.000096705 0.000080378 -0.000008931 17 6 0.000075414 0.000156443 0.000135991 18 6 0.000071792 -0.000112434 -0.000041240 19 6 0.000595641 -0.000193661 0.000149377 20 6 0.000062626 -0.000004265 0.000010481 21 6 0.000158449 -0.000142051 -0.000164143 22 6 -0.000020232 0.000066682 -0.000356654 23 6 -0.000067925 -0.000050684 0.000142263 24 6 -0.000302833 0.000117435 0.000132713 25 6 -0.000068279 0.000089956 0.000097433 26 6 0.000040022 0.000052737 -0.000164354 27 6 -0.000110423 -0.000139593 0.000048299 28 6 0.000361624 -0.000116270 -0.000362924 29 6 0.000054134 -0.000073806 0.000033547 30 6 0.000000330 -0.000060447 0.000098133 31 6 0.000277814 0.000079798 -0.000189435 32 1 0.000041421 0.000017333 0.000013414 33 1 0.000045900 0.000014894 -0.000036191 34 1 0.000117647 0.000100910 -0.000150214 35 1 -0.000114852 0.000218663 -0.000126065 36 1 0.000010877 0.000032064 -0.000015289 37 1 -0.000055899 0.000021012 0.000014695 38 1 0.000081414 -0.000046035 0.000036694 39 1 0.000033413 -0.000020791 0.000067042 40 1 -0.000038676 0.000017809 -0.000024014 41 1 -0.000005505 0.000090952 0.000081647 42 1 0.000054899 -0.000019764 0.000018962 43 1 -0.000027755 0.000025432 0.000022683 44 1 -0.000002446 -0.000022193 -0.000097779 45 1 0.000029142 -0.000097468 0.000108224 46 1 0.000022938 0.000072330 -0.000007500 47 1 -0.000026057 -0.000070580 0.000012935 48 1 0.000051120 -0.000004266 0.000022520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804316 RMS 0.000189463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491000 RMS 0.000119158 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.95D-05 DEPred=-7.20D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 4.2426D-01 1.8592D-01 Trust test= 9.65D-01 RLast= 6.20D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00541 0.00734 0.00808 Eigenvalues --- 0.01156 0.01223 0.01372 0.01548 0.01712 Eigenvalues --- 0.01737 0.01747 0.01831 0.01846 0.01912 Eigenvalues --- 0.02097 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02242 0.02256 Eigenvalues --- 0.02261 0.02263 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02389 0.02485 Eigenvalues --- 0.02528 0.02576 0.02721 0.04333 0.04618 Eigenvalues --- 0.05056 0.05322 0.05430 0.05631 0.05686 Eigenvalues --- 0.05909 0.07072 0.07425 0.09613 0.12697 Eigenvalues --- 0.15613 0.15836 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16051 0.16523 Eigenvalues --- 0.17334 0.18932 0.20700 0.21990 0.22308 Eigenvalues --- 0.22398 0.22833 0.23410 0.23517 0.23613 Eigenvalues --- 0.23763 0.24412 0.24545 0.24876 0.24951 Eigenvalues --- 0.24995 0.24997 0.24999 0.25000 0.25110 Eigenvalues --- 0.26469 0.27786 0.29489 0.29518 0.30138 Eigenvalues --- 0.31089 0.32946 0.33535 0.34696 0.34957 Eigenvalues --- 0.34984 0.35043 0.35084 0.35391 0.35827 Eigenvalues --- 0.35950 0.35953 0.35994 0.36004 0.36038 Eigenvalues --- 0.36190 0.36219 0.36299 0.36453 0.36488 Eigenvalues --- 0.38375 0.39421 0.41239 0.42163 0.42922 Eigenvalues --- 0.43583 0.43862 0.44596 0.46050 0.46093 Eigenvalues --- 0.47196 0.47309 0.47473 0.47836 0.47938 Eigenvalues --- 0.48419 0.48857 0.48923 0.49845 0.52562 Eigenvalues --- 0.52842 0.53623 0.54499 0.56516 0.60151 Eigenvalues --- 0.63992 0.65865 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.36103032D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76152 0.39587 -0.16076 -0.19894 0.20232 Iteration 1 RMS(Cart)= 0.02064098 RMS(Int)= 0.00009922 Iteration 2 RMS(Cart)= 0.00017267 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27275 -0.00009 0.00013 -0.00087 -0.00074 3.27201 R2 3.23527 0.00013 0.00037 0.00031 0.00068 3.23595 R3 2.56194 0.00036 0.00043 0.00047 0.00090 2.56284 R4 2.54027 -0.00049 -0.00072 -0.00023 -0.00096 2.53932 R5 2.65561 -0.00040 -0.00066 -0.00020 -0.00086 2.65475 R6 1.83780 -0.00020 -0.00034 -0.00011 -0.00045 1.83735 R7 2.54841 0.00020 -0.00056 0.00019 -0.00038 2.54803 R8 2.53691 0.00021 0.00083 0.00006 0.00089 2.53780 R9 2.72635 -0.00034 -0.00081 -0.00030 -0.00110 2.72524 R10 2.49215 0.00007 -0.00010 0.00021 0.00011 2.49226 R11 2.56297 -0.00022 0.00001 -0.00057 -0.00056 2.56241 R12 2.49175 -0.00011 -0.00116 0.00009 -0.00107 2.49068 R13 2.45931 -0.00010 0.00001 -0.00017 -0.00016 2.45915 R14 2.60088 -0.00010 0.00000 -0.00043 -0.00043 2.60045 R15 2.19107 -0.00038 -0.00016 -0.00026 -0.00043 2.19064 R16 2.03591 0.00004 -0.00022 0.00007 -0.00015 2.03576 R17 2.03568 -0.00002 0.00005 -0.00004 0.00002 2.03570 R18 2.92535 -0.00012 0.00035 -0.00081 -0.00046 2.92488 R19 2.05268 -0.00000 0.00027 0.00009 0.00035 2.05304 R20 2.05435 0.00014 -0.00007 0.00062 0.00055 2.05490 R21 2.94871 -0.00023 0.00138 -0.00320 -0.00182 2.94690 R22 2.86623 0.00010 -0.00070 0.00037 -0.00033 2.86590 R23 2.88967 -0.00003 0.00003 -0.00005 -0.00002 2.88966 R24 2.83409 -0.00012 0.00063 -0.00174 -0.00111 2.83298 R25 2.05889 0.00025 0.00021 0.00052 0.00073 2.05962 R26 2.05672 -0.00002 -0.00014 0.00006 -0.00008 2.05664 R27 2.05666 0.00006 0.00016 0.00024 0.00040 2.05706 R28 2.05699 -0.00002 -0.00001 -0.00017 -0.00017 2.05681 R29 2.58355 0.00004 -0.00016 0.00040 0.00024 2.58379 R30 2.03373 -0.00002 -0.00009 -0.00010 -0.00019 2.03354 R31 2.77019 0.00001 0.00015 0.00007 0.00022 2.77041 R32 2.69665 0.00019 0.00029 0.00055 0.00084 2.69749 R33 2.64333 -0.00018 -0.00029 -0.00042 -0.00071 2.64263 R34 2.64240 -0.00020 -0.00034 -0.00063 -0.00097 2.64144 R35 2.61028 -0.00003 0.00008 0.00010 0.00017 2.61045 R36 2.04210 0.00006 0.00012 0.00012 0.00024 2.04234 R37 2.64324 -0.00017 -0.00033 -0.00056 -0.00089 2.64235 R38 2.04112 0.00002 0.00001 0.00001 0.00002 2.04114 R39 2.64120 -0.00017 -0.00027 -0.00043 -0.00069 2.64050 R40 2.61227 0.00003 0.00013 0.00023 0.00036 2.61263 R41 2.04133 0.00001 -0.00002 -0.00004 -0.00006 2.04127 R42 2.04044 0.00002 0.00001 0.00004 0.00005 2.04049 R43 2.62897 -0.00010 -0.00026 -0.00028 -0.00053 2.62844 R44 2.62642 0.00013 -0.00019 0.00050 0.00030 2.62672 R45 2.61224 0.00003 0.00000 -0.00011 -0.00010 2.61213 R46 2.03745 -0.00003 0.00006 -0.00009 -0.00004 2.03741 R47 2.61214 -0.00012 0.00005 -0.00048 -0.00044 2.61170 R48 2.62269 0.00006 0.00001 0.00026 0.00027 2.62296 R49 2.04021 -0.00002 -0.00003 -0.00010 -0.00012 2.04009 R50 2.60877 -0.00009 -0.00015 -0.00019 -0.00034 2.60844 R51 2.04053 0.00003 0.00004 0.00007 0.00011 2.04063 A1 1.56195 -0.00003 0.00020 -0.00075 -0.00055 1.56140 A2 1.85449 0.00012 0.00071 0.00097 0.00168 1.85617 A3 1.91661 -0.00034 0.00081 -0.00057 0.00023 1.91684 A4 2.12553 0.00022 -0.00105 0.00104 -0.00001 2.12552 A5 2.23830 0.00012 0.00026 -0.00044 -0.00018 2.23812 A6 1.78344 0.00037 -0.00185 0.00075 -0.00110 1.78234 A7 1.78408 0.00039 -0.00126 0.00069 -0.00057 1.78351 A8 1.95766 0.00011 0.00085 -0.00035 0.00050 1.95816 A9 2.01301 -0.00038 0.00206 -0.00080 0.00127 2.01428 A10 2.12061 0.00020 -0.00108 0.00037 -0.00071 2.11990 A11 2.14953 0.00018 -0.00098 0.00043 -0.00056 2.14898 A12 1.92761 -0.00003 0.00023 -0.00007 0.00016 1.92777 A13 2.13792 0.00006 0.00013 0.00082 0.00095 2.13887 A14 2.21757 -0.00003 -0.00036 -0.00073 -0.00109 2.21648 A15 1.97119 0.00011 0.00054 0.00084 0.00139 1.97257 A16 1.87955 -0.00002 -0.00029 -0.00036 -0.00066 1.87889 A17 1.88315 -0.00001 -0.00056 0.00074 0.00018 1.88333 A18 1.93402 -0.00004 -0.00047 -0.00017 -0.00063 1.93339 A19 1.89589 -0.00011 0.00024 -0.00148 -0.00124 1.89466 A20 1.89827 0.00006 0.00055 0.00046 0.00101 1.89928 A21 1.91372 -0.00019 0.00123 -0.00222 -0.00100 1.91273 A22 1.92896 0.00009 0.00237 -0.00380 -0.00143 1.92753 A23 1.86599 0.00005 -0.00181 0.00233 0.00052 1.86651 A24 1.90117 -0.00000 0.00143 -0.00149 -0.00006 1.90110 A25 1.94009 0.00026 -0.00100 0.00323 0.00223 1.94232 A26 1.91398 -0.00021 -0.00224 0.00196 -0.00028 1.91370 A27 1.94213 0.00006 -0.00010 0.00027 0.00016 1.94230 A28 1.91796 -0.00002 0.00440 -0.00664 -0.00224 1.91572 A29 1.87920 -0.00007 -0.00209 0.00198 -0.00011 1.87909 A30 1.91623 -0.00008 -0.00016 -0.00118 -0.00135 1.91488 A31 1.91112 0.00004 -0.00090 0.00252 0.00161 1.91274 A32 1.89629 0.00008 -0.00122 0.00324 0.00202 1.89831 A33 1.91871 -0.00009 -0.00031 -0.00045 -0.00076 1.91795 A34 1.92597 0.00008 0.00064 0.00053 0.00117 1.92713 A35 1.92865 -0.00000 -0.00034 0.00003 -0.00031 1.92834 A36 1.89869 0.00001 0.00017 -0.00018 -0.00001 1.89868 A37 1.89749 -0.00000 -0.00036 -0.00035 -0.00070 1.89679 A38 1.89370 0.00001 0.00019 0.00041 0.00060 1.89431 A39 1.98584 0.00001 -0.00068 0.00106 0.00038 1.98622 A40 2.14871 0.00024 -0.00106 0.00272 0.00165 2.15036 A41 2.14857 -0.00025 0.00168 -0.00369 -0.00201 2.14656 A42 1.92909 -0.00001 0.00008 0.00047 0.00055 1.92964 A43 2.10729 -0.00001 0.00027 -0.00070 -0.00043 2.10686 A44 2.24664 0.00001 -0.00039 0.00027 -0.00012 2.24652 A45 1.99017 -0.00008 -0.00046 -0.00041 -0.00088 1.98929 A46 2.08603 -0.00005 0.00030 -0.00027 0.00003 2.08605 A47 2.20693 0.00012 0.00016 0.00071 0.00087 2.20780 A48 2.11468 0.00009 0.00018 0.00053 0.00071 2.11538 A49 2.09166 0.00002 0.00017 0.00005 0.00022 2.09188 A50 2.07685 -0.00011 -0.00034 -0.00058 -0.00092 2.07593 A51 2.10775 0.00005 0.00018 0.00031 0.00050 2.10824 A52 2.09744 -0.00003 -0.00034 -0.00014 -0.00048 2.09696 A53 2.07789 -0.00002 0.00015 -0.00018 -0.00003 2.07786 A54 2.08930 0.00013 0.00034 0.00050 0.00083 2.09014 A55 2.10000 0.00004 0.00035 0.00033 0.00069 2.10068 A56 2.09385 -0.00016 -0.00069 -0.00083 -0.00152 2.09233 A57 2.09323 0.00015 0.00025 0.00056 0.00081 2.09404 A58 2.09435 0.00008 0.00041 0.00043 0.00085 2.09520 A59 2.09560 -0.00023 -0.00066 -0.00099 -0.00166 2.09394 A60 2.08915 0.00015 0.00048 0.00068 0.00116 2.09031 A61 2.09368 -0.00016 -0.00065 -0.00080 -0.00145 2.09223 A62 2.10035 0.00000 0.00017 0.00012 0.00029 2.10064 A63 2.10769 0.00001 0.00001 0.00009 0.00009 2.10779 A64 2.08194 -0.00005 -0.00034 -0.00034 -0.00068 2.08125 A65 2.09353 0.00004 0.00033 0.00026 0.00059 2.09412 A66 2.10407 -0.00026 -0.00035 -0.00110 -0.00146 2.10262 A67 2.13459 0.00021 -0.00008 0.00089 0.00081 2.13540 A68 2.04450 0.00004 0.00043 0.00021 0.00064 2.04514 A69 2.08939 0.00002 -0.00012 -0.00005 -0.00018 2.08922 A70 2.09097 -0.00009 -0.00028 -0.00017 -0.00045 2.09052 A71 2.10282 0.00007 0.00040 0.00023 0.00062 2.10344 A72 2.06818 0.00009 0.00026 0.00005 0.00031 2.06849 A73 2.07461 -0.00004 -0.00002 -0.00020 -0.00022 2.07439 A74 2.14040 -0.00005 -0.00024 0.00014 -0.00010 2.14030 A75 2.06246 0.00004 0.00023 -0.00007 0.00017 2.06263 A76 2.10012 -0.00008 -0.00045 -0.00002 -0.00046 2.09965 A77 2.12059 0.00003 0.00021 0.00009 0.00030 2.12089 A78 2.07767 0.00003 -0.00006 0.00021 0.00016 2.07782 A79 2.12175 0.00002 0.00027 -0.00004 0.00022 2.12197 A80 2.08377 -0.00005 -0.00021 -0.00017 -0.00038 2.08339 A81 2.07354 0.00017 0.00013 0.00077 0.00089 2.07443 A82 2.05747 -0.00007 0.00012 -0.00022 -0.00011 2.05736 A83 2.15194 -0.00010 -0.00024 -0.00044 -0.00069 2.15125 A84 3.14483 -0.00031 -0.00260 -0.00734 -0.00994 3.13489 A85 3.14010 0.00012 0.00320 -0.00068 0.00251 3.14261 D1 -0.00085 0.00008 0.00260 -0.00250 0.00010 -0.00075 D2 3.12866 0.00007 -0.00310 0.00560 0.00250 3.13116 D3 0.00732 -0.00008 -0.00192 0.00114 -0.00077 0.00655 D4 -3.11643 -0.00003 -0.00020 -0.00070 -0.00090 -3.11733 D5 1.23517 -0.00013 -0.00716 0.00702 -0.00014 1.23503 D6 -0.86087 -0.00007 -0.01120 0.01268 0.00148 -0.85940 D7 -2.94301 0.00011 -0.00875 0.01104 0.00230 -2.94071 D8 0.00665 -0.00001 -0.00026 0.00051 0.00025 0.00690 D9 3.07486 0.00002 0.00001 0.00085 0.00086 3.07572 D10 -0.00852 0.00001 -0.00017 0.00007 -0.00010 -0.00862 D11 -3.13669 -0.00000 -0.00049 -0.00127 -0.00176 -3.13846 D12 -3.07067 -0.00003 -0.00040 -0.00037 -0.00077 -3.07144 D13 0.08434 -0.00004 -0.00072 -0.00171 -0.00243 0.08191 D14 -1.36696 0.00007 -0.00347 0.01032 0.00685 -1.36011 D15 2.77505 0.00006 -0.00303 0.01024 0.00721 2.78226 D16 0.72876 0.00001 -0.00322 0.00950 0.00628 0.73504 D17 1.68668 0.00009 -0.00314 0.01074 0.00760 1.69428 D18 -0.45449 0.00008 -0.00269 0.01065 0.00796 -0.44653 D19 -2.50078 0.00002 -0.00288 0.00991 0.00703 -2.49376 D20 -0.00289 0.00001 0.00061 -0.00096 -0.00034 -0.00323 D21 3.13080 -0.00001 0.00020 -0.00034 -0.00014 3.13066 D22 -0.00197 -0.00000 -0.00071 0.00100 0.00029 -0.00168 D23 -3.13551 0.00002 -0.00029 0.00037 0.00008 -3.13543 D24 0.00618 -0.00000 0.00049 -0.00060 -0.00011 0.00607 D25 3.13359 0.00001 0.00084 0.00084 0.00167 3.13526 D26 -0.00590 -0.00005 -0.00251 0.00312 0.00061 -0.00529 D27 -3.13541 -0.00005 0.00320 -0.00503 -0.00182 -3.13723 D28 0.01185 -0.00001 0.00099 -0.00224 -0.00124 0.01061 D29 -3.14064 0.00001 0.00078 -0.00057 0.00020 -3.14044 D30 1.24064 0.00002 -0.00297 -0.00051 -0.00348 1.23717 D31 -2.92963 0.00001 0.00159 -0.00747 -0.00588 -2.93552 D32 -0.81880 -0.00009 -0.00089 -0.00397 -0.00486 -0.82366 D33 -2.93205 0.00005 -0.00331 -0.00051 -0.00382 -2.93586 D34 -0.81914 0.00004 0.00124 -0.00747 -0.00622 -0.82536 D35 1.29169 -0.00006 -0.00123 -0.00396 -0.00520 1.28650 D36 -0.84775 0.00003 -0.00277 -0.00097 -0.00373 -0.85148 D37 1.26516 0.00002 0.00179 -0.00792 -0.00614 1.25902 D38 -2.90719 -0.00008 -0.00069 -0.00442 -0.00511 -2.91230 D39 -0.98266 -0.00002 -0.00411 -0.00313 -0.00724 -0.98990 D40 1.14358 -0.00009 -0.00139 -0.00898 -0.01037 1.13322 D41 -3.07706 -0.00006 -0.00162 -0.00763 -0.00925 -3.08630 D42 -3.08622 0.00016 -0.00800 0.00291 -0.00509 -3.09131 D43 -0.95998 0.00008 -0.00528 -0.00294 -0.00821 -0.96819 D44 1.10257 0.00012 -0.00551 -0.00159 -0.00710 1.09547 D45 1.07021 -0.00003 -0.00627 -0.00136 -0.00763 1.06258 D46 -3.08673 -0.00011 -0.00355 -0.00721 -0.01075 -3.09748 D47 -1.02418 -0.00007 -0.00378 -0.00585 -0.00964 -1.03382 D48 0.09230 -0.00013 -0.00489 -0.01425 -0.01914 0.07316 D49 -3.05712 -0.00020 -0.00483 -0.01496 -0.01979 -3.07691 D50 2.18041 -0.00018 -0.00509 -0.01366 -0.01875 2.16165 D51 -0.96901 -0.00025 -0.00503 -0.01437 -0.01940 -0.98841 D52 -1.99949 -0.00016 -0.00543 -0.01215 -0.01758 -2.01707 D53 1.13427 -0.00022 -0.00536 -0.01286 -0.01822 1.11605 D54 1.02098 -0.00003 0.00237 -0.00681 -0.00444 1.01654 D55 3.11525 -0.00003 0.00279 -0.00698 -0.00419 3.11105 D56 -1.07350 0.00003 0.00322 -0.00611 -0.00289 -1.07639 D57 -1.10627 0.00000 -0.00300 0.00220 -0.00080 -1.10707 D58 0.98800 0.00001 -0.00259 0.00203 -0.00055 0.98745 D59 3.08244 0.00007 -0.00215 0.00291 0.00075 3.08319 D60 3.09637 -0.00006 -0.00086 -0.00258 -0.00344 3.09293 D61 -1.09255 -0.00006 -0.00044 -0.00275 -0.00319 -1.09574 D62 1.00189 0.00000 -0.00001 -0.00188 -0.00189 1.00000 D63 2.31604 -0.00006 -0.00494 -0.00164 -0.00659 2.30945 D64 -0.83876 -0.00007 -0.01118 0.00724 -0.00394 -0.84270 D65 -1.82554 -0.00005 -0.00228 -0.00647 -0.00875 -1.83429 D66 1.30285 -0.00006 -0.00852 0.00242 -0.00610 1.29675 D67 0.26409 -0.00000 -0.00422 -0.00214 -0.00636 0.25773 D68 -2.89071 -0.00001 -0.01046 0.00675 -0.00371 -2.89442 D69 -0.01227 0.00007 0.00097 0.00032 0.00129 -0.01098 D70 3.14111 0.00004 0.00121 -0.00147 -0.00027 3.14085 D71 3.10966 0.00002 -0.00091 0.00234 0.00143 3.11110 D72 -0.02014 -0.00001 -0.00067 0.00055 -0.00012 -0.02026 D73 2.90276 0.00006 -0.00169 0.00931 0.00762 2.91038 D74 -0.23842 0.00007 -0.00194 0.00993 0.00800 -0.23043 D75 -0.25121 0.00009 -0.00194 0.01119 0.00925 -0.24196 D76 2.89079 0.00009 -0.00219 0.01181 0.00963 2.90042 D77 3.13401 0.00001 -0.00049 0.00133 0.00084 3.13485 D78 -0.02374 0.00001 -0.00093 0.00140 0.00046 -0.02328 D79 -0.00799 0.00001 -0.00025 0.00071 0.00046 -0.00753 D80 3.11744 0.00000 -0.00069 0.00078 0.00009 3.11753 D81 -3.13726 -0.00001 0.00056 -0.00118 -0.00062 -3.13788 D82 -0.00315 -0.00000 0.00038 -0.00068 -0.00030 -0.00344 D83 0.00474 -0.00001 0.00032 -0.00057 -0.00025 0.00449 D84 3.13885 -0.00000 0.00014 -0.00007 0.00007 3.13892 D85 0.00587 -0.00000 -0.00002 -0.00035 -0.00037 0.00550 D86 3.13891 -0.00001 -0.00013 -0.00033 -0.00046 3.13845 D87 -3.11974 0.00000 0.00043 -0.00042 0.00001 -3.11973 D88 0.01330 -0.00000 0.00031 -0.00039 -0.00009 0.01321 D89 3.13820 -0.00000 0.00018 -0.00023 -0.00005 3.13815 D90 -0.00044 -0.00000 0.00022 -0.00016 0.00006 -0.00038 D91 0.00513 -0.00000 0.00029 -0.00026 0.00003 0.00516 D92 -3.13351 -0.00000 0.00033 -0.00019 0.00015 -3.13337 D93 -3.14140 0.00000 -0.00012 0.00037 0.00026 -3.14114 D94 0.00345 -0.00000 -0.00022 -0.00005 -0.00027 0.00318 D95 -0.00276 0.00000 -0.00016 0.00030 0.00014 -0.00262 D96 -3.14111 -0.00000 -0.00026 -0.00012 -0.00038 -3.14149 D97 0.00057 0.00000 -0.00012 0.00007 -0.00005 0.00052 D98 -3.13350 -0.00000 0.00006 -0.00043 -0.00037 -3.13386 D99 3.13890 0.00001 -0.00002 0.00049 0.00048 3.13938 D100 0.00483 0.00000 0.00016 -0.00001 0.00016 0.00499 D101 3.13230 0.00001 0.00028 0.00033 0.00061 3.13291 D102 -0.00935 -0.00007 -0.00106 -0.00137 -0.00243 -0.01178 D103 -0.00186 0.00007 0.00022 0.00100 0.00122 -0.00064 D104 3.13967 -0.00000 -0.00112 -0.00070 -0.00182 3.13785 D105 0.03294 -0.00018 -0.00064 -0.00468 -0.00532 0.02762 D106 -3.13254 0.00001 -0.00006 0.00027 0.00021 -3.13233 D107 -3.11623 -0.00025 -0.00058 -0.00538 -0.00595 -3.12218 D108 0.00148 -0.00005 -0.00000 -0.00042 -0.00043 0.00105 D109 3.14153 -0.00003 0.00005 -0.00037 -0.00032 3.14121 D110 -0.00138 -0.00003 -0.00031 -0.00071 -0.00102 -0.00240 D111 -0.00000 0.00005 0.00140 0.00134 0.00274 0.00274 D112 3.14028 0.00004 0.00105 0.00100 0.00204 -3.14087 D113 -3.13792 -0.00003 -0.00020 -0.00056 -0.00076 -3.13868 D114 -0.00105 0.00000 -0.00048 -0.00022 -0.00070 -0.00175 D115 0.00499 -0.00003 0.00016 -0.00022 -0.00006 0.00493 D116 -3.14132 0.00001 -0.00013 0.00013 0.00000 -3.14132 D117 -0.00524 0.00004 0.00006 0.00080 0.00086 -0.00438 D118 3.13317 0.00007 -0.00008 0.00132 0.00123 3.13440 D119 3.14113 0.00001 0.00035 0.00045 0.00080 -3.14125 D120 -0.00364 0.00004 0.00021 0.00097 0.00118 -0.00247 D121 3.12005 0.00019 0.00043 0.00443 0.00486 3.12491 D122 0.00214 -0.00000 -0.00014 -0.00049 -0.00063 0.00151 D123 -0.01843 0.00016 0.00057 0.00392 0.00449 -0.01394 D124 -3.13634 -0.00003 0.00000 -0.00100 -0.00100 -3.13734 Item Value Threshold Converged? Maximum Force 0.000491 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.093818 0.000006 NO RMS Displacement 0.020644 0.000004 NO Predicted change in Energy=-2.659783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910921 8.086924 6.704666 2 9 0 -1.725474 11.007228 3.006073 3 9 0 2.346490 9.176098 -0.050261 4 8 0 1.167430 8.328802 4.504220 5 7 0 1.073655 11.292774 4.993774 6 7 0 2.349197 11.072999 5.371608 7 7 0 2.178417 13.017153 4.229772 8 7 0 -0.480776 7.334461 6.508846 9 7 0 3.585590 4.013604 12.016706 10 6 0 2.967027 12.134739 4.891658 11 6 0 0.992885 12.447211 4.312414 12 6 0 0.031225 10.327303 5.240674 13 6 0 0.053525 9.144043 4.243165 14 6 0 -1.266475 8.328063 4.396794 15 6 0 -1.270437 7.101659 3.483457 16 6 0 -1.432895 7.897041 5.822970 17 6 0 -2.173036 7.357761 8.067066 18 6 0 -0.875929 7.025550 7.790280 19 6 0 2.832861 4.524035 11.297897 20 6 0 0.074589 6.385906 8.704960 21 6 0 -0.183518 6.303740 10.076893 22 6 0 0.714411 5.692100 10.930040 23 6 0 1.899668 5.153390 10.420015 24 6 0 2.171481 5.234769 9.051831 25 6 0 1.263835 5.846064 8.206889 26 6 0 0.188084 9.631678 2.813452 27 6 0 1.229362 9.180302 2.009317 28 6 0 1.330942 9.627253 0.705240 29 6 0 0.429761 10.515629 0.149606 30 6 0 -0.611790 10.975382 0.943569 31 6 0 -0.710234 10.527541 2.245508 32 1 0 4.025328 12.280233 5.030815 33 1 0 0.064098 12.822716 3.916421 34 1 0 0.983999 7.875620 5.344647 35 1 0 -2.094290 8.984973 4.130176 36 1 0 -2.728808 7.201288 8.975156 37 1 0 -1.086422 6.734297 10.486071 38 1 0 0.509340 5.635121 11.988988 39 1 0 3.087558 4.817983 8.659516 40 1 0 1.466987 5.904570 7.148006 41 1 0 1.952339 8.487161 2.408407 42 1 0 0.544918 10.839817 -0.873679 43 1 0 -1.343060 11.675345 0.567559 44 1 0 -0.919779 10.850703 5.196482 45 1 0 0.169617 9.935443 6.245534 46 1 0 -0.416968 6.466463 3.712753 47 1 0 -2.183623 6.526185 3.624384 48 1 0 -1.209543 7.403896 2.439619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859326 0.000000 3 F 8.628772 5.410647 0.000000 4 O 4.640411 4.217499 4.780312 0.000000 5 N 5.392724 3.444940 5.616290 3.005593 0.000000 6 N 6.193749 4.712009 5.744119 3.111198 1.348358 7 N 7.505572 4.558246 5.753315 4.803962 2.185791 8 N 2.551499 5.225697 7.376106 2.779176 4.514415 9 N 9.328148 12.582117 13.183262 8.994769 10.421982 10 C 7.363565 5.181340 5.793202 4.227744 2.074655 11 C 6.322553 3.342089 5.618306 4.126567 1.342945 12 C 3.977285 2.922624 5.888949 2.413988 1.442135 13 C 3.995551 2.857743 4.867466 1.404831 2.494218 14 C 2.844050 3.053311 5.792148 2.436274 3.823885 15 C 3.746748 3.960861 5.465584 2.913937 5.034011 16 C 1.731475 4.206397 7.100322 2.947407 4.301321 17 C 1.712392 6.255603 9.466967 4.979509 5.955707 18 C 2.538949 6.282048 8.745451 4.083133 5.461733 19 C 8.172084 11.470159 12.274319 7.962660 9.415551 20 C 3.975915 7.554744 9.465759 4.755562 6.232848 21 C 4.689391 8.631160 10.826386 6.081170 7.232499 22 C 6.060693 9.848496 11.634815 6.960502 8.169202 23 C 6.749163 10.118083 11.225351 6.753965 8.235194 24 C 6.282895 9.222729 9.920321 5.591236 7.373769 25 C 4.970585 7.913411 8.968935 4.459041 6.326684 26 C 5.208805 2.364517 3.614847 2.348468 2.880500 27 C 6.354818 3.614171 2.343044 2.636935 3.659749 28 C 7.507272 4.066921 1.343748 4.018079 4.607785 29 C 7.747746 3.611940 2.346943 4.928390 4.948183 30 C 6.842473 2.344190 3.602297 4.779984 4.398366 31 C 5.539289 1.356197 4.054691 3.669040 3.364640 32 H 8.276301 6.228310 6.186395 4.904966 3.112687 33 H 6.249222 2.706899 5.851640 4.664559 2.126174 34 H 4.130944 4.755748 5.714250 0.972285 3.436290 35 H 2.846292 2.342893 6.101894 3.348027 4.013430 36 H 2.443899 7.149952 10.541189 6.036657 6.859328 37 H 4.411056 8.638096 11.347315 6.588235 7.457277 38 H 6.755263 10.702649 12.682947 7.981902 9.014461 39 H 7.105573 9.666098 9.767423 5.768815 7.708203 40 H 4.911751 7.306472 7.955593 3.599478 5.816198 41 H 6.501487 4.498250 2.583608 2.243567 3.915057 42 H 8.772261 4.498353 2.586821 5.967789 5.908615 43 H 7.280044 2.557142 4.498969 5.744494 5.057495 44 H 3.725284 2.339131 6.403212 3.345991 2.051900 45 H 3.621814 3.903102 6.704656 2.570817 2.055854 46 H 4.218678 4.778088 5.398063 2.570027 5.211165 47 H 3.528882 4.546642 6.406791 3.905520 5.933418 48 H 4.642396 3.683891 4.688877 3.281467 5.182671 6 7 8 9 10 6 N 0.000000 7 N 2.261126 0.000000 8 N 4.824803 6.675213 0.000000 9 N 9.773487 11.986674 7.609201 0.000000 10 C 1.318848 1.355969 6.127424 10.821357 0.000000 11 C 2.202257 1.318009 5.756406 11.713409 2.080961 12 C 2.438484 3.587150 3.290518 9.920228 3.465195 13 C 3.203805 4.417729 2.948452 9.961165 4.225317 14 C 4.643061 5.820888 2.462789 10.011001 5.714737 15 C 5.695472 6.888007 3.135400 10.292396 6.728375 16 C 4.959300 6.464936 1.301327 8.867279 6.179381 17 C 6.443530 8.104855 2.300508 7.742403 7.702142 18 C 5.712553 7.609570 1.376098 6.843949 7.019554 19 C 8.845550 11.068863 6.466351 1.159236 9.948905 20 C 6.184975 8.272051 2.455831 5.377974 7.480412 21 C 7.162415 9.210726 3.725817 4.818067 8.415056 22 C 7.907134 10.034605 4.865469 3.498837 9.112845 23 C 7.792962 10.011771 5.071571 2.586671 8.968903 24 C 6.903662 9.155206 4.232015 3.504487 8.096266 25 C 6.044641 8.250966 2.853480 4.823189 7.310203 26 C 3.645817 4.174785 4.402331 11.305118 4.278643 27 C 4.017628 4.533492 5.155333 11.506277 4.478401 28 C 4.990192 4.963060 6.497773 12.827539 5.146879 29 C 5.591440 5.095407 7.168600 13.894734 5.616609 30 C 5.327711 4.770033 6.651750 13.736765 5.453389 31 C 4.407964 4.298811 5.331459 12.504470 4.807021 32 H 2.093553 2.143782 6.852022 10.832045 1.077280 33 H 3.225020 2.146238 6.094136 12.474613 3.138693 34 H 3.476741 5.394900 1.947762 8.136327 4.719926 35 H 5.064147 5.875749 3.314466 10.916634 6.009810 36 H 7.332247 8.967933 3.339771 7.699608 8.570674 37 H 7.535619 9.448531 4.067595 5.618960 8.768848 38 H 8.760440 10.839079 5.822375 3.477556 9.932641 39 H 7.104980 9.363523 4.867346 3.487948 8.230809 40 H 5.535932 7.720819 2.499379 5.636352 6.793838 41 H 3.952799 4.887669 4.905341 10.723788 4.527798 42 H 6.504875 5.783971 8.236579 14.899828 6.386121 43 H 6.088881 5.254813 7.408489 14.631365 6.122559 44 H 3.281203 3.902160 3.778754 10.656441 4.104745 45 H 2.609282 4.194700 2.693966 8.946701 3.807281 46 H 5.623490 7.065045 2.928417 9.539005 6.706012 47 H 6.653778 7.843886 3.445739 10.489420 7.719525 48 H 5.892666 6.796439 4.134553 11.234232 6.770312 11 12 13 14 15 11 C 0.000000 12 C 2.506086 0.000000 13 C 3.434839 1.547782 0.000000 14 C 4.698852 2.528462 1.559431 0.000000 15 C 5.863849 3.897039 2.549777 1.529140 0.000000 16 C 5.373103 2.896358 2.502047 1.499151 2.476357 17 C 7.072692 4.654615 4.771854 3.903106 4.678648 18 C 6.706894 4.269074 4.234846 3.655792 4.325523 19 C 10.721902 8.844039 8.879100 8.882590 9.194926 20 C 7.541694 5.247644 5.245510 4.912303 5.439255 21 C 8.506197 6.294775 6.492757 6.126517 6.729894 22 C 9.460552 7.370261 7.554269 7.318163 7.834417 23 C 9.556404 7.555530 7.582020 7.508808 7.871541 24 C 8.710366 6.711149 6.549154 6.561812 6.807266 25 C 7.669126 5.513553 5.296473 5.203808 5.505440 26 C 3.289654 2.529804 1.516567 2.514384 2.996195 27 C 4.004107 3.632191 2.524675 3.557465 3.569711 28 C 4.591096 4.769644 3.792387 4.697025 4.567744 29 C 4.623537 5.110114 4.333593 5.069641 5.065611 30 C 4.011282 4.393016 3.831943 4.400190 4.678737 31 C 3.295125 3.092066 2.547161 3.126521 3.685513 32 H 3.120848 4.450936 5.121650 6.635119 7.566839 33 H 1.077246 2.825210 3.693171 4.712015 5.890580 34 H 4.686687 2.632364 1.920401 2.483498 3.024156 35 H 4.642301 2.748249 2.156659 1.089905 2.154959 36 H 7.944298 5.597867 5.823007 4.936541 5.682916 37 H 8.664580 6.455465 6.788242 6.296968 7.014658 38 H 10.274638 8.233160 8.515754 8.249053 8.812628 39 H 9.027185 7.168143 6.886531 7.032003 7.141350 40 H 7.146433 5.025923 4.574949 4.573216 4.728153 41 H 4.497532 3.885685 2.720906 3.786788 3.669010 42 H 5.447931 6.157261 5.412875 6.112932 6.021127 43 H 4.480665 5.054096 4.676326 5.086571 5.424605 44 H 2.643614 1.086420 2.183763 2.668972 4.136755 45 H 3.274707 1.087406 2.156218 2.839695 4.211075 46 H 6.173866 4.176303 2.769861 2.157575 1.088329 47 H 6.754416 4.686837 3.498699 2.164381 1.088549 48 H 5.813182 4.234587 2.806463 2.165148 1.088418 16 17 18 19 20 16 C 0.000000 17 C 2.423757 0.000000 18 C 2.222615 1.367282 0.000000 19 C 7.716778 6.597520 5.684723 0.000000 20 C 3.586349 2.530460 1.466038 4.218761 0.000000 21 C 4.711201 3.018037 2.495805 3.709008 1.398417 22 C 5.962789 4.394132 3.763690 2.446942 2.416965 23 C 6.306062 5.194471 4.257279 1.427450 2.791312 24 C 5.523111 4.934742 3.753014 2.446912 2.417104 25 C 4.142696 3.757241 2.478577 3.709977 1.397788 26 C 3.833241 6.192419 5.717766 10.250301 6.727391 27 C 4.824761 7.182916 6.518799 10.513312 7.346685 28 C 6.068244 8.463152 7.863646 11.853395 8.722401 29 C 6.520241 8.912511 8.500904 12.882486 9.506568 30 C 5.827431 8.140570 7.908754 12.676656 9.042876 31 C 4.498889 6.788065 6.560174 11.425469 7.713210 32 H 7.045003 8.477574 7.697315 10.042753 7.990667 33 H 5.489826 7.217919 7.035451 11.446411 8.022639 34 H 2.463864 4.200787 3.187957 7.077612 3.786553 35 H 2.118157 4.260648 4.326673 9.775121 5.691031 36 H 3.478468 1.076101 2.206349 6.595071 2.932045 37 H 4.818353 2.724155 2.719637 4.572209 2.154456 38 H 6.848966 5.054118 4.634805 2.666621 3.396694 39 H 6.161257 5.871569 4.619324 2.666895 3.396827 40 H 3.759651 4.025693 2.675512 4.581820 2.143493 41 H 4.844305 7.093285 6.252997 9.772652 6.898392 42 H 7.577386 9.972408 9.572441 13.902195 10.573971 43 H 6.473253 8.693274 8.602704 13.554324 9.808425 44 H 3.062662 4.691647 4.621852 9.557003 5.764773 45 H 2.627107 3.930705 3.456426 7.867818 4.319377 46 H 2.744390 4.778937 4.141190 8.477548 5.016996 47 H 2.697521 4.519852 4.394783 9.383843 5.561605 48 H 3.426389 5.709520 5.374386 10.154000 6.476095 21 22 23 24 25 21 C 0.000000 22 C 1.381390 0.000000 23 C 2.404308 1.398273 0.000000 24 C 2.781990 2.420718 1.397295 0.000000 25 C 2.408571 2.782287 2.404580 1.382544 0.000000 26 C 7.998178 9.037495 8.991351 7.885686 6.676623 27 C 8.680819 9.592290 9.349073 8.127227 7.037630 28 C 10.058192 10.973244 10.710544 9.469213 8.400990 29 C 10.801257 11.813772 11.678849 10.496222 9.349884 30 C 10.267681 11.375478 11.402019 10.317226 9.087558 31 C 8.913390 10.041524 10.125001 9.090860 7.832703 32 H 8.882328 9.442802 9.184432 8.321290 7.688421 33 H 8.972725 10.022946 10.221771 9.401618 8.277751 34 H 5.121334 6.003087 5.831668 4.703979 3.519920 35 H 6.797316 8.060395 8.378233 7.515551 6.144050 36 H 2.915119 4.237331 5.263486 5.280711 4.285798 37 H 1.080760 2.127506 3.379403 3.862585 3.392247 38 H 2.140843 1.080126 2.150988 3.398512 3.862387 39 H 3.862172 3.398704 2.150102 1.080194 2.141912 40 H 3.385540 3.862033 3.384897 2.137637 1.079781 41 H 8.254387 9.053346 8.677711 7.400078 6.408731 42 H 11.875254 12.878490 12.716852 11.514253 10.388028 43 H 10.982993 12.141394 12.252432 11.216768 9.956696 44 H 6.710840 7.883873 8.227634 7.480529 6.235154 45 H 5.290868 6.344080 6.579315 5.829158 4.665538 46 H 6.370500 7.346353 7.216532 6.059942 4.838105 47 H 6.759052 7.903601 8.046019 7.077561 5.774677 48 H 7.784024 8.872379 8.855433 7.736781 6.465745 26 27 28 29 30 26 C 0.000000 27 C 1.390911 0.000000 28 C 2.398062 1.382281 0.000000 29 C 2.817064 2.425074 1.382052 0.000000 30 C 2.437581 2.783518 2.376650 1.388013 0.000000 31 C 1.390001 2.373367 2.710968 2.385904 1.380326 32 H 5.162943 5.153295 5.745313 6.314121 6.317521 33 H 3.378555 4.273413 4.703994 4.432296 3.564732 34 H 3.181850 3.589822 4.971185 5.853655 5.614673 35 H 2.713157 3.947513 4.886198 4.955671 4.039059 36 H 7.237517 8.252667 9.526720 9.942421 9.123154 37 H 8.299896 9.121467 10.482247 11.110346 10.453298 38 H 10.013299 10.615111 11.997297 12.806118 12.319765 39 H 8.108951 8.167488 9.459666 10.580436 10.542039 40 H 5.857926 6.098607 7.442185 8.444839 8.278254 41 H 2.141630 1.078153 2.141663 3.396337 3.861574 42 H 3.896391 3.396192 2.140358 1.079570 2.158412 43 H 3.400737 3.862805 3.371043 2.159287 1.079855 44 H 2.896932 4.191308 5.170477 5.234929 4.265872 45 H 3.445549 4.431572 5.669085 6.128999 5.459204 46 H 3.345656 3.602362 4.700097 5.459735 5.294968 47 H 3.990826 4.615326 5.521792 5.900806 5.427042 48 H 2.656337 3.047792 3.795451 4.196946 3.918034 31 32 33 34 35 31 C 0.000000 32 H 5.766750 0.000000 33 H 2.942681 4.150602 0.000000 34 H 4.416760 5.361789 5.230660 0.000000 35 H 2.801267 7.008538 4.408243 3.490195 0.000000 36 H 7.773465 9.325870 8.061736 5.236435 5.201728 37 H 9.079488 9.308448 9.030662 5.658932 6.817532 38 H 10.970804 10.243820 10.817861 7.027973 8.930920 39 H 9.389450 8.350572 9.783354 4.976190 8.045513 40 H 7.081429 7.188649 7.763503 2.714852 5.592752 41 H 3.358420 5.055858 4.963527 3.151694 4.425779 42 H 3.376722 7.003649 5.206547 6.902668 5.953523 43 H 2.129188 7.007577 3.809387 6.532510 4.527107 44 H 2.976002 5.150250 2.548608 3.535172 2.448966 45 H 4.138228 4.673337 3.711098 2.391168 3.240897 46 H 4.327951 7.434459 6.377684 2.571285 3.054593 47 H 4.481408 8.581269 6.692073 3.848909 2.511860 48 H 3.169250 7.608997 5.759055 3.670605 2.478016 36 37 38 39 40 36 H 0.000000 37 H 2.279995 0.000000 38 H 4.692725 2.452225 0.000000 39 H 6.293639 4.942740 4.289558 0.000000 40 H 4.756537 4.283809 4.942145 2.468114 0.000000 41 H 8.166322 8.806547 10.099699 7.336754 5.419331 42 H 10.997988 12.188539 13.875818 11.558949 9.463314 43 H 9.624198 11.084075 13.052385 11.494937 9.192415 44 H 5.556006 6.704650 8.682328 8.027769 5.828321 45 H 4.829835 5.459590 7.182997 6.366324 4.329614 46 H 5.794606 6.811589 8.369304 6.282488 3.958027 47 H 5.420679 6.951972 8.832477 7.487046 5.111680 48 H 6.712858 8.075204 9.862737 7.989940 5.619671 41 42 43 44 45 41 H 0.000000 42 H 4.276437 0.000000 43 H 4.940941 2.517883 0.000000 44 H 4.648522 6.244382 4.720819 0.000000 45 H 4.472043 7.186233 6.128202 1.767766 0.000000 46 H 3.376115 6.409899 6.154864 4.655731 4.335076 47 H 4.736054 6.803302 6.046865 4.771818 4.902164 48 H 3.342445 5.085433 4.665589 4.423204 4.774496 46 47 48 46 H 0.000000 47 H 1.769872 0.000000 48 H 1.768566 1.767166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2377412 0.0706027 0.0658430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3883330350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3485044616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.005278 0.001258 -0.002567 Rot= 1.000000 -0.000099 0.000108 -0.000072 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2854 1483. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 1664. Error on total polarization charges = 0.00971 SCF Done: E(RPW6B95D3) = -1797.55778127 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000166815 -0.000185446 0.000092473 2 9 0.000550316 0.000354392 0.000214184 3 9 -0.000037326 0.000029289 0.000018520 4 8 0.000218344 0.000385242 -0.000633076 5 7 -0.000757883 -0.000568765 -0.000226651 6 7 -0.000132153 0.000846821 -0.000398712 7 7 0.000056318 -0.000481055 0.000284811 8 7 -0.000219705 -0.000336518 0.000323261 9 7 0.000240492 -0.000085071 -0.000115428 10 6 0.001328890 0.000152412 0.000129677 11 6 -0.000404803 -0.000148458 -0.000013094 12 6 -0.000089838 0.000157057 -0.000157991 13 6 0.000539857 -0.000377831 0.000126943 14 6 -0.000280815 0.000005677 0.000078065 15 6 -0.000063574 -0.000029760 -0.000069630 16 6 -0.000205776 0.000227666 -0.000035004 17 6 0.000066215 0.000048937 0.000178714 18 6 -0.000212922 0.000088902 0.000127460 19 6 -0.000549127 0.000184453 0.000222623 20 6 -0.000113377 0.000084321 -0.000055681 21 6 -0.000055988 -0.000040648 0.000255006 22 6 -0.000276225 0.000133108 0.000154301 23 6 0.000354044 -0.000122686 -0.000256293 24 6 -0.000002205 0.000050261 -0.000232360 25 6 0.000291282 -0.000092960 -0.000071345 26 6 -0.000017783 0.000291579 0.000073180 27 6 0.000162318 0.000122642 0.000043426 28 6 0.000140593 -0.000117647 -0.000214704 29 6 -0.000097767 0.000122698 0.000073554 30 6 0.000022201 0.000026683 -0.000063098 31 6 -0.000150074 -0.000002702 0.000114031 32 1 0.000123681 0.000032245 0.000019132 33 1 -0.000243444 -0.000175648 -0.000080731 34 1 -0.000083517 -0.000180033 0.000174945 35 1 0.000032811 -0.000374868 0.000087511 36 1 -0.000051428 0.000012539 0.000031526 37 1 0.000033603 -0.000078203 0.000065277 38 1 -0.000082749 0.000030524 0.000019283 39 1 0.000031786 -0.000007569 -0.000094475 40 1 0.000065109 -0.000061012 0.000001583 41 1 -0.000075628 0.000016088 -0.000009730 42 1 0.000007137 0.000003504 -0.000033236 43 1 0.000004710 -0.000007555 -0.000002005 44 1 -0.000183422 -0.000082138 -0.000152391 45 1 -0.000124790 0.000065030 0.000023824 46 1 0.000046529 0.000034797 0.000036420 47 1 0.000069049 0.000080532 0.000006565 48 1 -0.000039780 -0.000030828 -0.000060663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328890 RMS 0.000238264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950204 RMS 0.000257513 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.66D-05 DEPred=-2.66D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 6.55D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00371 0.00431 0.00785 0.00978 Eigenvalues --- 0.01149 0.01244 0.01388 0.01556 0.01723 Eigenvalues --- 0.01738 0.01761 0.01846 0.01858 0.02014 Eigenvalues --- 0.02112 0.02124 0.02135 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02396 0.02488 Eigenvalues --- 0.02542 0.02580 0.03452 0.04469 0.04923 Eigenvalues --- 0.05066 0.05427 0.05522 0.05633 0.05690 Eigenvalues --- 0.05949 0.07088 0.08105 0.09635 0.12786 Eigenvalues --- 0.15637 0.15800 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.16072 0.17129 Eigenvalues --- 0.18854 0.19280 0.21237 0.21975 0.22321 Eigenvalues --- 0.22409 0.22794 0.23074 0.23504 0.23538 Eigenvalues --- 0.23759 0.24183 0.24576 0.24943 0.24971 Eigenvalues --- 0.24997 0.24999 0.25000 0.25114 0.25981 Eigenvalues --- 0.26491 0.27874 0.29511 0.29992 0.30793 Eigenvalues --- 0.31053 0.33438 0.34033 0.34829 0.34945 Eigenvalues --- 0.34991 0.35054 0.35148 0.35305 0.35829 Eigenvalues --- 0.35949 0.35966 0.35994 0.36005 0.36038 Eigenvalues --- 0.36213 0.36242 0.36353 0.36473 0.36739 Eigenvalues --- 0.38664 0.39793 0.41208 0.42172 0.42913 Eigenvalues --- 0.43521 0.44003 0.44899 0.45934 0.46082 Eigenvalues --- 0.47253 0.47303 0.47457 0.47838 0.47931 Eigenvalues --- 0.48385 0.48872 0.48944 0.49988 0.52835 Eigenvalues --- 0.52893 0.53628 0.54514 0.56615 0.59723 Eigenvalues --- 0.63804 0.64767 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.05083097D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38584 0.03867 0.31554 0.00000 0.25994 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02453894 RMS(Int)= 0.00015004 Iteration 2 RMS(Cart)= 0.00026175 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27201 0.00009 0.00140 -0.00272 -0.00133 3.27069 R2 3.23595 -0.00007 -0.00055 0.00069 0.00013 3.23609 R3 2.56284 -0.00017 -0.00057 0.00062 0.00005 2.56289 R4 2.53932 -0.00005 0.00015 0.00022 0.00037 2.53968 R5 2.65475 -0.00010 0.00002 0.00037 0.00039 2.65513 R6 1.83735 0.00025 -0.00027 0.00098 0.00071 1.83807 R7 2.54803 0.00050 0.00093 -0.00101 -0.00008 2.54795 R8 2.53780 -0.00037 -0.00065 0.00034 -0.00031 2.53749 R9 2.72524 -0.00021 0.00040 -0.00039 0.00001 2.72525 R10 2.49226 0.00010 -0.00014 0.00043 0.00029 2.49255 R11 2.56241 0.00004 0.00056 -0.00104 -0.00048 2.56193 R12 2.49068 0.00058 0.00103 -0.00073 0.00030 2.49097 R13 2.45915 0.00019 -0.00021 0.00059 0.00039 2.45954 R14 2.60045 0.00017 0.00038 -0.00050 -0.00012 2.60033 R15 2.19064 0.00012 0.00033 -0.00047 -0.00014 2.19050 R16 2.03576 0.00012 0.00030 -0.00027 0.00003 2.03579 R17 2.03570 0.00018 0.00003 0.00010 0.00013 2.03583 R18 2.92488 -0.00052 -0.00009 -0.00056 -0.00066 2.92423 R19 2.05304 0.00013 -0.00035 0.00057 0.00022 2.05325 R20 2.05490 -0.00002 -0.00043 0.00062 0.00019 2.05509 R21 2.94690 0.00091 0.00164 -0.00171 -0.00007 2.94683 R22 2.86590 0.00011 0.00109 -0.00164 -0.00055 2.86534 R23 2.88966 0.00002 -0.00010 0.00017 0.00007 2.88973 R24 2.83298 0.00069 0.00069 -0.00034 0.00035 2.83334 R25 2.05962 -0.00027 -0.00054 0.00063 0.00008 2.05971 R26 2.05664 0.00003 0.00002 0.00002 0.00004 2.05668 R27 2.05706 -0.00010 -0.00045 0.00061 0.00016 2.05722 R28 2.05681 0.00005 0.00025 -0.00036 -0.00011 2.05670 R29 2.58379 -0.00017 -0.00020 0.00027 0.00006 2.58385 R30 2.03354 0.00005 0.00024 -0.00033 -0.00009 2.03345 R31 2.77041 -0.00009 -0.00035 0.00049 0.00013 2.77054 R32 2.69749 -0.00018 -0.00081 0.00114 0.00033 2.69782 R33 2.64263 0.00022 0.00065 -0.00084 -0.00018 2.64244 R34 2.64144 0.00031 0.00101 -0.00136 -0.00035 2.64109 R35 2.61045 -0.00023 -0.00035 0.00040 0.00005 2.61050 R36 2.04234 -0.00003 -0.00015 0.00016 0.00001 2.04235 R37 2.64235 0.00031 0.00101 -0.00139 -0.00038 2.64197 R38 2.04114 0.00003 0.00005 -0.00007 -0.00002 2.04112 R39 2.64050 0.00019 0.00069 -0.00096 -0.00027 2.64023 R40 2.61263 -0.00022 -0.00053 0.00071 0.00019 2.61281 R41 2.04127 0.00006 0.00016 -0.00021 -0.00005 2.04122 R42 2.04049 0.00001 -0.00002 0.00002 -0.00000 2.04049 R43 2.62844 0.00012 0.00067 -0.00098 -0.00031 2.62813 R44 2.62672 -0.00015 -0.00022 0.00038 0.00015 2.62688 R45 2.61213 0.00019 0.00028 -0.00036 -0.00008 2.61206 R46 2.03741 -0.00006 -0.00005 -0.00000 -0.00005 2.03736 R47 2.61170 0.00013 0.00051 -0.00086 -0.00035 2.61135 R48 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Maximum Force 0.000950 0.000002 NO RMS Force 0.000258 0.000001 NO Maximum Displacement 0.142243 0.000006 NO RMS Displacement 0.024541 0.000004 NO Predicted change in Energy=-4.179998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902627 8.098022 6.704347 2 9 0 -1.690878 11.038608 3.035003 3 9 0 2.323956 9.162573 -0.069648 4 8 0 1.181783 8.320654 4.495878 5 7 0 1.072664 11.295612 4.979666 6 7 0 2.359305 11.089919 5.326362 7 7 0 2.137025 13.039262 4.202268 8 7 0 -0.478709 7.327470 6.512665 9 7 0 3.569701 3.998040 12.028212 10 6 0 2.951906 12.163098 4.839665 11 6 0 0.961112 12.453126 4.308263 12 6 0 0.047018 10.316517 5.242711 13 6 0 0.066321 9.136380 4.241982 14 6 0 -1.253690 8.320739 4.396956 15 6 0 -1.256163 7.089420 3.490185 16 6 0 -1.425805 7.896332 5.824635 17 6 0 -2.170581 7.368910 8.070009 18 6 0 -0.876091 7.025144 7.794915 19 6 0 2.817539 4.512189 11.311579 20 6 0 0.069820 6.381486 8.711664 21 6 0 -0.194965 6.292994 10.081832 22 6 0 0.699388 5.679005 10.937091 23 6 0 1.887751 5.143659 10.431323 24 6 0 2.165818 5.230631 9.064887 25 6 0 1.261800 5.844396 8.217690 26 6 0 0.196017 9.630742 2.814442 27 6 0 1.223924 9.169421 1.999114 28 6 0 1.321778 9.624339 0.697552 29 6 0 0.430652 10.530915 0.155728 30 6 0 -0.596528 11.002082 0.961932 31 6 0 -0.691666 10.546374 2.261297 32 1 0 4.011167 12.321547 4.955543 33 1 0 0.019119 12.818598 3.934517 34 1 0 0.996440 7.854990 5.329472 35 1 0 -2.080414 8.976716 4.124537 36 1 0 -2.728177 7.221360 8.978419 37 1 0 -1.100700 6.720050 10.488429 38 1 0 0.489054 5.617385 11.994736 39 1 0 3.084266 4.816298 8.675600 40 1 0 1.470415 5.907025 7.160106 41 1 0 1.939154 8.462343 2.387494 42 1 0 0.542754 10.861094 -0.865934 43 1 0 -1.318682 11.717414 0.597346 44 1 0 -0.910043 10.830033 5.212835 45 1 0 0.204513 9.924256 6.244709 46 1 0 -0.402638 6.455889 3.723929 47 1 0 -2.169159 6.513989 3.633162 48 1 0 -1.193998 7.385968 2.444852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855869 0.000000 3 F 8.621916 5.410846 0.000000 4 O 4.648581 4.215876 4.780943 0.000000 5 N 5.385354 3.388942 5.622380 3.016013 0.000000 6 N 6.207915 4.653702 5.729994 3.121712 1.348315 7 N 7.488280 4.474144 5.771735 4.823272 2.185756 8 N 2.550661 5.228387 7.385756 2.794831 4.528023 9 N 9.329760 12.574621 13.212967 9.006842 10.448529 10 C 7.367322 5.106538 5.787817 4.244514 2.074532 11 C 6.295762 3.264216 5.643686 4.142610 1.342783 12 C 3.969698 2.900978 5.893827 2.414316 1.442140 13 C 3.994506 2.857099 4.867007 1.405037 2.493829 14 C 2.844758 3.071296 5.784357 2.437481 3.821170 15 C 3.749527 3.999031 5.457804 2.910487 5.033293 16 C 1.730772 4.210250 7.099764 2.957222 4.302491 17 C 1.712463 6.248847 9.469536 4.991851 5.957167 18 C 2.539144 6.279214 8.755584 4.098394 5.473588 19 C 8.173438 11.463930 12.304554 7.977085 9.442062 20 C 3.976337 7.550717 9.482986 4.771759 6.251571 21 C 4.690092 8.626495 10.845829 6.099977 7.257077 22 C 6.061541 9.842851 11.658592 6.978555 8.196128 23 C 6.750284 10.112495 11.252215 6.769135 8.260234 24 C 6.283567 9.217711 9.946100 5.602893 7.393782 25 C 4.971065 7.909386 8.989909 4.471034 6.343211 26 C 5.204055 2.364552 3.614593 2.348466 2.868536 27 C 6.349451 3.614277 2.343052 2.637425 3.664322 28 C 7.500455 4.066931 1.343943 4.018268 4.603446 29 C 7.740421 3.612321 2.346860 4.928119 4.926187 30 C 6.835714 2.344474 3.602384 4.779249 4.360568 31 C 5.533847 1.356222 4.054896 3.668377 3.326221 32 H 8.288366 6.152050 6.170765 4.921772 3.112543 33 H 6.204224 2.627086 5.891700 4.679574 2.126448 34 H 4.141505 4.756226 5.711618 0.972663 3.459198 35 H 2.846674 2.364365 6.084752 3.348170 4.006298 36 H 2.443435 7.139437 10.543238 6.048918 6.858275 37 H 4.411919 8.634339 11.365174 6.609260 7.483698 38 H 6.756129 10.696662 12.707659 8.001276 9.044008 39 H 7.106225 9.661029 9.795282 5.776680 7.725800 40 H 4.912401 7.303656 7.974740 3.606525 5.826611 41 H 6.496983 4.498170 2.583785 2.244765 3.936696 42 H 8.764381 4.498659 2.586836 5.967514 5.885631 43 H 7.273536 2.557631 4.498989 5.743592 5.010107 44 H 3.695792 2.322964 6.414344 3.344660 2.049941 45 H 3.633279 3.890566 6.703977 2.566126 2.057823 46 H 4.222491 4.809937 5.399230 2.565861 5.213090 47 H 3.532607 4.588978 6.396396 3.903477 5.931813 48 H 4.644322 3.733222 4.674937 3.274856 5.181540 6 7 8 9 10 6 N 0.000000 7 N 2.261180 0.000000 8 N 4.859800 6.693621 0.000000 9 N 9.832324 12.043324 7.608941 0.000000 10 C 1.319001 1.355717 6.160466 10.896102 0.000000 11 C 2.202227 1.318166 5.762363 11.742693 2.080809 12 C 2.439634 3.586640 3.289920 9.918441 3.465643 13 C 3.201557 4.418357 2.953847 9.965018 4.224316 14 C 4.646061 5.813717 2.462399 10.009341 5.713734 15 C 5.696239 6.886320 3.129935 10.283166 6.728384 16 C 4.977382 6.463402 1.301531 8.867702 6.191916 17 C 6.472508 8.103565 2.299884 7.744738 7.723939 18 C 5.751863 7.625981 1.376037 6.844650 7.055894 19 C 8.905017 11.122786 6.466887 1.159163 10.021983 20 C 6.234689 8.302648 2.455884 5.378613 7.531656 21 C 7.221446 9.247680 3.726876 4.819535 8.475921 22 C 7.969541 10.079584 4.866301 3.500698 9.181280 23 C 7.851178 10.060010 5.071986 2.586784 9.037234 24 C 6.953075 9.198946 4.231323 3.503065 8.156564 25 C 6.089319 8.285875 2.852365 4.822397 7.361624 26 C 3.621982 4.160718 4.408761 11.313825 4.255500 27 C 4.005993 4.545691 5.163708 11.525131 4.474009 28 C 4.964904 4.960782 6.506374 12.848823 5.124423 29 C 5.546859 5.057470 7.176326 13.909995 5.564172 30 C 5.271898 4.703424 6.657875 13.743239 5.382951 31 C 4.358725 4.240677 5.336743 12.507300 4.747356 32 H 2.093576 2.143582 6.893795 10.931527 1.077296 33 H 3.225218 2.146138 6.086639 12.486664 3.138505 34 H 3.510295 5.426619 1.963234 8.146831 4.756422 35 H 5.061730 5.856373 3.314910 10.916917 5.999057 36 H 7.361096 8.962689 3.339357 7.704174 8.591473 37 H 7.596994 9.483202 4.069708 5.620757 8.829435 38 H 8.826873 10.886810 5.823578 3.480486 10.005351 39 H 7.148516 9.408778 4.866114 3.484996 8.288992 40 H 5.569122 7.749966 2.497184 5.634685 6.835035 41 H 3.964546 4.927549 4.914370 10.748587 4.553503 42 H 6.457302 5.742194 8.244612 14.917202 6.328751 43 H 6.023697 5.165719 7.414051 14.633855 6.036044 44 H 3.281625 3.896994 3.760792 10.639248 4.102557 45 H 2.616344 4.196359 2.698497 8.938312 3.812444 46 H 5.627641 7.072446 2.922754 9.527938 6.713424 47 H 6.656804 7.838768 3.436701 10.475752 7.719675 48 H 5.886282 6.792934 4.130638 11.225492 6.763477 11 12 13 14 15 11 C 0.000000 12 C 2.504767 0.000000 13 C 3.435964 1.547435 0.000000 14 C 4.689332 2.527899 1.559396 0.000000 15 C 5.861305 3.896638 2.550335 1.529178 0.000000 16 C 5.362941 2.892256 2.503787 1.499338 2.475791 17 C 7.057442 4.647553 4.772994 3.903587 4.678575 18 C 6.707834 4.266030 4.238960 3.656128 4.321954 19 C 10.749476 8.842916 8.884343 8.882116 9.187566 20 C 7.553089 5.245820 5.250477 4.912137 5.433530 21 C 8.521610 6.297967 6.500535 6.127844 6.723857 22 C 9.481486 7.372792 7.561659 7.318923 7.827506 23 C 9.580127 7.554367 7.587316 7.508401 7.864450 24 C 8.731622 6.705563 6.551578 6.559831 6.800173 25 C 7.684358 5.506911 5.298357 5.201728 5.499048 26 C 3.283706 2.527643 1.516274 2.514381 3.003960 27 C 4.022929 3.636188 2.524202 3.550842 3.563780 28 C 4.601017 4.771017 3.791737 4.692334 4.568413 29 C 4.606499 5.105932 4.333006 5.070493 5.080141 30 C 3.966069 4.382833 3.831311 4.406909 4.704902 31 C 3.249222 3.080149 2.546712 3.135341 3.712055 32 H 3.120756 4.451638 5.120182 6.636053 7.567508 33 H 1.077315 2.823572 3.695334 4.697300 5.886192 34 H 4.710305 2.639705 1.920863 2.479837 3.007207 35 H 4.622776 2.751608 2.155865 1.089949 2.154920 36 H 7.924177 5.589027 5.823259 4.936856 5.683744 37 H 8.678345 6.462924 6.798432 6.300132 7.009709 38 H 10.297188 8.238148 8.524507 8.250549 8.805683 39 H 9.050004 7.159750 6.886804 7.028924 7.134069 40 H 7.158480 5.014587 4.573364 4.569657 4.722352 41 H 4.535666 3.894920 2.720470 3.775214 3.648410 42 H 5.429724 6.152875 5.412249 6.113806 6.036340 43 H 4.416971 5.040542 4.675825 5.096926 5.458090 44 H 2.637026 1.086535 2.182728 2.660885 4.132736 45 H 3.273752 1.087508 2.156562 2.848125 4.213938 46 H 6.178035 4.172929 2.770078 2.157526 1.088348 47 H 6.747422 4.686290 3.499281 2.164673 1.088635 48 H 5.813166 4.237483 2.807494 2.165195 1.088359 16 17 18 19 20 16 C 0.000000 17 C 2.423751 0.000000 18 C 2.223321 1.367317 0.000000 19 C 7.717833 6.599240 5.685488 0.000000 20 C 3.587003 2.531032 1.466108 4.219454 0.000000 21 C 4.712684 3.017960 2.495990 3.709276 1.398321 22 C 5.964075 4.394617 3.763973 2.447093 2.417097 23 C 6.307015 5.195922 4.257871 1.427624 2.791831 24 C 5.523129 4.936231 3.753175 2.447146 2.417115 25 C 4.142509 3.758616 2.478605 3.710424 1.397603 26 C 3.834025 6.191741 5.722208 10.260278 6.734302 27 C 4.824565 7.184725 6.526813 10.533348 7.359542 28 C 6.068130 8.463844 7.871404 11.875561 8.735531 29 C 6.521040 8.910698 8.506185 12.898655 9.515882 30 C 5.829173 8.136482 7.910995 12.684233 9.047225 31 C 4.501007 6.784144 6.561554 11.429502 7.715788 32 H 7.063888 8.511316 7.745915 10.139527 8.057728 33 H 5.467089 7.183048 7.019130 11.456380 8.016241 34 H 2.472684 4.216258 3.205218 7.090580 3.803822 35 H 2.118035 4.261445 4.327897 9.776273 5.692140 36 H 3.478234 1.076054 2.206672 6.598349 2.933484 37 H 4.820820 2.722943 2.720027 4.572179 2.154445 38 H 6.850579 5.054204 4.635074 2.666459 3.396788 39 H 6.160792 5.873328 4.619420 2.666835 3.396763 40 H 3.758845 4.027640 2.675680 4.582034 2.143388 41 H 4.843269 7.097640 6.263493 9.798703 6.915165 42 H 7.578176 9.970387 9.577992 13.920312 10.583995 43 H 6.475854 8.687687 8.603387 13.557963 9.810311 44 H 3.040874 4.661734 4.598420 9.539638 5.743823 45 H 2.635693 3.937332 3.460591 7.860760 4.319170 46 H 2.744943 4.779920 4.137769 8.468763 5.010614 47 H 2.695552 4.518463 4.387880 9.371897 5.551735 48 H 3.425951 5.709326 5.371632 10.147408 6.471410 21 22 23 24 25 21 C 0.000000 22 C 1.381419 0.000000 23 C 2.404335 1.398072 0.000000 24 C 2.781383 2.420042 1.397152 0.000000 25 C 2.407993 2.781870 2.404791 1.382642 0.000000 26 C 8.006772 9.046935 9.000709 7.893615 6.683368 27 C 8.695827 9.609660 9.367474 8.144100 7.051802 28 C 10.072889 10.990960 10.730476 9.488381 8.416891 29 C 10.811055 11.825863 11.693311 10.510800 9.362131 30 C 10.271774 11.380612 11.408862 10.324634 9.094016 31 C 8.916206 10.044686 10.128773 9.094568 7.836022 32 H 8.961798 9.532583 9.274434 8.400780 7.755908 33 H 8.967654 10.023602 10.227657 9.407777 8.278244 34 H 5.142393 6.022336 5.845907 4.712540 3.529123 35 H 6.800488 8.063069 8.379392 7.514699 6.142941 36 H 2.914883 4.238331 5.266362 5.284096 4.288899 37 H 1.080765 2.127296 3.379218 3.861992 3.391818 38 H 2.140918 1.080116 2.150589 3.397813 3.861962 39 H 3.861538 3.397977 2.149738 1.080168 2.141973 40 H 3.385107 3.861617 3.384931 2.137588 1.079781 41 H 8.274260 9.076320 8.701694 7.421786 6.426791 42 H 11.885511 12.891469 12.732875 11.530727 10.401756 43 H 10.983740 12.142705 12.255715 11.221378 9.960967 44 H 6.693518 7.867049 8.209453 7.460062 6.213102 45 H 5.298033 6.347086 6.573822 5.816376 4.653576 46 H 6.363379 7.338099 7.208117 6.051781 4.830959 47 H 6.747713 7.891333 8.034383 7.067013 5.765217 48 H 7.779211 8.866609 8.849229 7.730375 6.460112 26 27 28 29 30 26 C 0.000000 27 C 1.390744 0.000000 28 C 2.397624 1.382241 0.000000 29 C 2.816758 2.425081 1.381868 0.000000 30 C 2.437312 2.783602 2.376546 1.388187 0.000000 31 C 1.390083 2.373652 2.710979 2.386055 1.380243 32 H 5.136157 5.142479 5.712988 6.250174 6.238651 33 H 3.383532 4.302770 4.730556 4.436451 3.537657 34 H 3.181093 3.587585 4.969017 5.852206 5.614013 35 H 2.706703 3.933600 4.872223 4.946962 4.038081 36 H 7.235375 8.253771 9.526238 9.938371 9.116021 37 H 8.309253 9.136288 10.495931 11.119012 10.456774 38 H 10.023508 10.633412 12.015635 12.818280 12.324618 39 H 8.116282 8.184499 9.480131 10.596544 10.550490 40 H 5.863016 6.110632 7.456884 8.457114 8.285482 41 H 2.141487 1.078124 2.141797 3.396373 3.861629 42 H 3.896044 3.396212 2.140311 1.079527 2.158457 43 H 3.400592 3.862909 3.370910 2.159393 1.079875 44 H 2.900683 4.199935 5.179046 5.240351 4.265920 45 H 3.442812 4.431032 5.666497 6.123305 5.450790 46 H 3.356374 3.603324 4.708678 5.480170 5.322978 47 H 3.997313 4.608084 5.520754 5.915003 5.454504 48 H 2.666037 3.037389 3.793744 4.215480 3.953771 31 32 33 34 35 31 C 0.000000 32 H 5.703230 0.000000 33 H 2.909962 4.150422 0.000000 34 H 4.416667 5.401715 5.247710 0.000000 35 H 2.804303 6.998987 4.382260 3.489580 0.000000 36 H 7.766777 9.360245 8.019829 5.252529 5.202022 37 H 9.082608 9.387266 9.022197 5.683389 6.822866 38 H 10.974009 10.339308 10.818755 7.049118 8.934612 39 H 9.393334 8.427736 9.793355 4.978880 8.043331 40 H 7.084948 7.243038 7.764053 2.714856 5.589818 41 H 3.358619 5.077555 5.005674 3.148464 4.408948 42 H 3.376747 6.931985 5.210599 6.901127 5.944468 43 H 2.129135 6.911306 3.760189 6.532313 4.531306 44 H 2.973168 5.148701 2.540046 3.535415 2.447232 45 H 4.130101 4.679697 3.707907 2.397220 3.257891 46 H 4.353723 7.443419 6.380148 2.548072 3.054503 47 H 4.508340 8.583288 6.680380 3.833636 2.512837 48 H 3.205339 7.599819 5.762311 3.652264 2.477409 36 37 38 39 40 36 H 0.000000 37 H 2.275988 0.000000 38 H 4.692705 2.451968 0.000000 39 H 6.297659 4.942121 4.288768 0.000000 40 H 4.760453 4.283617 4.941721 2.467979 0.000000 41 H 8.170942 8.826179 10.124015 7.358343 5.433893 42 H 10.993541 12.197162 13.888708 11.577553 9.477377 43 H 9.614757 11.083983 13.052921 11.500849 9.198342 44 H 5.523382 6.690306 8.667373 8.006888 5.804692 45 H 4.835234 5.475370 7.189778 6.347711 4.310290 46 H 5.796873 6.805551 8.360888 6.274217 3.951821 47 H 5.420760 6.941091 8.819632 7.477086 5.104335 48 H 6.713292 8.071634 9.857020 7.983043 5.614267 41 42 43 44 45 41 H 0.000000 42 H 4.276533 0.000000 43 H 4.941013 2.517820 0.000000 44 H 4.659016 6.250042 4.717750 0.000000 45 H 4.474849 7.180064 6.117863 1.768455 0.000000 46 H 3.360938 6.431675 6.188562 4.648380 4.330419 47 H 4.714446 6.818626 6.084005 4.765394 4.907588 48 H 3.313384 5.104324 4.710652 4.427635 4.778876 46 47 48 46 H 0.000000 47 H 1.769805 0.000000 48 H 1.768428 1.767305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389783 0.0703007 0.0657566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6981047345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6582497456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.026537 0.001727 0.002201 Rot= 1.000000 0.000097 -0.000281 0.000624 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2775 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3335 2866. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55781028 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000061347 0.000067888 0.000315879 2 9 -0.000023834 -0.000127973 0.000009791 3 9 -0.000128757 0.000082309 0.000099342 4 8 -0.000168007 -0.000244307 0.000116265 5 7 -0.000824032 -0.000497968 0.000017887 6 7 -0.000139147 0.000830279 -0.000400659 7 7 -0.000035248 -0.000481045 0.000273784 8 7 0.000218426 -0.000070572 -0.000198550 9 7 0.000268849 -0.000076083 0.000120746 10 6 0.001454017 -0.000007167 0.000203074 11 6 -0.000310621 0.000210235 -0.000177330 12 6 -0.000193756 0.000388946 0.000046001 13 6 0.000528550 -0.000293405 0.000207062 14 6 -0.000510706 -0.000114807 -0.000023995 15 6 -0.000016226 0.000035695 -0.000093059 16 6 0.000359197 -0.000182385 0.000123903 17 6 -0.000078958 -0.000029198 0.000128768 18 6 -0.000257081 0.000223062 -0.000100776 19 6 -0.000578823 0.000148167 -0.000257035 20 6 -0.000197541 0.000138356 -0.000057062 21 6 -0.000126852 -0.000010817 0.000404906 22 6 -0.000414556 0.000196804 0.000236878 23 6 0.000355918 -0.000090090 -0.000077481 24 6 0.000089534 0.000024381 -0.000358163 25 6 0.000473225 -0.000209079 -0.000108629 26 6 -0.000039138 0.000331875 0.000079761 27 6 0.000009754 0.000028407 -0.000072792 28 6 0.000372257 -0.000264285 -0.000379260 29 6 -0.000252403 0.000237009 0.000187460 30 6 0.000016002 0.000100047 -0.000114500 31 6 0.000081495 -0.000305071 -0.000151587 32 1 0.000125734 0.000025344 0.000013998 33 1 -0.000011807 -0.000128503 0.000148204 34 1 0.000033067 0.000312994 -0.000120021 35 1 0.000014889 -0.000146040 0.000020958 36 1 -0.000064436 -0.000021235 0.000050670 37 1 0.000046021 -0.000089500 0.000075754 38 1 -0.000127823 0.000050338 0.000024805 39 1 0.000044525 -0.000006995 -0.000138570 40 1 0.000066895 -0.000053739 0.000033597 41 1 -0.000053641 0.000001445 -0.000010525 42 1 0.000010507 -0.000006708 -0.000058026 43 1 0.000011429 -0.000015622 -0.000011270 44 1 -0.000000661 -0.000194337 0.000145391 45 1 -0.000059649 0.000079532 -0.000080126 46 1 -0.000006554 0.000001301 0.000023940 47 1 0.000109405 0.000156598 -0.000000467 48 1 -0.000008093 -0.000004080 -0.000118946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454017 RMS 0.000246508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977721 RMS 0.000176320 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.90D-05 DEPred=-4.18D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 2.1213D-01 2.5969D-01 Trust test= 6.94D-01 RLast= 8.66D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00293 0.00312 0.00387 0.00781 0.01025 Eigenvalues --- 0.01125 0.01243 0.01392 0.01644 0.01731 Eigenvalues --- 0.01748 0.01811 0.01846 0.01975 0.02006 Eigenvalues --- 0.02118 0.02124 0.02166 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02230 0.02256 0.02261 Eigenvalues --- 0.02263 0.02268 0.02282 0.02297 0.02301 Eigenvalues --- 0.02312 0.02317 0.02334 0.02398 0.02499 Eigenvalues --- 0.02548 0.02585 0.03541 0.04518 0.04980 Eigenvalues --- 0.05233 0.05473 0.05518 0.05633 0.05695 Eigenvalues --- 0.05949 0.07079 0.08133 0.09616 0.12839 Eigenvalues --- 0.15772 0.15841 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16058 0.16173 0.17518 Eigenvalues --- 0.18862 0.19277 0.21224 0.21985 0.22253 Eigenvalues --- 0.22445 0.22914 0.23471 0.23530 0.23737 Eigenvalues --- 0.23880 0.24521 0.24586 0.24946 0.24996 Eigenvalues --- 0.24998 0.25000 0.25108 0.25858 0.26011 Eigenvalues --- 0.26603 0.29348 0.29534 0.30186 0.30776 Eigenvalues --- 0.31157 0.33434 0.34684 0.34883 0.34976 Eigenvalues --- 0.35045 0.35105 0.35263 0.35713 0.35837 Eigenvalues --- 0.35950 0.35993 0.36002 0.36014 0.36064 Eigenvalues --- 0.36219 0.36295 0.36402 0.36473 0.38074 Eigenvalues --- 0.38754 0.39555 0.41515 0.42174 0.42916 Eigenvalues --- 0.43629 0.44112 0.44830 0.46081 0.47046 Eigenvalues --- 0.47295 0.47426 0.47742 0.47837 0.48045 Eigenvalues --- 0.48402 0.48866 0.49851 0.51277 0.52767 Eigenvalues --- 0.53140 0.53833 0.54930 0.56493 0.60550 Eigenvalues --- 0.64337 0.68085 1.28678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.58339149D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59673 0.20901 0.23084 -0.03707 -0.00807 RFO-DIIS coefs: -0.04177 0.05032 Iteration 1 RMS(Cart)= 0.00988906 RMS(Int)= 0.00002409 Iteration 2 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27069 0.00034 0.00078 0.00034 0.00111 3.27180 R2 3.23609 -0.00020 -0.00001 -0.00027 -0.00028 3.23581 R3 2.56289 -0.00002 0.00004 -0.00016 -0.00012 2.56277 R4 2.53968 -0.00018 -0.00034 0.00006 -0.00028 2.53940 R5 2.65513 -0.00015 -0.00034 0.00001 -0.00033 2.65481 R6 1.83807 -0.00026 -0.00043 -0.00004 -0.00047 1.83760 R7 2.54795 0.00058 -0.00008 0.00057 0.00050 2.54844 R8 2.53749 -0.00009 0.00032 -0.00035 -0.00003 2.53746 R9 2.72525 0.00012 -0.00019 0.00020 0.00001 2.72526 R10 2.49255 -0.00005 -0.00018 0.00002 -0.00016 2.49239 R11 2.56193 0.00012 0.00028 0.00009 0.00037 2.56230 R12 2.49097 0.00057 -0.00040 0.00067 0.00027 2.49124 R13 2.45954 -0.00013 -0.00019 -0.00005 -0.00024 2.45930 R14 2.60033 0.00014 0.00008 0.00013 0.00020 2.60054 R15 2.19050 0.00028 0.00005 0.00011 0.00016 2.19066 R16 2.03579 0.00012 -0.00006 0.00020 0.00014 2.03593 R17 2.03583 -0.00008 -0.00003 -0.00002 -0.00005 2.03578 R18 2.92423 0.00030 0.00034 -0.00000 0.00033 2.92456 R19 2.05325 -0.00009 -0.00002 -0.00015 -0.00017 2.05308 R20 2.05509 -0.00011 -0.00011 -0.00011 -0.00022 2.05487 R21 2.94683 0.00034 0.00045 0.00048 0.00092 2.94775 R22 2.86534 0.00042 0.00015 0.00062 0.00077 2.86611 R23 2.88973 -0.00003 -0.00002 -0.00005 -0.00007 2.88966 R24 2.83334 0.00021 0.00001 0.00028 0.00029 2.83363 R25 2.05971 -0.00011 -0.00007 -0.00017 -0.00024 2.05946 R26 2.05668 0.00000 -0.00004 0.00003 -0.00001 2.05667 R27 2.05722 -0.00018 -0.00007 -0.00021 -0.00028 2.05695 R28 2.05670 0.00011 0.00006 0.00012 0.00017 2.05688 R29 2.58385 -0.00003 -0.00008 -0.00003 -0.00011 2.58375 R30 2.03345 0.00008 0.00003 0.00010 0.00014 2.03358 R31 2.77054 -0.00013 -0.00005 -0.00017 -0.00022 2.77033 R32 2.69782 -0.00032 -0.00014 -0.00033 -0.00047 2.69735 R33 2.64244 0.00034 0.00006 0.00031 0.00037 2.64282 R34 2.64109 0.00049 0.00015 0.00045 0.00060 2.64169 R35 2.61050 -0.00030 -0.00003 -0.00023 -0.00026 2.61024 R36 2.04235 -0.00005 0.00001 -0.00007 -0.00006 2.04229 R37 2.64197 0.00051 0.00016 0.00047 0.00063 2.64260 R38 2.04112 0.00005 0.00001 0.00004 0.00006 2.04118 R39 2.64023 0.00029 0.00011 0.00028 0.00040 2.64063 R40 2.61281 -0.00032 -0.00009 -0.00027 -0.00036 2.61246 R41 2.04122 0.00009 0.00003 0.00009 0.00012 2.04134 R42 2.04049 -0.00002 0.00000 -0.00002 -0.00001 2.04048 R43 2.62813 0.00023 0.00012 0.00025 0.00037 2.62850 R44 2.62688 -0.00014 -0.00015 -0.00005 -0.00020 2.62667 R45 2.61206 0.00025 0.00005 0.00019 0.00025 2.61230 R46 2.03736 -0.00004 0.00004 -0.00006 -0.00003 2.03733 R47 2.61135 0.00021 0.00022 0.00015 0.00037 2.61172 R48 2.62329 -0.00014 -0.00018 -0.00011 -0.00029 2.62300 R49 2.04001 0.00005 0.00004 0.00006 0.00010 2.04011 R50 2.60828 0.00005 0.00006 0.00008 0.00014 2.60842 R51 2.04067 -0.00001 -0.00001 -0.00002 -0.00004 2.04063 A1 1.56177 0.00010 -0.00010 0.00023 0.00013 1.56189 A2 1.85619 -0.00020 0.00022 -0.00068 -0.00045 1.85574 A3 1.91702 -0.00052 0.00010 -0.00105 -0.00095 1.91607 A4 2.12727 0.00005 -0.00108 0.00073 -0.00035 2.12691 A5 2.23618 0.00047 0.00099 0.00034 0.00133 2.23751 A6 1.78209 0.00096 -0.00026 0.00210 0.00184 1.78393 A7 1.78342 0.00068 -0.00021 0.00155 0.00134 1.78476 A8 1.95895 -0.00023 -0.00022 -0.00037 -0.00059 1.95836 A9 2.01447 -0.00098 0.00032 -0.00233 -0.00201 2.01246 A10 2.11968 0.00050 -0.00010 0.00123 0.00112 2.12080 A11 2.14901 0.00048 -0.00021 0.00110 0.00088 2.14989 A12 1.92773 -0.00014 0.00006 -0.00027 -0.00021 1.92752 A13 2.13950 -0.00010 -0.00037 -0.00042 -0.00079 2.13871 A14 2.21590 0.00024 0.00031 0.00069 0.00099 2.21690 A15 1.97245 -0.00004 0.00010 -0.00058 -0.00048 1.97197 A16 1.87608 0.00022 0.00136 0.00078 0.00215 1.87823 A17 1.88593 -0.00010 -0.00129 0.00006 -0.00124 1.88470 A18 1.93226 -0.00001 0.00026 -0.00003 0.00023 1.93249 A19 1.89543 0.00000 -0.00016 0.00020 0.00004 1.89547 A20 1.90009 -0.00007 -0.00033 -0.00043 -0.00076 1.89933 A21 1.91326 -0.00011 0.00032 -0.00008 0.00023 1.91349 A22 1.92880 0.00005 -0.00017 0.00003 -0.00014 1.92866 A23 1.86660 0.00012 -0.00048 0.00078 0.00030 1.86690 A24 1.90083 0.00003 0.00028 -0.00036 -0.00008 1.90074 A25 1.94043 0.00009 0.00032 -0.00056 -0.00024 1.94019 A26 1.91400 -0.00017 -0.00027 0.00021 -0.00006 1.91393 A27 1.94293 -0.00016 -0.00036 -0.00030 -0.00065 1.94228 A28 1.91756 -0.00004 -0.00004 -0.00005 -0.00009 1.91747 A29 1.87803 0.00009 0.00028 0.00035 0.00063 1.87866 A30 1.91402 0.00022 0.00056 0.00051 0.00106 1.91509 A31 1.91259 -0.00005 -0.00012 -0.00035 -0.00046 1.91213 A32 1.89788 -0.00007 -0.00033 -0.00017 -0.00050 1.89737 A33 1.91782 -0.00001 -0.00002 0.00003 0.00001 1.91783 A34 1.92740 -0.00011 -0.00003 -0.00042 -0.00045 1.92695 A35 1.92842 0.00008 -0.00008 0.00028 0.00020 1.92861 A36 1.89844 0.00005 0.00017 0.00005 0.00022 1.89866 A37 1.89662 -0.00001 0.00004 0.00015 0.00019 1.89682 A38 1.89449 0.00000 -0.00008 -0.00009 -0.00017 1.89432 A39 1.98575 -0.00001 0.00005 -0.00004 0.00000 1.98576 A40 2.15190 -0.00011 -0.00116 -0.00006 -0.00123 2.15067 A41 2.14546 0.00011 0.00113 0.00011 0.00124 2.14670 A42 1.92977 -0.00020 -0.00008 -0.00039 -0.00047 1.92929 A43 2.10611 0.00008 0.00048 0.00011 0.00060 2.10670 A44 2.24716 0.00012 -0.00041 0.00027 -0.00013 2.24702 A45 1.98848 0.00034 0.00036 0.00057 0.00093 1.98941 A46 2.08611 -0.00019 -0.00000 -0.00031 -0.00031 2.08580 A47 2.20855 -0.00015 -0.00036 -0.00026 -0.00062 2.20793 A48 2.11568 -0.00008 -0.00012 -0.00020 -0.00031 2.11537 A49 2.09205 -0.00011 -0.00009 -0.00017 -0.00026 2.09179 A50 2.07545 0.00019 0.00021 0.00037 0.00057 2.07603 A51 2.10852 -0.00012 -0.00012 -0.00022 -0.00034 2.10818 A52 2.09708 0.00017 -0.00011 0.00038 0.00028 2.09736 A53 2.07747 -0.00005 0.00023 -0.00016 0.00006 2.07754 A54 2.09039 -0.00012 -0.00009 -0.00025 -0.00034 2.09005 A55 2.10078 -0.00007 0.00001 -0.00029 -0.00028 2.10050 A56 2.09199 0.00020 0.00008 0.00054 0.00062 2.09261 A57 2.09429 -0.00018 -0.00014 -0.00030 -0.00044 2.09384 A58 2.09549 -0.00009 -0.00005 -0.00025 -0.00030 2.09519 A59 2.09340 0.00027 0.00019 0.00055 0.00074 2.09415 A60 2.09067 -0.00018 -0.00011 -0.00039 -0.00050 2.09017 A61 2.09188 0.00020 0.00009 0.00053 0.00062 2.09250 A62 2.10063 -0.00003 0.00003 -0.00015 -0.00012 2.10051 A63 2.10791 -0.00004 -0.00008 -0.00006 -0.00014 2.10778 A64 2.08136 0.00011 -0.00011 0.00033 0.00022 2.08157 A65 2.09390 -0.00007 0.00018 -0.00027 -0.00008 2.09381 A66 2.10252 0.00039 0.00009 0.00064 0.00073 2.10325 A67 2.13503 -0.00022 0.00007 -0.00030 -0.00023 2.13480 A68 2.04563 -0.00018 -0.00017 -0.00034 -0.00051 2.04512 A69 2.08885 0.00006 0.00016 0.00017 0.00033 2.08918 A70 2.09057 -0.00005 -0.00008 -0.00005 -0.00012 2.09045 A71 2.10377 -0.00002 -0.00009 -0.00012 -0.00021 2.10356 A72 2.06832 0.00008 0.00015 0.00004 0.00019 2.06851 A73 2.07426 0.00005 0.00007 0.00005 0.00012 2.07438 A74 2.14061 -0.00013 -0.00022 -0.00009 -0.00032 2.14029 A75 2.06250 0.00004 0.00013 0.00002 0.00014 2.06264 A76 2.09991 -0.00004 -0.00023 0.00002 -0.00021 2.09970 A77 2.12076 -0.00000 0.00011 -0.00003 0.00007 2.12084 A78 2.07793 -0.00003 -0.00008 -0.00006 -0.00014 2.07779 A79 2.12185 -0.00000 0.00012 -0.00005 0.00007 2.12192 A80 2.08340 0.00003 -0.00004 0.00011 0.00007 2.08347 A81 2.07435 -0.00020 0.00000 -0.00028 -0.00028 2.07407 A82 2.05783 -0.00002 -0.00020 -0.00004 -0.00024 2.05760 A83 2.15084 0.00022 0.00018 0.00031 0.00050 2.15134 A84 3.13910 0.00018 0.00022 0.00327 0.00349 3.14259 A85 3.14400 -0.00014 -0.00095 -0.00154 -0.00249 3.14151 D1 0.00171 -0.00005 -0.00119 0.00022 -0.00097 0.00074 D2 3.13098 -0.00001 -0.00051 0.00074 0.00023 3.13121 D3 0.00436 0.00005 0.00118 -0.00013 0.00104 0.00540 D4 -3.11978 0.00003 0.00145 0.00004 0.00149 -3.11830 D5 1.24878 -0.00015 -0.00829 -0.00100 -0.00928 1.23950 D6 -0.84644 -0.00014 -0.00873 -0.00051 -0.00924 -0.85569 D7 -2.92888 -0.00004 -0.00802 -0.00125 -0.00927 -2.93815 D8 0.00725 -0.00004 -0.00019 -0.00033 -0.00052 0.00673 D9 3.07577 0.00001 -0.00013 -0.00006 -0.00019 3.07558 D10 -0.00891 0.00003 0.00009 0.00030 0.00039 -0.00852 D11 -3.14064 0.00006 0.00087 0.00064 0.00151 -3.13913 D12 -3.07162 -0.00000 0.00015 -0.00002 0.00013 -3.07148 D13 0.07984 0.00003 0.00093 0.00032 0.00125 0.08109 D14 -1.35355 0.00009 -0.00501 -0.00045 -0.00546 -1.35902 D15 2.79231 -0.00003 -0.00637 -0.00059 -0.00696 2.78536 D16 0.74426 -0.00001 -0.00602 -0.00053 -0.00655 0.73771 D17 1.70063 0.00010 -0.00501 -0.00017 -0.00519 1.69544 D18 -0.43669 -0.00002 -0.00637 -0.00031 -0.00668 -0.44337 D19 -2.48474 0.00001 -0.00603 -0.00025 -0.00627 -2.49102 D20 -0.00354 0.00004 0.00023 0.00029 0.00052 -0.00302 D21 3.13043 -0.00000 0.00017 -0.00017 0.00000 3.13044 D22 -0.00154 -0.00003 -0.00018 -0.00012 -0.00030 -0.00184 D23 -3.13536 0.00002 -0.00012 0.00034 0.00022 -3.13514 D24 0.00616 0.00000 0.00004 -0.00010 -0.00006 0.00610 D25 3.13736 -0.00003 -0.00078 -0.00047 -0.00125 3.13611 D26 -0.00731 0.00004 0.00086 -0.00024 0.00062 -0.00669 D27 -3.13664 0.00000 0.00019 -0.00075 -0.00056 -3.13720 D28 0.01088 0.00001 0.00008 0.00014 0.00022 0.01110 D29 -3.13909 -0.00002 -0.00065 -0.00010 -0.00075 -3.13984 D30 1.25558 -0.00015 -0.00902 0.00026 -0.00876 1.24681 D31 -2.91539 -0.00014 -0.00886 0.00002 -0.00884 -2.92424 D32 -0.80454 -0.00028 -0.00882 -0.00031 -0.00913 -0.81367 D33 -2.92198 0.00010 -0.00701 0.00084 -0.00617 -2.92815 D34 -0.80976 0.00011 -0.00685 0.00060 -0.00625 -0.81601 D35 1.30109 -0.00003 -0.00681 0.00027 -0.00654 1.29455 D36 -0.83679 0.00000 -0.00735 0.00042 -0.00694 -0.84373 D37 1.27542 0.00001 -0.00719 0.00018 -0.00702 1.26841 D38 -2.89691 -0.00012 -0.00715 -0.00015 -0.00730 -2.90421 D39 -0.97936 -0.00015 -0.00077 -0.00068 -0.00144 -0.98081 D40 1.14434 -0.00000 -0.00033 -0.00027 -0.00060 1.14375 D41 -3.07529 -0.00005 -0.00059 -0.00030 -0.00088 -3.07618 D42 -3.08204 -0.00006 -0.00123 -0.00036 -0.00159 -3.08363 D43 -0.95833 0.00009 -0.00079 0.00005 -0.00074 -0.95908 D44 1.10522 0.00005 -0.00105 0.00002 -0.00103 1.10418 D45 1.07417 -0.00008 -0.00162 0.00042 -0.00120 1.07297 D46 -3.08531 0.00007 -0.00118 0.00083 -0.00035 -3.08566 D47 -1.02176 0.00002 -0.00144 0.00080 -0.00064 -1.02240 D48 0.08923 -0.00006 -0.00392 0.00010 -0.00383 0.08540 D49 -3.05696 -0.00014 -0.00498 -0.00069 -0.00567 -3.06263 D50 2.17735 -0.00007 -0.00366 0.00016 -0.00350 2.17385 D51 -0.96884 -0.00016 -0.00472 -0.00063 -0.00534 -0.97418 D52 -2.00274 -0.00009 -0.00329 -0.00051 -0.00380 -2.00654 D53 1.13426 -0.00018 -0.00435 -0.00130 -0.00565 1.12861 D54 1.01568 0.00003 0.00075 0.00075 0.00150 1.01719 D55 3.10999 0.00001 0.00094 0.00057 0.00150 3.11149 D56 -1.07700 -0.00000 0.00076 0.00036 0.00113 -1.07587 D57 -1.11008 0.00003 0.00066 0.00067 0.00133 -1.10875 D58 0.98422 0.00002 0.00084 0.00048 0.00132 0.98555 D59 3.08042 -0.00000 0.00067 0.00028 0.00095 3.08137 D60 3.09106 0.00001 0.00080 0.00078 0.00158 3.09264 D61 -1.09782 -0.00000 0.00098 0.00059 0.00157 -1.09624 D62 0.99838 -0.00002 0.00081 0.00039 0.00120 0.99958 D63 2.30260 -0.00000 0.00289 -0.00046 0.00243 2.30503 D64 -0.85243 0.00004 0.00363 0.00010 0.00373 -0.84870 D65 -1.83970 -0.00008 0.00279 -0.00053 0.00225 -1.83745 D66 1.28846 -0.00004 0.00352 0.00003 0.00355 1.29201 D67 0.25136 -0.00006 0.00277 -0.00076 0.00202 0.25338 D68 -2.90367 -0.00002 0.00351 -0.00019 0.00332 -2.90035 D69 -0.00941 -0.00005 -0.00097 0.00003 -0.00094 -0.01035 D70 3.14126 -0.00002 -0.00018 0.00029 0.00010 3.14137 D71 3.11295 -0.00002 -0.00126 -0.00016 -0.00142 3.11152 D72 -0.01957 0.00001 -0.00047 0.00009 -0.00038 -0.01995 D73 2.92185 0.00008 -0.00650 0.00168 -0.00482 2.91703 D74 -0.21855 0.00007 -0.00676 0.00153 -0.00522 -0.22378 D75 -0.22928 0.00005 -0.00733 0.00142 -0.00591 -0.23519 D76 2.91350 0.00004 -0.00759 0.00127 -0.00632 2.90719 D77 3.13618 -0.00001 -0.00080 -0.00006 -0.00086 3.13532 D78 -0.02147 0.00002 -0.00113 0.00036 -0.00077 -0.02224 D79 -0.00659 0.00000 -0.00055 0.00008 -0.00046 -0.00705 D80 3.11895 0.00003 -0.00088 0.00051 -0.00037 3.11857 D81 -3.13906 0.00000 0.00073 -0.00004 0.00069 -3.13837 D82 -0.00440 0.00000 0.00057 -0.00004 0.00053 -0.00387 D83 0.00369 -0.00001 0.00048 -0.00018 0.00030 0.00399 D84 3.13835 -0.00001 0.00032 -0.00018 0.00014 3.13849 D85 0.00511 -0.00000 0.00020 0.00005 0.00025 0.00536 D86 3.13826 0.00001 0.00009 0.00023 0.00032 3.13858 D87 -3.12060 -0.00003 0.00053 -0.00037 0.00016 -3.12045 D88 0.01254 -0.00001 0.00042 -0.00019 0.00023 0.01277 D89 3.13782 0.00002 0.00025 0.00012 0.00037 3.13819 D90 -0.00068 -0.00000 0.00022 -0.00009 0.00012 -0.00055 D91 0.00463 0.00000 0.00036 -0.00006 0.00030 0.00493 D92 -3.13387 -0.00001 0.00033 -0.00027 0.00006 -3.13381 D93 -3.14067 -0.00002 -0.00031 -0.00022 -0.00053 -3.14120 D94 0.00339 -0.00001 -0.00017 -0.00004 -0.00022 0.00317 D95 -0.00218 -0.00000 -0.00028 -0.00000 -0.00028 -0.00246 D96 -3.14130 0.00001 -0.00015 0.00017 0.00003 -3.14128 D97 0.00064 0.00001 -0.00007 0.00014 0.00007 0.00070 D98 -3.13398 0.00001 0.00009 0.00014 0.00023 -3.13375 D99 3.13975 -0.00000 -0.00021 -0.00003 -0.00024 3.13951 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00008 0.00506 D101 3.13428 -0.00001 -0.00050 -0.00030 -0.00080 3.13348 D102 -0.01007 -0.00002 -0.00057 0.00013 -0.00044 -0.01050 D103 -0.00295 0.00007 0.00051 0.00044 0.00095 -0.00200 D104 3.13589 0.00006 0.00044 0.00087 0.00131 3.13720 D105 0.02725 -0.00004 0.00106 0.00044 0.00151 0.02876 D106 -3.13381 -0.00000 0.00044 -0.00005 0.00039 -3.13342 D107 -3.11879 -0.00012 0.00003 -0.00031 -0.00028 -3.11907 D108 0.00333 -0.00008 -0.00058 -0.00081 -0.00139 0.00194 D109 -3.14115 -0.00003 -0.00014 -0.00023 -0.00037 -3.14152 D110 -0.00147 -0.00000 -0.00019 0.00026 0.00008 -0.00139 D111 0.00322 -0.00002 -0.00007 -0.00067 -0.00073 0.00248 D112 -3.14028 0.00000 -0.00012 -0.00017 -0.00029 -3.14057 D113 -3.13794 -0.00002 -0.00015 -0.00013 -0.00028 -3.13821 D114 -0.00212 0.00002 0.00003 0.00043 0.00046 -0.00166 D115 0.00557 -0.00005 -0.00010 -0.00062 -0.00072 0.00485 D116 3.14139 0.00000 0.00008 -0.00007 0.00001 3.14140 D117 -0.00510 0.00003 0.00005 0.00026 0.00031 -0.00480 D118 3.13296 0.00006 0.00012 0.00050 0.00062 3.13358 D119 -3.14085 -0.00002 -0.00014 -0.00030 -0.00044 -3.14129 D120 -0.00279 0.00001 -0.00006 -0.00006 -0.00012 -0.00291 D121 3.12305 0.00006 -0.00030 -0.00004 -0.00034 3.12270 D122 0.00075 0.00003 0.00031 0.00046 0.00077 0.00151 D123 -0.01509 0.00004 -0.00038 -0.00027 -0.00065 -0.01574 D124 -3.13739 0.00001 0.00023 0.00023 0.00046 -3.13694 Item Value Threshold Converged? Maximum Force 0.000978 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.060600 0.000006 NO RMS Displacement 0.009894 0.000004 NO Predicted change in Energy=-1.285981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904763 8.090104 6.700899 2 9 0 -1.702362 11.028840 3.031929 3 9 0 2.323084 9.176003 -0.072500 4 8 0 1.180249 8.321680 4.492615 5 7 0 1.075831 11.290344 4.984694 6 7 0 2.358285 11.080422 5.345119 7 7 0 2.157349 13.025887 4.213013 8 7 0 -0.477556 7.328002 6.511417 9 7 0 3.574664 4.009074 12.028062 10 6 0 2.962427 12.148356 4.861310 11 6 0 0.977150 12.446295 4.308629 12 6 0 0.043777 10.316216 5.241064 13 6 0 0.064095 9.136448 4.239647 14 6 0 -1.255422 8.319099 4.394752 15 6 0 -1.256957 7.089683 3.485463 16 6 0 -1.425983 7.893008 5.822280 17 6 0 -2.172068 7.363060 8.067133 18 6 0 -0.875972 7.024673 7.793224 19 6 0 2.818867 4.520724 11.313330 20 6 0 0.070738 6.384043 8.711086 21 6 0 -0.193219 6.300083 10.081901 22 6 0 0.701411 5.688031 10.938037 23 6 0 1.889162 5.150528 10.432198 24 6 0 2.166688 5.233326 9.065179 25 6 0 1.262263 5.845016 8.217224 26 6 0 0.192464 9.632141 2.812017 27 6 0 1.222809 9.176422 1.996279 28 6 0 1.318405 9.631972 0.694631 29 6 0 0.422325 10.534141 0.153127 30 6 0 -0.607618 10.999118 0.959136 31 6 0 -0.700410 10.542215 2.258328 32 1 0 4.021271 12.302058 4.987612 33 1 0 0.040398 12.815239 3.925325 34 1 0 0.999010 7.862132 5.330207 35 1 0 -2.083349 8.974069 4.124084 36 1 0 -2.730113 7.212190 8.974807 37 1 0 -1.098260 6.728990 10.488015 38 1 0 0.491663 5.629629 11.996012 39 1 0 3.084523 4.817345 8.676024 40 1 0 1.469935 5.904435 7.159276 41 1 0 1.941580 8.472800 2.384360 42 1 0 0.532694 10.865037 -0.868549 43 1 0 -1.333883 11.710279 0.594615 44 1 0 -0.911470 10.832673 5.207380 45 1 0 0.194835 9.922937 6.243528 46 1 0 -0.403232 6.456070 3.718219 47 1 0 -2.169766 6.513928 3.627215 48 1 0 -1.194907 7.388251 2.440602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.852141 0.000000 3 F 8.624877 5.410610 0.000000 4 O 4.649459 4.215657 4.782909 0.000000 5 N 5.388137 3.405882 5.621503 3.010982 0.000000 6 N 6.203210 4.673582 5.742704 3.118523 1.348578 7 N 7.495099 4.503390 5.763219 4.812740 2.185699 8 N 2.551085 5.225245 7.389631 2.794866 4.521509 9 N 9.328260 12.571973 13.216929 9.006373 10.434083 10 C 7.367321 5.134220 5.795353 4.237398 2.076211 11 C 6.306235 3.289214 5.630332 4.133709 1.342768 12 C 3.972477 2.904671 5.893156 2.414522 1.442147 13 C 3.995837 2.856589 4.868183 1.404863 2.493587 14 C 2.844482 3.065899 5.787602 2.437637 3.822443 15 C 3.749018 3.990117 5.461550 2.910695 5.033403 16 C 1.731361 4.206647 7.102817 2.957061 4.301455 17 C 1.712317 6.245946 9.473478 4.993412 5.955992 18 C 2.538565 6.275843 8.759669 4.099304 5.467479 19 C 8.171593 11.462054 12.310749 7.978376 9.429611 20 C 3.975563 7.547903 9.487860 4.772939 6.242435 21 C 4.689117 8.622109 10.849634 6.100278 7.245324 22 C 6.060345 9.839151 11.663091 6.979173 8.183421 23 C 6.748734 10.110271 11.257949 6.770333 8.248281 24 C 6.282564 9.217246 9.953207 5.605295 7.384294 25 C 4.970288 7.908749 8.996684 4.473622 6.335266 26 C 5.205199 2.364211 3.614975 2.348922 2.872369 27 C 6.352196 3.613952 2.343171 2.638956 3.663454 28 C 7.502517 4.066846 1.343792 4.020029 4.605831 29 C 7.740553 3.611997 2.346983 4.929563 4.933858 30 C 6.834258 2.344317 3.602365 4.780232 4.373092 31 C 5.532491 1.356160 4.054727 3.668745 3.338832 32 H 8.285279 6.181081 6.185530 4.915266 3.114352 33 H 6.221308 2.650772 5.868331 4.670455 2.125956 34 H 4.143696 4.754738 5.715651 0.972415 3.446436 35 H 2.845363 2.357973 6.088411 3.348507 4.010761 36 H 2.443746 7.137288 10.547281 6.050780 6.858393 37 H 4.411160 8.628260 11.367407 6.608561 7.471222 38 H 6.754840 10.692053 12.711407 8.001391 9.030145 39 H 7.105182 9.661922 9.803793 5.779925 7.717543 40 H 4.911745 7.304655 7.983083 3.610827 5.821696 41 H 6.501231 4.497888 2.583834 2.246598 3.930625 42 H 8.764298 4.498449 2.586895 5.969094 5.893755 43 H 7.270491 2.557467 4.499000 5.744377 5.025521 44 H 3.704794 2.323054 6.409683 3.345335 2.051443 45 H 3.629872 3.890597 6.706680 2.569194 2.056847 46 H 4.221861 4.803016 5.403738 2.566632 5.211698 47 H 3.531585 4.577910 6.400018 3.903778 5.932184 48 H 4.643957 3.723045 4.678462 3.274662 5.182180 6 7 8 9 10 6 N 0.000000 7 N 2.259840 0.000000 8 N 4.845915 6.685153 0.000000 9 N 9.805368 12.016101 7.607177 0.000000 10 C 1.318918 1.355913 6.147532 10.862094 0.000000 11 C 2.201694 1.318309 5.758938 11.727038 2.082198 12 C 2.439629 3.586976 3.288617 9.915167 3.466911 13 C 3.203812 4.417030 2.953777 9.963607 4.225919 14 C 4.646179 5.816690 2.463253 10.008669 5.715867 15 C 5.696867 6.886605 3.133793 10.286433 6.729512 16 C 4.970711 6.463470 1.301405 8.865841 6.187858 17 C 6.461597 8.103438 2.300620 7.743585 7.716178 18 C 5.736091 7.617974 1.376145 6.843672 7.041418 19 C 8.880389 11.099095 6.465724 1.159248 9.991494 20 C 6.214385 8.288588 2.455653 5.377760 7.510656 21 C 7.197146 9.230680 3.726369 4.820083 8.450738 22 C 7.943792 10.059315 4.865638 3.501804 9.152847 23 C 7.827010 10.038499 5.071023 2.586622 9.008679 24 C 6.932826 9.179739 4.231004 3.501409 8.131627 25 C 6.071220 8.270416 2.852367 4.820827 7.340627 26 C 3.633855 4.164261 4.409483 11.313427 4.266572 27 C 4.016124 4.539345 5.166659 11.526898 4.479628 28 C 4.980602 4.959989 6.509128 12.851238 5.137724 29 C 5.568046 5.069691 7.177532 13.911427 5.587914 30 C 5.295285 4.726579 6.657464 13.743119 5.412294 31 C 4.378762 4.261009 5.335690 12.506234 4.771957 32 H 2.094213 2.144327 6.877693 10.887652 1.077370 33 H 3.224594 2.146770 6.088178 12.477737 3.139913 34 H 3.493600 5.408718 1.964892 8.145017 4.737783 35 H 5.065152 5.865889 3.314734 10.914996 6.006618 36 H 7.350486 8.964432 3.340017 7.702761 8.584382 37 H 7.571792 9.467077 4.069081 5.621912 8.804460 38 H 8.799420 10.865276 5.822770 3.483119 9.975092 39 H 7.130812 9.389264 4.865936 3.482772 8.265028 40 H 5.556183 7.737447 2.497797 5.632703 6.818705 41 H 3.967295 4.911326 4.918880 10.751409 4.548310 42 H 6.479880 5.755958 8.245916 14.919128 6.354667 43 H 6.049472 5.197338 7.412570 14.633048 6.070821 44 H 3.282019 3.900846 3.764507 10.639953 4.105833 45 H 2.612935 4.195563 2.693986 8.936322 3.810851 46 H 5.626492 7.068514 2.927071 9.532310 6.710919 47 H 6.656373 7.840452 3.441643 10.480791 7.720698 48 H 5.890120 6.794262 4.133975 11.228848 6.767707 11 12 13 14 15 11 C 0.000000 12 C 2.505566 0.000000 13 C 3.434169 1.547612 0.000000 14 C 4.693137 2.528366 1.559885 0.000000 15 C 5.861922 3.896736 2.550140 1.529141 0.000000 16 C 5.366433 2.893085 2.504237 1.499493 2.476815 17 C 7.062805 4.649490 4.774409 3.903925 4.680157 18 C 6.706002 4.265409 4.239249 3.656383 4.325065 19 C 10.736501 8.840886 8.884294 8.882241 9.191703 20 C 7.546795 5.244402 5.250671 4.912624 5.437632 21 C 8.513305 6.294378 6.499470 6.127672 6.728150 22 C 9.470967 7.369401 7.560832 7.318899 7.832030 23 C 9.568599 7.552327 7.587234 7.508595 7.868641 24 C 8.721622 6.705697 6.552940 6.560923 6.804457 25 C 7.676932 5.507618 5.300023 5.202990 5.503201 26 C 3.282536 2.527911 1.516679 2.515055 3.003072 27 C 4.012404 3.635641 2.525256 3.553773 3.566705 28 C 4.593239 4.771050 3.792884 4.694583 4.569952 29 C 4.607858 5.106652 4.333765 5.070762 5.078262 30 C 3.978054 4.384699 3.831773 4.405180 4.699750 31 C 3.262432 3.082467 2.546816 3.132825 3.706154 32 H 3.122258 4.452894 5.122478 6.637690 7.568685 33 H 1.077286 2.824234 3.692271 4.702636 5.887155 34 H 4.696664 2.634947 1.920226 2.483215 3.014821 35 H 4.632177 2.752030 2.156673 1.089822 2.154454 36 H 7.931764 5.591983 5.825128 4.937293 5.684901 37 H 8.670624 6.457780 6.796251 6.299285 7.013631 38 H 10.285840 8.233712 8.523016 8.250134 8.810158 39 H 9.039693 7.161192 6.889055 7.030412 7.138200 40 H 7.152969 5.017696 4.576738 4.571735 4.726273 41 H 4.519026 3.893661 2.721666 3.779698 3.654597 42 H 5.431491 6.153668 5.413065 6.114042 6.034366 43 H 4.435819 5.042901 4.676024 5.093850 5.450947 44 H 2.641669 1.086444 2.182983 2.663967 4.134529 45 H 3.274628 1.087391 2.156663 2.844909 4.212119 46 H 6.175503 4.173680 2.770326 2.157500 1.088342 47 H 6.749843 4.686328 3.498974 2.164205 1.088489 48 H 5.813017 4.236732 2.806749 2.165374 1.088451 16 17 18 19 20 16 C 0.000000 17 C 2.424223 0.000000 18 C 2.222868 1.367259 0.000000 19 C 7.716390 6.597432 5.684430 0.000000 20 C 3.586412 2.530480 1.465993 4.218512 0.000000 21 C 4.711846 3.017459 2.495841 3.708800 1.398520 22 C 5.963111 4.393710 3.763588 2.446849 2.416918 23 C 6.305769 5.194460 4.257061 1.427375 2.791138 24 C 5.522462 4.935248 3.752942 2.446901 2.417134 25 C 4.142063 3.757874 2.478591 3.709804 1.397920 26 C 3.834792 6.193221 5.723012 10.261428 6.735278 27 C 4.827166 7.188098 6.529892 10.537095 7.362967 28 C 6.070291 8.466708 7.874219 11.879941 8.738950 29 C 6.521589 8.911685 8.507234 12.901733 9.517646 30 C 5.828191 8.135850 7.910309 12.685414 9.047199 31 C 4.499612 6.783437 6.560412 11.429643 7.715125 32 H 7.057547 8.499094 7.726917 10.099983 8.030808 33 H 5.475131 7.195543 7.023606 11.449956 8.016527 34 H 2.474607 4.218481 3.206767 7.090462 3.804836 35 H 2.117709 4.260382 4.326719 9.774930 5.691126 36 H 3.478893 1.076126 2.206612 6.595745 2.932600 37 H 4.819899 2.723193 2.720062 4.571812 2.154767 38 H 6.849469 5.053349 4.634652 2.666759 3.396625 39 H 6.160213 5.872237 4.619216 2.667197 3.396862 40 H 3.758766 4.026907 2.675837 4.581532 2.143802 41 H 4.847260 7.102643 6.268292 9.803828 6.920290 42 H 7.578692 9.971259 9.579095 13.923903 10.585940 43 H 6.473679 8.685586 8.601428 13.558241 9.809121 44 H 3.047041 4.669637 4.603121 9.541423 5.747260 45 H 2.631560 3.934557 3.456605 7.859538 4.316018 46 H 2.745521 4.781681 4.141553 8.474267 5.015830 47 H 2.696921 4.520388 4.392083 9.377403 5.557200 48 H 3.426940 5.710808 5.374428 10.151768 6.475280 21 22 23 24 25 21 C 0.000000 22 C 1.381281 0.000000 23 C 2.404266 1.398404 0.000000 24 C 2.782239 2.421031 1.397361 0.000000 25 C 2.408845 2.782449 2.404460 1.382454 0.000000 26 C 8.006408 9.046945 9.001711 7.896149 6.686033 27 C 8.698031 9.612271 9.371050 8.149127 7.056910 28 C 10.075084 10.993757 10.734491 9.493879 8.422207 29 C 10.811415 11.826958 11.695905 10.515042 9.366058 30 C 10.270224 11.379792 11.409593 10.327103 9.096211 31 C 8.914103 10.043184 10.128589 9.096031 7.837359 32 H 8.929581 9.496019 9.237629 8.368572 7.728900 33 H 8.966898 10.020586 10.222774 9.403436 8.276312 34 H 5.141985 6.021880 5.845980 4.714246 3.531703 35 H 6.798410 8.061196 8.378103 7.514679 6.143117 36 H 2.914349 4.237061 5.264232 5.282303 4.287442 37 H 1.080735 2.127188 3.379252 3.862817 3.392634 38 H 2.140652 1.080147 2.151291 3.398904 3.862572 39 H 3.862459 3.399121 2.150360 1.080233 2.141784 40 H 3.385905 3.862187 3.384692 2.137362 1.079773 41 H 8.278297 9.080658 8.706775 7.428204 6.433430 42 H 11.886048 12.892840 12.735875 11.535383 10.405967 43 H 10.980890 12.140686 12.255464 11.222984 9.962201 44 H 6.694865 7.868237 8.211519 7.463938 6.217797 45 H 5.292331 6.342670 6.572031 5.817420 4.654494 46 H 6.369057 7.344106 7.213669 6.057192 4.836145 47 H 6.753920 7.897713 8.039996 7.072215 5.770133 48 H 7.783119 8.870917 8.853502 7.734923 6.464411 26 27 28 29 30 26 C 0.000000 27 C 1.390942 0.000000 28 C 2.398138 1.382371 0.000000 29 C 2.817115 2.425156 1.382062 0.000000 30 C 2.437607 2.783586 2.376682 1.388033 0.000000 31 C 1.389975 2.373359 2.710960 2.385890 1.380315 32 H 5.149896 5.152579 5.732759 6.280938 6.273188 33 H 3.375603 4.284893 4.712099 4.424789 3.537867 34 H 3.181938 3.590615 4.972213 5.854430 5.614997 35 H 2.708118 3.936900 4.875030 4.947801 4.036769 36 H 7.237237 8.257340 9.529279 9.939581 9.115744 37 H 8.307538 9.137115 10.496568 11.117610 10.453433 38 H 10.022743 10.635271 12.017631 12.818462 12.322843 39 H 8.119904 8.190636 9.486961 10.602303 10.554458 40 H 5.867400 6.117476 7.463855 8.462729 8.289376 41 H 2.141581 1.078110 2.141777 3.396419 3.861600 42 H 3.896455 3.396310 2.140403 1.079582 2.158407 43 H 3.400774 3.862870 3.371053 2.159277 1.079855 44 H 2.897880 4.196366 5.174836 5.235800 4.262348 45 H 3.443811 4.433186 5.668979 6.125218 5.452237 46 H 3.356111 3.606855 4.710888 5.479242 5.319173 47 H 3.995989 4.610682 5.521737 5.911881 5.447558 48 H 2.664168 3.039791 3.794659 4.212435 3.946899 31 32 33 34 35 31 C 0.000000 32 H 5.730646 0.000000 33 H 2.914501 4.152007 0.000000 34 H 4.416708 5.381856 5.236974 0.000000 35 H 2.802258 7.006253 4.393676 3.491715 0.000000 36 H 7.766586 9.348030 8.035369 5.254702 5.201157 37 H 9.078916 9.355379 9.022631 5.682036 6.819853 38 H 10.971647 10.300345 10.815388 7.048009 8.932145 39 H 9.396099 8.396595 9.787857 4.981424 8.043968 40 H 7.087926 7.221843 7.762810 2.720265 5.591142 41 H 3.358344 5.075948 4.984561 3.152676 4.413385 42 H 3.376703 6.966335 5.198738 6.903584 5.945236 43 H 2.129226 6.951711 3.768715 6.532722 4.528322 44 H 2.970828 5.151633 2.545640 3.533998 2.449743 45 H 4.131197 4.677516 3.709896 2.393276 3.253077 46 H 4.349274 7.440642 6.377988 2.557694 3.054152 47 H 4.501106 8.583826 6.684326 3.841741 2.511303 48 H 3.197693 7.605345 5.760432 3.658914 2.477551 36 37 38 39 40 36 H 0.000000 37 H 2.277328 0.000000 38 H 4.691697 2.451633 0.000000 39 H 6.295597 4.943012 4.290111 0.000000 40 H 4.758863 4.284392 4.942322 2.467627 0.000000 41 H 8.176053 8.828971 10.127672 7.365712 5.442313 42 H 10.994584 12.195838 13.889137 11.583838 9.483247 43 H 9.613006 11.079175 13.049858 11.504087 9.201304 44 H 5.532528 6.690308 8.667524 8.011469 5.811069 45 H 4.833565 5.467089 7.184127 6.350937 4.314259 46 H 5.798087 6.810851 8.366941 6.279306 3.956505 47 H 5.422020 6.947298 8.826208 7.481738 5.108264 48 H 6.714439 8.074950 9.861193 7.987713 5.618628 41 42 43 44 45 41 H 0.000000 42 H 4.276585 0.000000 43 H 4.940963 2.517815 0.000000 44 H 4.656000 6.245284 4.714470 0.000000 45 H 4.477409 7.182155 6.118969 1.767805 0.000000 46 H 3.368163 6.430661 6.183020 4.650867 4.330593 47 H 4.720702 6.815229 6.074326 4.767787 4.904872 48 H 3.319180 5.101287 4.701799 4.427126 4.776846 46 47 48 46 H 0.000000 47 H 1.769822 0.000000 48 H 1.768620 1.767156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387812 0.0703808 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3608146419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3209706117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.007897 -0.000280 -0.001085 Rot= 1.000000 -0.000039 0.000062 -0.000210 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3469 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2004 89. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55782557 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014989 0.000018701 0.000108674 2 9 0.000013540 0.000013000 -0.000015648 3 9 -0.000085232 0.000043503 0.000060815 4 8 -0.000115072 -0.000035100 -0.000039270 5 7 -0.000169100 -0.000228920 0.000000857 6 7 -0.000040492 0.000184004 -0.000099069 7 7 -0.000102316 -0.000125237 0.000042830 8 7 0.000063287 -0.000075047 -0.000067061 9 7 0.000027726 -0.000055069 0.000105017 10 6 0.000314425 -0.000027004 0.000074890 11 6 0.000003284 0.000129007 -0.000081804 12 6 -0.000002800 0.000177585 0.000025753 13 6 0.000274771 -0.000147563 0.000107100 14 6 -0.000231093 -0.000047889 0.000006177 15 6 0.000009116 0.000013068 -0.000030629 16 6 0.000079745 -0.000030183 0.000028531 17 6 -0.000000298 0.000034406 0.000058646 18 6 -0.000091391 0.000060498 -0.000024976 19 6 -0.000073685 0.000099422 -0.000230776 20 6 -0.000080099 0.000061981 -0.000030782 21 6 -0.000048022 -0.000026228 0.000148172 22 6 -0.000174489 0.000088143 0.000060962 23 6 0.000076409 -0.000065327 0.000051425 24 6 0.000033614 -0.000002865 -0.000125659 25 6 0.000195704 -0.000051519 -0.000025647 26 6 -0.000003807 0.000116501 0.000044305 27 6 0.000001267 0.000027871 -0.000002273 28 6 0.000195194 -0.000117310 -0.000179381 29 6 -0.000103772 0.000084580 0.000086194 30 6 0.000004425 0.000042797 -0.000042008 31 6 0.000009185 -0.000106987 -0.000049700 32 1 0.000025762 -0.000003026 0.000004189 33 1 0.000017924 0.000001815 0.000067290 34 1 0.000006198 0.000092344 -0.000045354 35 1 0.000004636 -0.000106876 0.000020942 36 1 -0.000031633 0.000013948 0.000007837 37 1 0.000020025 -0.000055563 0.000035596 38 1 -0.000047061 0.000015115 0.000008470 39 1 0.000015773 -0.000006080 -0.000051143 40 1 0.000023478 -0.000026677 0.000018993 41 1 -0.000017472 -0.000007420 0.000009013 42 1 0.000009303 -0.000002786 -0.000022761 43 1 0.000005739 -0.000004489 -0.000001899 44 1 0.000005175 -0.000067957 0.000024280 45 1 -0.000040635 0.000038060 -0.000006672 46 1 -0.000000782 0.000003211 0.000008720 47 1 0.000040415 0.000060862 -0.000000437 48 1 -0.000001883 0.000002697 -0.000042729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314425 RMS 0.000083168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201729 RMS 0.000052253 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.53D-05 DEPred=-1.29D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 3.5676D-01 1.1332D-01 Trust test= 1.19D+00 RLast= 3.78D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00301 0.00315 0.00387 0.00755 0.01023 Eigenvalues --- 0.01057 0.01239 0.01344 0.01655 0.01731 Eigenvalues --- 0.01744 0.01804 0.01846 0.01976 0.02069 Eigenvalues --- 0.02117 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02290 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02390 0.02488 0.02546 Eigenvalues --- 0.02570 0.02621 0.03692 0.04537 0.04978 Eigenvalues --- 0.05122 0.05446 0.05601 0.05636 0.05698 Eigenvalues --- 0.05944 0.07087 0.08055 0.09618 0.12809 Eigenvalues --- 0.15811 0.15846 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16064 0.16119 0.17244 Eigenvalues --- 0.18813 0.19251 0.21142 0.21997 0.22379 Eigenvalues --- 0.22486 0.22952 0.23381 0.23530 0.23728 Eigenvalues --- 0.23889 0.24477 0.24583 0.24881 0.24998 Eigenvalues --- 0.24998 0.25000 0.25033 0.25726 0.26147 Eigenvalues --- 0.26824 0.28943 0.29513 0.30137 0.30866 Eigenvalues --- 0.31142 0.33494 0.34840 0.34919 0.34978 Eigenvalues --- 0.35040 0.35094 0.35235 0.35310 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36218 0.36274 0.36367 0.36476 0.37400 Eigenvalues --- 0.38700 0.39560 0.41329 0.42178 0.42917 Eigenvalues --- 0.43514 0.44146 0.44687 0.46075 0.46727 Eigenvalues --- 0.47179 0.47313 0.47480 0.47836 0.47958 Eigenvalues --- 0.48404 0.48853 0.49088 0.50092 0.52815 Eigenvalues --- 0.53102 0.53673 0.54535 0.56555 0.60256 Eigenvalues --- 0.64310 0.67118 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.51428310D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58365 0.29444 0.31721 0.08257 -0.26548 RFO-DIIS coefs: 0.01989 -0.04346 0.01119 Iteration 1 RMS(Cart)= 0.00583560 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27180 0.00010 -0.00052 0.00071 0.00019 3.27199 R2 3.23581 -0.00006 0.00046 -0.00055 -0.00009 3.23572 R3 2.56277 -0.00001 0.00051 -0.00040 0.00010 2.56288 R4 2.53940 -0.00011 -0.00047 0.00007 -0.00041 2.53899 R5 2.65481 -0.00013 -0.00039 -0.00013 -0.00053 2.65428 R6 1.83760 -0.00008 -0.00019 -0.00004 -0.00023 1.83737 R7 2.54844 0.00009 -0.00057 0.00070 0.00013 2.54857 R8 2.53746 0.00005 0.00065 -0.00041 0.00024 2.53770 R9 2.72526 -0.00003 -0.00064 0.00029 -0.00034 2.72492 R10 2.49239 -0.00003 0.00003 -0.00005 -0.00002 2.49237 R11 2.56230 0.00005 -0.00029 0.00030 0.00001 2.56232 R12 2.49124 0.00003 -0.00095 0.00082 -0.00013 2.49112 R13 2.45930 -0.00002 -0.00005 0.00002 -0.00003 2.45927 R14 2.60054 0.00005 -0.00029 0.00035 0.00006 2.60060 R15 2.19066 0.00011 -0.00026 0.00028 0.00002 2.19068 R16 2.03593 0.00002 -0.00021 0.00026 0.00005 2.03599 R17 2.03578 -0.00003 0.00004 -0.00010 -0.00007 2.03571 R18 2.92456 0.00010 -0.00023 0.00041 0.00018 2.92474 R19 2.05308 -0.00004 0.00030 -0.00032 -0.00002 2.05307 R20 2.05487 -0.00003 0.00035 -0.00034 0.00000 2.05488 R21 2.94775 0.00018 -0.00122 0.00196 0.00074 2.94849 R22 2.86611 0.00014 -0.00052 0.00098 0.00046 2.86656 R23 2.88966 -0.00002 0.00003 -0.00010 -0.00007 2.88959 R24 2.83363 0.00008 -0.00075 0.00096 0.00021 2.83384 R25 2.05946 -0.00007 0.00037 -0.00057 -0.00020 2.05927 R26 2.05667 0.00000 -0.00003 0.00003 -0.00000 2.05667 R27 2.05695 -0.00007 0.00031 -0.00047 -0.00017 2.05678 R28 2.05688 0.00004 -0.00016 0.00027 0.00012 2.05699 R29 2.58375 0.00000 0.00014 -0.00010 0.00004 2.58379 R30 2.03358 0.00002 -0.00015 0.00018 0.00003 2.03362 R31 2.77033 -0.00002 0.00020 -0.00022 -0.00002 2.77031 R32 2.69735 -0.00013 0.00058 -0.00080 -0.00022 2.69713 R33 2.64282 0.00013 -0.00050 0.00073 0.00023 2.64305 R34 2.64169 0.00019 -0.00071 0.00106 0.00035 2.64204 R35 2.61024 -0.00012 0.00022 -0.00049 -0.00027 2.60997 R36 2.04229 -0.00003 0.00015 -0.00020 -0.00005 2.04224 R37 2.64260 0.00020 -0.00068 0.00105 0.00037 2.64297 R38 2.04118 0.00002 -0.00001 0.00008 0.00007 2.04125 R39 2.64063 0.00009 -0.00048 0.00059 0.00011 2.64074 R40 2.61246 -0.00011 0.00033 -0.00056 -0.00023 2.61223 R41 2.04134 0.00003 -0.00008 0.00019 0.00011 2.04145 R42 2.04048 -0.00002 0.00004 -0.00008 -0.00005 2.04043 R43 2.62850 0.00007 -0.00040 0.00049 0.00009 2.62859 R44 2.62667 -0.00000 0.00015 -0.00010 0.00005 2.62672 R45 2.61230 0.00009 -0.00016 0.00038 0.00023 2.61253 R46 2.03733 -0.00000 0.00002 -0.00005 -0.00002 2.03731 R47 2.61172 0.00008 -0.00028 0.00039 0.00011 2.61183 R48 2.62300 -0.00005 0.00019 -0.00026 -0.00007 2.62293 R49 2.04011 0.00002 -0.00009 0.00014 0.00005 2.04017 R50 2.60842 0.00002 -0.00021 0.00019 -0.00002 2.60840 R51 2.04063 -0.00001 0.00006 -0.00006 -0.00000 2.04063 A1 1.56189 0.00004 -0.00042 0.00060 0.00018 1.56207 A2 1.85574 -0.00006 0.00137 -0.00158 -0.00021 1.85553 A3 1.91607 -0.00012 0.00085 -0.00134 -0.00049 1.91558 A4 2.12691 -0.00002 -0.00051 0.00069 0.00017 2.12709 A5 2.23751 0.00014 -0.00034 0.00074 0.00040 2.23791 A6 1.78393 0.00020 -0.00195 0.00277 0.00082 1.78474 A7 1.78476 0.00015 -0.00131 0.00201 0.00069 1.78546 A8 1.95836 -0.00006 0.00041 -0.00051 -0.00010 1.95827 A9 2.01246 -0.00020 0.00217 -0.00307 -0.00090 2.01156 A10 2.12080 0.00010 -0.00117 0.00158 0.00041 2.12122 A11 2.14989 0.00010 -0.00100 0.00148 0.00048 2.15037 A12 1.92752 -0.00003 0.00024 -0.00036 -0.00012 1.92740 A13 2.13871 -0.00000 0.00069 -0.00059 0.00010 2.13880 A14 2.21690 0.00003 -0.00091 0.00093 0.00002 2.21692 A15 1.97197 -0.00004 0.00110 -0.00118 -0.00008 1.97189 A16 1.87823 0.00007 -0.00074 0.00146 0.00072 1.87895 A17 1.88470 -0.00002 0.00011 -0.00013 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1.89866 0.00002 -0.00004 0.00014 0.00010 1.89877 A37 1.89682 -0.00000 -0.00040 0.00034 -0.00006 1.89675 A38 1.89432 0.00000 0.00032 -0.00023 0.00009 1.89442 A39 1.98576 -0.00002 0.00025 -0.00035 -0.00010 1.98565 A40 2.15067 -0.00001 0.00079 -0.00050 0.00029 2.15096 A41 2.14670 0.00003 -0.00100 0.00085 -0.00017 2.14653 A42 1.92929 -0.00006 0.00050 -0.00074 -0.00025 1.92905 A43 2.10670 0.00000 -0.00028 0.00013 -0.00016 2.10655 A44 2.24702 0.00006 -0.00020 0.00061 0.00041 2.24744 A45 1.98941 0.00009 -0.00073 0.00100 0.00027 1.98968 A46 2.08580 -0.00008 0.00015 -0.00055 -0.00041 2.08540 A47 2.20793 -0.00001 0.00059 -0.00045 0.00014 2.20807 A48 2.11537 -0.00000 0.00048 -0.00037 0.00011 2.11548 A49 2.09179 -0.00004 0.00016 -0.00031 -0.00015 2.09164 A50 2.07603 0.00004 -0.00064 0.00068 0.00003 2.07606 A51 2.10818 -0.00004 0.00036 -0.00044 -0.00008 2.10811 A52 2.09736 0.00007 -0.00043 0.00090 0.00047 2.09782 A53 2.07754 -0.00004 0.00006 -0.00044 -0.00038 2.07716 A54 2.09005 -0.00003 0.00052 -0.00053 -0.00000 2.09004 A55 2.10050 -0.00003 0.00049 -0.00066 -0.00017 2.10033 A56 2.09261 0.00006 -0.00101 0.00119 0.00018 2.09278 A57 2.09384 -0.00002 0.00049 -0.00048 0.00001 2.09386 A58 2.09519 -0.00006 0.00059 -0.00072 -0.00013 2.09506 A59 2.09415 0.00008 -0.00109 0.00120 0.00011 2.09426 A60 2.09017 -0.00006 0.00077 -0.00089 -0.00012 2.09005 A61 2.09250 0.00007 -0.00098 0.00120 0.00022 2.09272 A62 2.10051 -0.00001 0.00021 -0.00031 -0.00010 2.10041 A63 2.10778 0.00000 0.00007 -0.00002 0.00005 2.10783 A64 2.08157 0.00004 -0.00052 0.00070 0.00018 2.08176 A65 2.09381 -0.00004 0.00045 -0.00068 -0.00023 2.09358 A66 2.10325 0.00002 -0.00097 0.00084 -0.00013 2.10312 A67 2.13480 0.00004 0.00046 -0.00017 0.00029 2.13509 A68 2.04512 -0.00006 0.00052 -0.00068 -0.00016 2.04496 A69 2.08918 0.00004 -0.00020 0.00041 0.00021 2.08939 A70 2.09045 -0.00004 -0.00016 -0.00018 -0.00035 2.09010 A71 2.10356 -0.00000 0.00036 -0.00023 0.00014 2.10369 A72 2.06851 0.00004 0.00011 0.00012 0.00024 2.06875 A73 2.07438 0.00002 -0.00013 0.00019 0.00007 2.07445 A74 2.14029 -0.00006 0.00001 -0.00032 -0.00031 2.13999 A75 2.06264 0.00003 0.00007 0.00011 0.00018 2.06282 A76 2.09970 -0.00003 -0.00023 -0.00002 -0.00025 2.09945 A77 2.12084 -0.00000 0.00015 -0.00008 0.00007 2.12091 A78 2.07779 -0.00000 0.00009 -0.00012 -0.00002 2.07777 A79 2.12192 -0.00000 0.00014 -0.00011 0.00003 2.12195 A80 2.08347 0.00001 -0.00023 0.00023 -0.00000 2.08347 A81 2.07407 -0.00001 0.00052 -0.00042 0.00010 2.07418 A82 2.05760 -0.00005 0.00001 -0.00022 -0.00022 2.05738 A83 2.15134 0.00006 -0.00050 0.00060 0.00009 2.15143 A84 3.14259 -0.00012 -0.00250 -0.00724 -0.00974 3.13285 A85 3.14151 0.00002 0.00012 0.00255 0.00267 3.14418 D1 0.00074 -0.00001 -0.00147 0.00128 -0.00019 0.00054 D2 3.13121 0.00002 0.00084 0.00106 0.00191 3.13312 D3 0.00540 0.00001 0.00096 -0.00082 0.00014 0.00554 D4 -3.11830 -0.00000 0.00003 -0.00043 -0.00039 -3.11869 D5 1.23950 -0.00003 0.00151 -0.00279 -0.00128 1.23821 D6 -0.85569 -0.00002 0.00236 -0.00368 -0.00132 -0.85701 D7 -2.93815 -0.00004 0.00275 -0.00443 -0.00168 -2.93983 D8 0.00673 -0.00001 0.00036 -0.00094 -0.00058 0.00614 D9 3.07558 0.00001 0.00031 0.00026 0.00056 3.07614 D10 -0.00852 0.00001 -0.00022 0.00080 0.00058 -0.00793 D11 -3.13913 0.00004 -0.00141 0.00280 0.00139 -3.13774 D12 -3.07148 -0.00001 -0.00016 -0.00048 -0.00064 -3.07213 D13 0.08109 0.00002 -0.00135 0.00151 0.00016 0.08125 D14 -1.35902 0.00003 0.00362 -0.00041 0.00321 -1.35581 D15 2.78536 0.00001 0.00395 -0.00087 0.00309 2.78844 D16 0.73771 0.00001 0.00348 -0.00047 0.00301 0.74071 D17 1.69544 0.00005 0.00361 0.00093 0.00454 1.69998 D18 -0.44337 0.00002 0.00394 0.00048 0.00442 -0.43895 D19 -2.49102 0.00003 0.00347 0.00087 0.00434 -2.48668 D20 -0.00302 0.00001 -0.00041 0.00083 0.00042 -0.00260 D21 3.13044 0.00000 0.00010 -0.00005 0.00005 3.13049 D22 -0.00184 -0.00000 0.00029 -0.00039 -0.00010 -0.00193 D23 -3.13514 0.00000 -0.00023 0.00051 0.00028 -3.13486 D24 0.00610 -0.00000 -0.00004 -0.00025 -0.00029 0.00581 D25 3.13611 -0.00003 0.00123 -0.00237 -0.00114 3.13497 D26 -0.00669 0.00000 0.00155 -0.00136 0.00019 -0.00650 D27 -3.13720 -0.00002 -0.00077 -0.00114 -0.00190 -3.13910 D28 0.01110 0.00000 -0.00080 0.00072 -0.00008 0.01102 D29 -3.13984 0.00000 -0.00020 0.00051 0.00031 -3.13954 D30 1.24681 -0.00005 -0.00287 -0.00238 -0.00526 1.24156 D31 -2.92424 -0.00007 -0.00426 -0.00124 -0.00550 -2.92974 D32 -0.81367 -0.00004 -0.00327 -0.00175 -0.00502 -0.81869 D33 -2.92815 0.00002 -0.00336 -0.00121 -0.00457 -2.93272 D34 -0.81601 0.00000 -0.00474 -0.00007 -0.00482 -0.82083 D35 1.29455 0.00003 -0.00375 -0.00058 -0.00433 1.29022 D36 -0.84373 -0.00001 -0.00322 -0.00189 -0.00510 -0.84883 D37 1.26841 -0.00003 -0.00460 -0.00075 -0.00535 1.26305 D38 -2.90421 -0.00000 -0.00361 -0.00126 -0.00487 -2.90908 D39 -0.98081 -0.00002 0.00334 -0.00203 0.00131 -0.97950 D40 1.14375 0.00004 0.00146 -0.00015 0.00132 1.14507 D41 -3.07618 0.00001 0.00173 -0.00027 0.00145 -3.07472 D42 -3.08363 -0.00003 0.00423 -0.00305 0.00118 -3.08246 D43 -0.95908 0.00003 0.00235 -0.00117 0.00118 -0.95789 D44 1.10418 0.00001 0.00261 -0.00129 0.00132 1.10550 D45 1.07297 -0.00003 0.00265 -0.00139 0.00126 1.07423 D46 -3.08566 0.00003 0.00078 0.00049 0.00127 -3.08439 D47 -1.02240 0.00001 0.00104 0.00036 0.00140 -1.02099 D48 0.08540 -0.00002 -0.00372 0.00393 0.00021 0.08561 D49 -3.06263 -0.00003 -0.00261 0.00293 0.00032 -3.06231 D50 2.17385 -0.00001 -0.00335 0.00357 0.00021 2.17406 D51 -0.97418 -0.00002 -0.00225 0.00257 0.00032 -0.97386 D52 -2.00654 -0.00000 -0.00254 0.00298 0.00043 -2.00611 D53 1.12861 -0.00002 -0.00143 0.00198 0.00055 1.12916 D54 1.01719 -0.00001 -0.00310 0.00331 0.00021 1.01740 D55 3.11149 -0.00001 -0.00290 0.00304 0.00015 3.11163 D56 -1.07587 -0.00002 -0.00217 0.00247 0.00030 -1.07557 D57 -1.10875 0.00002 -0.00077 0.00141 0.00064 -1.10812 D58 0.98555 0.00001 -0.00057 0.00115 0.00057 0.98612 D59 3.08137 0.00001 0.00015 0.00057 0.00072 3.08210 D60 3.09264 0.00001 -0.00208 0.00265 0.00057 3.09321 D61 -1.09624 0.00001 -0.00188 0.00238 0.00051 -1.09574 D62 0.99958 0.00000 -0.00115 0.00181 0.00066 1.00024 D63 2.30503 0.00001 -0.00249 -0.00248 -0.00496 2.30006 D64 -0.84870 0.00003 0.00005 -0.00272 -0.00267 -0.85137 D65 -1.83745 -0.00005 -0.00368 -0.00194 -0.00562 -1.84307 D66 1.29201 -0.00003 -0.00115 -0.00218 -0.00333 1.28869 D67 0.25338 -0.00004 -0.00223 -0.00336 -0.00560 0.24778 D68 -2.90035 -0.00001 0.00030 -0.00361 -0.00330 -2.90365 D69 -0.01035 -0.00001 -0.00031 0.00025 -0.00006 -0.01041 D70 3.14137 -0.00001 -0.00096 0.00048 -0.00048 3.14089 D71 3.11152 0.00000 0.00071 -0.00019 0.00052 3.11204 D72 -0.01995 0.00000 0.00006 0.00004 0.00010 -0.01985 D73 2.91703 0.00007 0.00297 0.00614 0.00911 2.92615 D74 -0.22378 0.00007 0.00325 0.00601 0.00926 -0.21452 D75 -0.23519 0.00007 0.00365 0.00591 0.00956 -0.22563 D76 2.90719 0.00007 0.00392 0.00578 0.00970 2.91689 D77 3.13532 0.00001 0.00048 0.00023 0.00071 3.13603 D78 -0.02224 0.00002 0.00009 0.00129 0.00137 -0.02087 D79 -0.00705 0.00001 0.00021 0.00036 0.00057 -0.00649 D80 3.11857 0.00002 -0.00019 0.00142 0.00123 3.11980 D81 -3.13837 -0.00001 -0.00031 -0.00040 -0.00072 -3.13909 D82 -0.00387 -0.00001 -0.00014 -0.00036 -0.00050 -0.00436 D83 0.00399 -0.00001 -0.00004 -0.00053 -0.00057 0.00342 D84 3.13849 -0.00001 0.00013 -0.00048 -0.00035 3.13814 D85 0.00536 -0.00000 -0.00024 0.00011 -0.00013 0.00523 D86 3.13858 0.00000 -0.00035 0.00045 0.00010 3.13868 D87 -3.12045 -0.00001 0.00016 -0.00095 -0.00079 -3.12124 D88 0.01277 -0.00001 0.00005 -0.00061 -0.00056 0.01221 D89 3.13819 -0.00000 -0.00003 -0.00009 -0.00012 3.13807 D90 -0.00055 -0.00000 0.00011 -0.00042 -0.00030 -0.00086 D91 0.00493 -0.00001 0.00007 -0.00042 -0.00035 0.00458 D92 -3.13381 -0.00001 0.00021 -0.00075 -0.00053 -3.13434 D93 -3.14120 0.00000 0.00020 -0.00009 0.00011 -3.14108 D94 0.00317 -0.00000 -0.00014 0.00010 -0.00004 0.00313 D95 -0.00246 0.00000 0.00005 0.00024 0.00029 -0.00216 D96 -3.14128 0.00000 -0.00028 0.00043 0.00014 -3.14113 D97 0.00070 0.00000 -0.00009 0.00023 0.00015 0.00085 D98 -3.13375 -0.00000 -0.00025 0.00018 -0.00008 -3.13383 D99 3.13951 0.00000 0.00025 0.00005 0.00030 3.13981 D100 0.00506 0.00000 0.00008 -0.00000 0.00008 0.00513 D101 3.13348 -0.00000 0.00063 -0.00058 0.00005 3.13353 D102 -0.01050 0.00000 -0.00066 0.00074 0.00008 -0.01043 D103 -0.00200 0.00001 -0.00042 0.00036 -0.00006 -0.00205 D104 3.13720 0.00001 -0.00172 0.00169 -0.00003 3.13718 D105 0.02876 0.00001 -0.00169 0.00240 0.00071 0.02947 D106 -3.13342 -0.00000 -0.00017 -0.00032 -0.00049 -3.13391 D107 -3.11907 -0.00000 -0.00062 0.00144 0.00081 -3.11825 D108 0.00194 -0.00002 0.00089 -0.00128 -0.00038 0.00156 D109 -3.14152 -0.00000 0.00028 -0.00016 0.00013 -3.14139 D110 -0.00139 0.00001 -0.00030 0.00078 0.00049 -0.00090 D111 0.00248 -0.00001 0.00159 -0.00149 0.00010 0.00258 D112 -3.14057 0.00000 0.00101 -0.00055 0.00046 -3.14011 D113 -3.13821 -0.00000 -0.00001 -0.00009 -0.00010 -3.13832 D114 -0.00166 0.00001 -0.00068 0.00073 0.00004 -0.00162 D115 0.00485 -0.00001 0.00057 -0.00104 -0.00047 0.00438 D116 3.14140 -0.00000 -0.00010 -0.00022 -0.00032 3.14108 D117 -0.00480 0.00000 -0.00011 0.00014 0.00003 -0.00477 D118 3.13358 0.00001 -0.00037 0.00040 0.00002 3.13360 D119 -3.14129 -0.00001 0.00057 -0.00069 -0.00012 -3.14141 D120 -0.00291 -0.00000 0.00031 -0.00043 -0.00013 -0.00303 D121 3.12270 -0.00000 0.00088 -0.00166 -0.00078 3.12192 D122 0.00151 0.00001 -0.00063 0.00103 0.00040 0.00191 D123 -0.01574 -0.00001 0.00113 -0.00191 -0.00078 -0.01652 D124 -3.13694 0.00001 -0.00038 0.00078 0.00040 -3.13653 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.027503 0.000006 NO RMS Displacement 0.005836 0.000004 NO Predicted change in Energy=-4.428385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903990 8.094648 6.702355 2 9 0 -1.704835 11.028902 3.030255 3 9 0 2.320695 9.177357 -0.074841 4 8 0 1.178359 8.321491 4.490030 5 7 0 1.076461 11.286517 4.986648 6 7 0 2.357775 11.071735 5.348512 7 7 0 2.165200 13.020793 4.222438 8 7 0 -0.479029 7.326150 6.510056 9 7 0 3.571032 4.014267 12.033732 10 6 0 2.966802 12.138844 4.869057 11 6 0 0.982816 12.445219 4.314335 12 6 0 0.040937 10.315325 5.239119 13 6 0 0.061870 9.135499 4.237640 14 6 0 -1.257141 8.316689 4.393250 15 6 0 -1.256254 7.086674 3.484829 16 6 0 -1.427274 7.891943 5.821345 17 6 0 -2.170880 7.368619 8.068848 18 6 0 -0.876100 7.026543 7.793192 19 6 0 2.822298 4.525217 11.311090 20 6 0 0.071084 6.385967 8.710587 21 6 0 -0.195260 6.295783 10.080672 22 6 0 0.700325 5.684576 10.936180 23 6 0 1.891510 5.154003 10.430564 24 6 0 2.171213 5.242582 9.064290 25 6 0 1.265796 5.853361 8.216936 26 6 0 0.189900 9.631899 2.809969 27 6 0 1.220431 9.176802 1.994038 28 6 0 1.316123 9.632734 0.692405 29 6 0 0.419969 10.535276 0.151494 30 6 0 -0.610130 10.999686 0.957565 31 6 0 -0.703139 10.541944 2.256434 32 1 0 4.025962 12.288621 4.997634 33 1 0 0.047880 12.819212 3.931590 34 1 0 0.998051 7.862780 5.328141 35 1 0 -2.086102 8.969844 4.121778 36 1 0 -2.727804 7.221532 8.977850 37 1 0 -1.103131 6.718493 10.486898 38 1 0 0.488586 5.621315 11.993515 39 1 0 3.091533 4.831899 8.675215 40 1 0 1.475297 5.917224 7.159635 41 1 0 1.939234 8.473264 2.382179 42 1 0 0.530529 10.866700 -0.870020 43 1 0 -1.336362 11.711047 0.593373 44 1 0 -0.913124 10.833730 5.202165 45 1 0 0.187327 9.921484 6.242056 46 1 0 -0.401758 6.454555 3.718810 47 1 0 -2.168293 6.509825 3.626409 48 1 0 -1.193746 7.384444 2.439703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850994 0.000000 3 F 8.625543 5.410613 0.000000 4 O 4.648807 4.215901 4.782833 0.000000 5 N 5.382905 3.410197 5.622752 3.008054 0.000000 6 N 6.195330 4.677708 5.744807 3.113175 1.348645 7 N 7.490900 4.512881 5.767389 4.809252 2.185655 8 N 2.551079 5.227043 7.390960 2.796093 4.519383 9 N 9.327326 12.573880 13.222647 9.010244 10.429281 10 C 7.360890 5.141727 5.799137 4.232538 2.076940 11 C 6.303758 3.298224 5.633268 4.132099 1.342894 12 C 3.968005 2.904477 5.893254 2.414588 1.441965 13 C 3.994311 2.857271 4.868422 1.404585 2.493449 14 C 2.844887 3.068271 5.788394 2.437427 3.823310 15 C 3.752802 3.993622 5.462305 2.909045 5.033458 16 C 1.731462 4.208055 7.103842 2.957403 4.299830 17 C 1.712271 6.245181 9.474463 4.993325 5.949378 18 C 2.538329 6.276244 8.760790 4.099825 5.462285 19 C 8.171392 11.461460 12.309892 7.977536 9.421342 20 C 3.975380 7.548304 9.488749 4.773406 6.236496 21 C 4.688940 8.624941 10.852094 6.102917 7.243878 22 C 6.060100 9.841253 11.664807 6.981023 8.180474 23 C 6.748612 10.110030 11.257670 6.769897 8.240647 24 C 6.282572 9.214924 9.951308 5.602615 7.372570 25 C 4.970356 7.906486 8.995295 4.470921 6.323748 26 C 5.204418 2.364353 3.615111 2.348792 2.874314 27 C 6.352177 3.614028 2.343255 2.638807 3.664333 28 C 7.502970 4.067065 1.343577 4.019987 4.607924 29 C 7.740746 3.611886 2.346898 4.929391 4.937009 30 C 6.834007 2.344201 3.602288 4.780140 4.377256 31 C 5.531656 1.356216 4.054691 3.668706 3.342967 32 H 8.277664 6.188659 6.190146 4.909647 3.115107 33 H 6.221912 2.662635 5.871992 4.671118 2.126095 34 H 4.143446 4.755018 5.715744 0.972295 3.441619 35 H 2.845046 2.361463 6.088886 3.348533 4.014570 36 H 2.443614 7.135574 10.548167 6.050499 6.850272 37 H 4.411310 8.633840 11.371848 6.613412 7.474638 38 H 6.754504 10.695472 12.714058 8.004312 9.029745 39 H 7.105210 9.657824 9.800035 5.775228 7.702476 40 H 4.912070 7.300292 7.980026 3.604921 5.806052 41 H 6.501084 4.497835 2.584223 2.246109 3.929634 42 H 8.764762 4.498367 2.586674 5.968912 5.897020 43 H 7.270176 2.557243 4.498907 5.744289 5.030190 44 H 3.703605 2.319933 6.406868 3.345562 2.051807 45 H 3.620144 3.888742 6.708814 2.571326 2.056678 46 H 4.225235 4.805909 5.405293 2.564566 5.209644 47 H 3.537564 4.581730 6.400469 3.902314 5.932576 48 H 4.647529 3.727202 4.678543 3.272427 5.183332 6 7 8 9 10 6 N 0.000000 7 N 2.259194 0.000000 8 N 4.840045 6.682372 0.000000 9 N 9.796530 12.004591 7.608059 0.000000 10 C 1.318906 1.355919 6.142365 10.849258 0.000000 11 C 2.201476 1.318243 5.758736 11.720448 2.082735 12 C 2.439644 3.586878 3.289500 9.916233 3.467399 13 C 3.202223 4.418115 2.954689 9.965957 4.225802 14 C 4.644397 5.819811 2.463228 10.009948 5.716377 15 C 5.693438 6.889425 3.132639 10.287183 6.728649 16 C 4.966008 6.462776 1.301389 8.866408 6.184733 17 C 6.451512 8.095896 2.300868 7.742192 7.706457 18 C 5.726952 7.611230 1.376178 6.843462 7.032360 19 C 8.867074 11.084024 6.464821 1.159260 9.974366 20 C 6.203944 8.279476 2.455383 5.377536 7.499208 21 C 7.191734 9.225857 3.727127 4.817128 8.443988 22 C 7.936665 10.051879 4.865821 3.497930 9.143548 23 C 7.814359 10.025075 5.070312 2.586491 8.993032 24 C 6.915261 9.162103 4.229557 3.505116 8.111188 25 C 6.054064 8.254515 2.850782 4.823309 7.321817 26 C 3.635521 4.169110 4.410735 11.316697 4.270340 27 C 4.017066 4.542535 5.167929 11.531372 4.482102 28 C 4.983483 4.965986 6.510604 12.856029 5.142933 29 C 5.572421 5.078997 7.178997 13.915471 5.595819 30 C 5.300384 4.737797 6.658995 13.746260 5.421429 31 C 4.383015 4.270507 5.337120 12.508983 4.779577 32 H 2.094463 2.144630 6.870842 10.870997 1.077397 33 H 3.224432 2.146689 6.090965 12.473346 3.140359 34 H 3.485205 5.402770 1.966381 8.148388 4.729848 35 H 5.066642 5.873150 3.314858 10.916040 6.011058 36 H 7.338887 8.954712 3.340351 7.700669 8.572670 37 H 7.571763 9.468075 4.071120 5.617235 8.803675 38 H 8.795283 10.860615 5.823321 3.476448 9.968833 39 H 7.109213 9.367140 4.863961 3.489710 8.239772 40 H 5.534249 7.717758 2.495278 5.636504 6.795578 41 H 3.965648 4.910971 4.919678 10.756296 4.547190 42 H 6.484675 5.765881 8.247437 14.923381 6.363236 43 H 6.055306 5.210229 7.414140 14.635736 6.081259 44 H 3.282811 3.901178 3.768572 10.643451 4.107081 45 H 2.613875 4.194826 2.692881 8.938019 3.811469 46 H 5.620436 7.068125 2.925185 9.532891 6.706818 47 H 6.652966 7.843923 3.440265 10.480971 7.720054 48 H 5.888173 6.799198 4.133037 11.229719 6.768769 11 12 13 14 15 11 C 0.000000 12 C 2.505755 0.000000 13 C 3.436317 1.547705 0.000000 14 C 4.697702 2.528844 1.560274 0.000000 15 C 5.866474 3.896720 2.549874 1.529106 0.000000 16 C 5.367675 2.892647 2.504416 1.499603 2.477299 17 C 7.057905 4.645705 4.773383 3.904328 4.682869 18 C 6.702243 4.263840 4.239037 3.656402 4.325520 19 C 10.726822 8.839126 8.883038 8.881081 9.189452 20 C 7.541407 5.243267 5.250454 4.912358 5.437037 21 C 8.511995 6.297074 6.501625 6.128492 6.727285 22 C 9.467572 7.371237 7.562205 7.319127 7.830499 23 C 9.560116 7.550826 7.586317 7.507713 7.866822 24 C 8.709325 6.700950 6.549862 6.559143 6.802838 25 C 7.665700 5.502435 5.296854 5.201324 5.502240 26 C 3.287340 2.527851 1.516921 2.516046 3.004158 27 C 4.015320 3.635655 2.525414 3.554487 3.567220 28 C 4.597777 4.771231 3.793295 4.695734 4.571343 29 C 4.614534 5.106463 4.334074 5.072211 5.080718 30 C 3.986847 4.384512 3.832188 4.406930 4.702786 31 C 3.271063 3.082436 2.547254 3.134432 3.708609 32 H 3.122845 4.453385 5.121894 6.637221 7.566415 33 H 1.077251 2.824736 3.696432 4.710513 5.895961 34 H 4.693270 2.634192 1.919751 2.483132 3.013641 35 H 4.640427 2.753736 2.157463 1.089718 2.154224 36 H 7.924896 5.587092 5.823671 4.937690 5.688315 37 H 8.674508 6.464153 6.800910 6.301626 7.013414 38 H 10.284927 8.237474 8.525560 8.250856 8.808490 39 H 9.023669 7.154080 6.884178 7.027799 7.136342 40 H 7.138136 5.008898 4.570900 4.569085 4.725800 41 H 4.519335 3.893434 2.721357 3.779647 3.653712 42 H 5.438182 6.153478 5.413398 6.115581 6.037043 43 H 4.445577 5.042613 4.676450 5.095783 5.454517 44 H 2.641917 1.086436 2.182868 2.666119 4.136111 45 H 3.273859 1.087393 2.156664 2.842524 4.209795 46 H 6.177358 4.172872 2.769764 2.157334 1.088341 47 H 6.755119 4.686509 3.498770 2.164024 1.088400 48 H 5.819202 4.236890 2.806303 2.165512 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.424477 0.000000 18 C 2.222812 1.367281 0.000000 19 C 7.715634 6.597643 5.684223 0.000000 20 C 3.586190 2.530580 1.465984 4.218316 0.000000 21 C 4.712478 3.016867 2.496020 3.708705 1.398644 22 C 5.963278 4.393337 3.763558 2.446925 2.416849 23 C 6.305200 5.194732 4.256971 1.427257 2.791059 24 C 5.521315 4.936062 3.752909 2.446760 2.417226 25 C 4.140930 3.758813 2.478635 3.709509 1.398105 26 C 3.835503 6.192861 5.723351 10.260447 6.735539 27 C 4.827989 7.188451 6.530638 10.536160 7.363544 28 C 6.071458 8.467427 7.875230 11.879048 8.739729 29 C 6.522784 8.912054 8.508028 12.900720 9.518222 30 C 5.829420 8.135781 7.910904 12.684471 9.047641 31 C 4.500607 6.782950 6.560766 11.428758 7.715417 32 H 7.053159 8.487615 7.715881 10.078640 8.016757 33 H 5.479528 7.193661 7.022872 11.443110 8.014112 34 H 2.475136 4.218742 3.207523 7.089632 3.805414 35 H 2.117652 4.260337 4.326639 9.774114 5.690961 36 H 3.479132 1.076144 2.206863 6.596799 2.933150 37 H 4.821767 2.722079 2.720752 4.571515 2.155141 38 H 6.849961 5.052607 4.634625 2.667086 3.396560 39 H 6.158577 5.873297 4.619149 2.667279 3.396983 40 H 3.757054 4.028377 2.676014 4.581122 2.144058 41 H 4.847594 7.102920 6.268825 9.802670 6.920660 42 H 7.580008 9.971837 9.580013 13.922860 10.586599 43 H 6.474991 8.685380 8.601965 13.557288 9.809513 44 H 3.049893 4.669776 4.605374 9.543044 5.749807 45 H 2.627350 3.926248 3.452185 7.858618 4.313587 46 H 2.745618 4.784155 4.141589 8.471104 5.014591 47 H 2.697611 4.524688 4.393045 9.375447 5.556889 48 H 3.427476 5.713345 5.374833 10.149152 6.474622 21 22 23 24 25 21 C 0.000000 22 C 1.381138 0.000000 23 C 2.404308 1.398598 0.000000 24 C 2.782528 2.421331 1.397421 0.000000 25 C 2.409136 2.782541 2.404323 1.382332 0.000000 26 C 8.008816 9.048602 9.001139 7.893556 6.683576 27 C 8.700465 9.613951 9.370605 8.146811 7.054911 28 C 10.077653 10.995549 10.734145 9.491737 8.420496 29 C 10.813897 11.828666 11.695419 10.512725 9.364139 30 C 10.272775 11.381584 11.409116 10.324685 9.094076 31 C 8.916643 10.044985 10.128106 9.093517 7.834992 32 H 8.920207 9.483649 9.218210 8.344127 7.706814 33 H 8.968024 10.019631 10.217195 9.394599 8.268651 34 H 5.144513 6.023563 5.845551 4.711746 3.529105 35 H 6.799581 8.061838 8.377519 7.513031 6.141498 36 H 2.913246 4.236668 5.265275 5.284324 4.289490 37 H 1.080709 2.126803 3.379153 3.863089 3.393080 38 H 2.140449 1.080181 2.151602 3.399269 3.862700 39 H 3.862807 3.399544 2.150595 1.080291 2.141663 40 H 3.386226 3.862253 3.384482 2.137090 1.079747 41 H 8.280355 9.081994 8.706106 7.425748 6.431314 42 H 11.888553 12.894557 12.735399 11.533129 10.404179 43 H 10.983444 12.142492 12.254971 11.220542 9.960041 44 H 6.701352 7.873750 8.213491 7.462579 6.216157 45 H 5.294058 6.344238 6.570899 5.813169 4.648964 46 H 6.367192 7.341518 7.210975 6.055016 4.834802 47 H 6.752495 7.895743 8.038457 7.071618 5.770343 48 H 7.782452 8.869452 8.851414 7.732766 6.462970 26 27 28 29 30 26 C 0.000000 27 C 1.390989 0.000000 28 C 2.398428 1.382491 0.000000 29 C 2.817181 2.425110 1.382121 0.000000 30 C 2.437682 2.783548 2.376830 1.387996 0.000000 31 C 1.390001 2.373308 2.711138 2.385831 1.380304 32 H 5.153583 5.155193 5.738638 6.289871 6.283061 33 H 3.381889 4.289072 4.717458 4.432149 3.548024 34 H 3.181836 3.590592 4.972320 5.854408 5.615013 35 H 2.709123 3.937419 4.875978 4.949154 4.038687 36 H 7.236410 8.257437 9.529735 9.939514 9.115041 37 H 8.312346 9.141711 10.501318 11.122420 10.458482 38 H 10.025543 10.637980 12.020457 12.821278 12.325836 39 H 8.115453 8.186411 9.482898 10.598093 10.550168 40 H 5.862648 6.113362 7.460256 8.458969 8.285294 41 H 2.141403 1.078098 2.141956 3.396470 3.861553 42 H 3.896547 3.396255 2.140327 1.079609 2.158438 43 H 3.400828 3.862830 3.371182 2.159258 1.079853 44 H 2.895456 4.193990 5.172028 5.232159 4.258636 45 H 3.444284 4.434807 5.670643 6.125832 5.452000 46 H 3.357315 3.607902 4.712861 5.482085 5.322227 47 H 3.996873 4.610949 5.522870 5.914253 5.450638 48 H 2.665075 3.039640 3.795694 4.215177 3.950610 31 32 33 34 35 31 C 0.000000 32 H 5.738419 0.000000 33 H 2.925086 4.152483 0.000000 34 H 4.416713 5.372667 5.236354 0.000000 35 H 2.804210 7.009902 4.405415 3.491833 0.000000 36 H 7.765426 9.334392 8.031388 5.254861 5.200944 37 H 9.084013 9.352323 9.028602 5.686574 6.822724 38 H 10.974677 10.291178 10.816588 7.050597 8.933415 39 H 9.391747 8.366628 9.775632 4.977129 8.041411 40 H 7.083431 7.195473 7.752112 2.714281 5.588437 41 H 3.358182 5.074642 4.986498 3.152334 4.413176 42 H 3.376702 6.976336 5.205834 6.903573 5.946668 43 H 2.129212 6.963163 3.779928 6.532739 4.530557 44 H 2.967586 5.152971 2.545590 3.534828 2.452995 45 H 4.130749 4.678359 3.708710 2.393904 3.251104 46 H 4.351565 7.434811 6.384067 2.555877 3.053862 47 H 4.503498 8.581582 6.694246 3.840848 2.510745 48 H 3.200639 7.605216 5.770968 3.657301 2.477735 36 37 38 39 40 36 H 0.000000 37 H 2.273727 0.000000 38 H 4.690426 2.450971 0.000000 39 H 6.298144 4.943343 4.290644 0.000000 40 H 4.761637 4.284974 4.942424 2.467212 0.000000 41 H 8.176243 8.832988 10.129944 7.361361 5.438075 42 H 10.994750 12.200657 13.891952 11.579684 9.479728 43 H 9.612040 11.084305 13.052912 11.499787 9.197261 44 H 5.531441 6.700722 8.675050 8.007580 5.805883 45 H 4.824137 5.472030 7.187592 6.344963 4.305219 46 H 5.801401 6.809449 8.364075 6.277106 3.956177 47 H 5.427477 6.945821 8.823657 7.481421 5.109855 48 H 6.717682 8.075212 9.859725 7.985031 5.617320 41 42 43 44 45 41 H 0.000000 42 H 4.276655 0.000000 43 H 4.940910 2.517880 0.000000 44 H 4.654038 6.241526 4.710603 0.000000 45 H 4.479417 7.182816 6.118153 1.767642 0.000000 46 H 3.367790 6.433781 6.186480 4.651775 4.328208 47 H 4.719638 6.817908 6.078168 4.770180 4.902038 48 H 3.317288 5.104262 4.706247 4.428038 4.775125 46 47 48 46 H 0.000000 47 H 1.769813 0.000000 48 H 1.768630 1.767193 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387531 0.0704144 0.0657621 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3290439563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2892052974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.006946 -0.000417 0.001867 Rot= 1.000000 0.000047 -0.000095 0.000147 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2180. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3101 1486. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55782600 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045405 0.000023285 0.000026323 2 9 0.000031087 -0.000074227 -0.000060759 3 9 0.000027317 -0.000012525 -0.000009734 4 8 -0.000057716 -0.000068180 0.000002586 5 7 0.000116464 0.000076657 -0.000070456 6 7 0.000025519 -0.000084842 0.000034767 7 7 -0.000040215 0.000126922 -0.000071027 8 7 0.000003312 -0.000023794 -0.000035599 9 7 0.000305265 -0.000036111 -0.000181595 10 6 -0.000157821 -0.000087972 0.000056417 11 6 0.000081636 -0.000015967 -0.000033571 12 6 -0.000022611 -0.000046744 0.000079055 13 6 0.000096414 0.000047798 0.000009185 14 6 -0.000131249 -0.000029322 -0.000019494 15 6 0.000045607 0.000013986 -0.000018970 16 6 0.000080963 0.000009757 0.000002481 17 6 0.000024234 0.000050131 -0.000025993 18 6 -0.000010063 -0.000020971 0.000013950 19 6 -0.000614092 0.000046484 0.000433030 20 6 -0.000005344 0.000017898 -0.000039981 21 6 -0.000014743 -0.000030347 0.000002007 22 6 0.000012462 -0.000008586 0.000132040 23 6 0.000302775 -0.000033995 -0.000306109 24 6 -0.000007520 0.000009749 -0.000006332 25 6 0.000030777 0.000023981 -0.000029690 26 6 -0.000041921 0.000066829 0.000063170 27 6 -0.000005513 0.000014735 -0.000052816 28 6 0.000021922 -0.000025316 0.000031460 29 6 -0.000056484 0.000029015 0.000020059 30 6 0.000012405 0.000019541 -0.000046393 31 6 -0.000005776 0.000014477 0.000082836 32 1 -0.000011927 -0.000012904 -0.000007956 33 1 -0.000012682 -0.000003041 0.000004068 34 1 0.000027421 0.000014944 0.000015746 35 1 -0.000009091 0.000019085 -0.000006931 36 1 -0.000013009 0.000019050 -0.000015922 37 1 0.000015934 -0.000037593 0.000016660 38 1 -0.000006694 0.000002902 -0.000010897 39 1 -0.000015122 0.000004081 -0.000015069 40 1 -0.000008133 -0.000010863 0.000015979 41 1 0.000003568 -0.000020765 -0.000015236 42 1 -0.000004113 0.000002429 -0.000008739 43 1 0.000008174 -0.000002129 0.000000999 44 1 0.000066591 -0.000028056 0.000038094 45 1 -0.000011099 0.000038808 0.000012586 46 1 -0.000018752 -0.000011099 -0.000003916 47 1 -0.000004895 0.000021704 -0.000004534 48 1 -0.000007856 0.000011098 0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614092 RMS 0.000088491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726346 RMS 0.000056607 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.26D-07 DEPred=-4.43D-06 R= 9.62D-02 Trust test= 9.62D-02 RLast= 3.07D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00370 0.00383 0.00747 0.00928 Eigenvalues --- 0.01078 0.01228 0.01354 0.01669 0.01733 Eigenvalues --- 0.01739 0.01844 0.01885 0.01921 0.02113 Eigenvalues --- 0.02123 0.02160 0.02184 0.02192 0.02225 Eigenvalues --- 0.02227 0.02230 0.02254 0.02255 0.02262 Eigenvalues --- 0.02267 0.02281 0.02296 0.02299 0.02315 Eigenvalues --- 0.02317 0.02326 0.02398 0.02497 0.02547 Eigenvalues --- 0.02593 0.03436 0.04540 0.04859 0.04968 Eigenvalues --- 0.05346 0.05462 0.05640 0.05699 0.05920 Eigenvalues --- 0.06726 0.07075 0.08087 0.09682 0.12785 Eigenvalues --- 0.15799 0.15838 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16035 0.16085 0.16149 0.17158 Eigenvalues --- 0.18824 0.19255 0.21097 0.22011 0.22397 Eigenvalues --- 0.22573 0.22988 0.23310 0.23533 0.23780 Eigenvalues --- 0.24042 0.24458 0.24591 0.24775 0.24998 Eigenvalues --- 0.24999 0.25016 0.25202 0.25963 0.26364 Eigenvalues --- 0.26858 0.29079 0.29510 0.30081 0.30904 Eigenvalues --- 0.31128 0.33580 0.34855 0.34898 0.34975 Eigenvalues --- 0.35024 0.35071 0.35139 0.35460 0.35845 Eigenvalues --- 0.35948 0.35952 0.35996 0.36014 0.36038 Eigenvalues --- 0.36219 0.36294 0.36378 0.36478 0.37655 Eigenvalues --- 0.38651 0.39596 0.41342 0.42186 0.42920 Eigenvalues --- 0.43472 0.44139 0.44601 0.46103 0.46785 Eigenvalues --- 0.47269 0.47352 0.47472 0.47850 0.47975 Eigenvalues --- 0.48460 0.48881 0.49029 0.50066 0.53014 Eigenvalues --- 0.53130 0.53659 0.54503 0.56601 0.60239 Eigenvalues --- 0.64319 0.67039 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.60368944D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94414 1.56928 -0.66026 -0.29008 -0.56458 RFO-DIIS coefs: -0.01273 0.02131 0.07214 -0.07923 Iteration 1 RMS(Cart)= 0.00453237 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27199 0.00002 0.00001 -0.00005 -0.00005 3.27194 R2 3.23572 -0.00003 -0.00013 0.00005 -0.00008 3.23564 R3 2.56288 -0.00008 0.00008 -0.00013 -0.00005 2.56283 R4 2.53899 0.00003 -0.00017 0.00006 -0.00010 2.53889 R5 2.65428 0.00001 -0.00019 -0.00002 -0.00021 2.65407 R6 1.83737 0.00000 -0.00007 0.00007 -0.00001 1.83736 R7 2.54857 -0.00009 0.00071 -0.00081 -0.00010 2.54847 R8 2.53770 0.00002 -0.00028 0.00041 0.00012 2.53783 R9 2.72492 0.00000 -0.00008 -0.00006 -0.00014 2.72478 R10 2.49237 -0.00004 0.00012 -0.00015 -0.00002 2.49235 R11 2.56232 0.00008 -0.00015 0.00018 0.00003 2.56235 R12 2.49112 -0.00008 0.00069 -0.00084 -0.00015 2.49097 R13 2.45927 0.00002 -0.00006 0.00011 0.00005 2.45932 R14 2.60060 0.00003 0.00001 0.00003 0.00005 2.60065 R15 2.19068 0.00010 -0.00001 0.00006 0.00005 2.19073 R16 2.03599 -0.00002 0.00026 -0.00028 -0.00002 2.03596 R17 2.03571 0.00001 0.00001 -0.00005 -0.00004 2.03567 R18 2.92474 0.00001 -0.00036 0.00046 0.00010 2.92484 R19 2.05307 -0.00007 -0.00003 -0.00008 -0.00011 2.05295 R20 2.05488 -0.00000 0.00008 -0.00006 0.00002 2.05489 R21 2.94849 0.00002 0.00003 0.00032 0.00034 2.94883 R22 2.86656 -0.00000 0.00069 -0.00054 0.00016 2.86672 R23 2.88959 -0.00000 -0.00006 0.00002 -0.00004 2.88955 R24 2.83384 -0.00003 0.00008 -0.00003 0.00006 2.83389 R25 2.05927 0.00002 -0.00000 -0.00010 -0.00010 2.05917 R26 2.05667 -0.00001 0.00002 -0.00002 0.00000 2.05667 R27 2.05678 -0.00001 -0.00014 0.00006 -0.00008 2.05669 R28 2.05699 -0.00000 0.00008 -0.00004 0.00004 2.05704 R29 2.58379 0.00002 0.00006 0.00000 0.00006 2.58384 R30 2.03362 -0.00001 0.00007 -0.00008 -0.00001 2.03361 R31 2.77031 0.00004 -0.00016 0.00023 0.00008 2.77038 R32 2.69713 -0.00005 -0.00013 -0.00002 -0.00015 2.69697 R33 2.64305 0.00006 0.00018 -0.00001 0.00017 2.64323 R34 2.64204 0.00003 0.00026 -0.00007 0.00019 2.64222 R35 2.60997 0.00000 -0.00027 0.00016 -0.00012 2.60986 R36 2.04224 -0.00002 -0.00002 -0.00005 -0.00007 2.04218 R37 2.64297 0.00000 0.00030 -0.00014 0.00016 2.64313 R38 2.04125 -0.00001 0.00007 -0.00005 0.00001 2.04126 R39 2.64074 0.00003 0.00013 -0.00007 0.00006 2.64080 R40 2.61223 0.00002 -0.00023 0.00017 -0.00007 2.61216 R41 2.04145 -0.00001 0.00011 -0.00007 0.00003 2.04149 R42 2.04043 -0.00002 -0.00001 -0.00005 -0.00006 2.04037 R43 2.62859 0.00005 0.00013 -0.00007 0.00006 2.62865 R44 2.62672 -0.00004 0.00005 0.00001 0.00006 2.62678 R45 2.61253 -0.00002 0.00023 -0.00016 0.00007 2.61260 R46 2.03731 0.00001 -0.00012 0.00014 0.00002 2.03733 R47 2.61183 0.00004 0.00001 0.00004 0.00005 2.61188 R48 2.62293 -0.00003 -0.00001 -0.00002 -0.00003 2.62290 R49 2.04017 0.00001 0.00003 -0.00000 0.00003 2.04020 R50 2.60840 0.00003 -0.00003 0.00005 0.00002 2.60841 R51 2.04063 -0.00001 0.00001 -0.00002 -0.00001 2.04061 A1 1.56207 -0.00002 0.00022 -0.00018 0.00004 1.56211 A2 1.85553 0.00003 -0.00035 0.00027 -0.00008 1.85545 A3 1.91558 0.00008 -0.00143 0.00149 0.00006 1.91564 A4 2.12709 -0.00002 0.00145 -0.00137 0.00008 2.12716 A5 2.23791 -0.00007 0.00002 -0.00009 -0.00008 2.23783 A6 1.78474 -0.00012 0.00268 -0.00280 -0.00012 1.78462 A7 1.78546 -0.00011 0.00209 -0.00217 -0.00009 1.78537 A8 1.95827 -0.00002 -0.00023 0.00021 -0.00002 1.95825 A9 2.01156 0.00013 -0.00298 0.00312 0.00014 2.01171 A10 2.12122 -0.00007 0.00154 -0.00166 -0.00012 2.12110 A11 2.15037 -0.00006 0.00144 -0.00146 -0.00002 2.15035 A12 1.92740 0.00002 -0.00036 0.00037 0.00001 1.92741 A13 2.13880 -0.00002 -0.00021 0.00038 0.00017 2.13897 A14 2.21692 0.00000 0.00057 -0.00076 -0.00019 2.21673 A15 1.97189 -0.00009 -0.00043 0.00023 -0.00020 1.97169 A16 1.87895 -0.00000 0.00036 -0.00050 -0.00014 1.87881 A17 1.88468 0.00004 0.00074 -0.00035 0.00039 1.88507 A18 1.93223 0.00002 -0.00060 0.00048 -0.00012 1.93211 A19 1.89536 0.00007 0.00010 0.00015 0.00025 1.89561 A20 1.89908 -0.00003 -0.00013 -0.00005 -0.00018 1.89889 A21 1.91374 0.00001 -0.00026 0.00044 0.00018 1.91392 A22 1.92829 0.00001 -0.00029 0.00009 -0.00021 1.92808 A23 1.86678 0.00002 0.00141 -0.00161 -0.00020 1.86658 A24 1.90084 0.00002 -0.00072 0.00083 0.00012 1.90095 A25 1.93980 -0.00001 -0.00058 0.00042 -0.00016 1.93964 A26 1.91447 -0.00005 0.00047 -0.00021 0.00026 1.91472 A27 1.94164 -0.00002 -0.00024 -0.00011 -0.00035 1.94129 A28 1.91721 -0.00002 -0.00065 0.00035 -0.00031 1.91690 A29 1.87936 0.00000 0.00038 -0.00001 0.00037 1.87973 A30 1.91557 0.00004 0.00014 0.00019 0.00033 1.91590 A31 1.91196 -0.00001 0.00007 -0.00015 -0.00007 1.91189 A32 1.89727 -0.00000 0.00031 -0.00028 0.00003 1.89730 A33 1.91765 0.00003 -0.00025 0.00029 0.00004 1.91769 A34 1.92684 -0.00002 -0.00017 0.00004 -0.00012 1.92671 A35 1.92878 -0.00001 0.00033 -0.00029 0.00003 1.92882 A36 1.89877 -0.00000 0.00002 -0.00000 0.00002 1.89879 A37 1.89675 0.00000 -0.00004 0.00005 0.00001 1.89677 A38 1.89442 0.00000 0.00011 -0.00009 0.00002 1.89443 A39 1.98565 0.00003 -0.00001 0.00001 -0.00000 1.98565 A40 2.15096 -0.00007 0.00074 -0.00049 0.00025 2.15121 A41 2.14653 0.00004 -0.00071 0.00048 -0.00024 2.14630 A42 1.92905 0.00004 -0.00036 0.00037 0.00000 1.92905 A43 2.10655 -0.00005 -0.00011 -0.00022 -0.00032 2.10623 A44 2.24744 0.00000 0.00047 -0.00014 0.00033 2.24776 A45 1.98968 -0.00002 0.00040 -0.00041 -0.00002 1.98967 A46 2.08540 0.00003 -0.00044 0.00029 -0.00015 2.08524 A47 2.20807 -0.00000 0.00005 0.00012 0.00017 2.20824 A48 2.11548 0.00000 0.00001 0.00009 0.00010 2.11558 A49 2.09164 0.00002 -0.00015 0.00014 -0.00002 2.09163 A50 2.07606 -0.00002 0.00014 -0.00023 -0.00009 2.07597 A51 2.10811 0.00003 -0.00010 0.00015 0.00005 2.10816 A52 2.09782 0.00001 0.00042 -0.00009 0.00032 2.09815 A53 2.07716 -0.00005 -0.00031 -0.00005 -0.00036 2.07679 A54 2.09004 -0.00003 -0.00005 0.00001 -0.00004 2.09001 A55 2.10033 0.00000 -0.00016 0.00006 -0.00010 2.10023 A56 2.09278 0.00002 0.00021 -0.00007 0.00014 2.09292 A57 2.09386 -0.00017 -0.00015 -0.00003 -0.00018 2.09368 A58 2.09506 0.00015 0.00000 0.00011 0.00012 2.09518 A59 2.09426 0.00002 0.00014 -0.00008 0.00006 2.09432 A60 2.09005 0.00000 -0.00010 0.00004 -0.00006 2.08999 A61 2.09272 0.00002 0.00022 -0.00007 0.00015 2.09288 A62 2.10041 -0.00002 -0.00012 0.00003 -0.00010 2.10031 A63 2.10783 -0.00000 -0.00004 0.00011 0.00007 2.10790 A64 2.08176 0.00000 0.00026 -0.00015 0.00011 2.08187 A65 2.09358 -0.00000 -0.00022 0.00003 -0.00018 2.09340 A66 2.10312 0.00003 0.00048 -0.00072 -0.00024 2.10288 A67 2.13509 -0.00001 -0.00030 0.00063 0.00033 2.13542 A68 2.04496 -0.00002 -0.00019 0.00009 -0.00009 2.04487 A69 2.08939 0.00002 0.00011 0.00003 0.00013 2.08952 A70 2.09010 0.00001 -0.00020 0.00005 -0.00015 2.08996 A71 2.10369 -0.00002 0.00009 -0.00008 0.00001 2.10370 A72 2.06875 -0.00001 0.00013 -0.00006 0.00008 2.06882 A73 2.07445 0.00002 -0.00003 0.00010 0.00007 2.07452 A74 2.13999 -0.00001 -0.00011 -0.00004 -0.00015 2.13984 A75 2.06282 0.00000 0.00005 0.00002 0.00008 2.06290 A76 2.09945 0.00000 -0.00008 0.00000 -0.00007 2.09937 A77 2.12091 -0.00000 0.00003 -0.00003 -0.00000 2.12090 A78 2.07777 -0.00000 -0.00001 0.00003 0.00001 2.07778 A79 2.12195 -0.00000 -0.00002 -0.00001 -0.00003 2.12192 A80 2.08347 0.00000 0.00004 -0.00002 0.00002 2.08348 A81 2.07418 -0.00001 -0.00015 0.00028 0.00013 2.07430 A82 2.05738 -0.00000 0.00001 -0.00015 -0.00014 2.05724 A83 2.15143 0.00002 0.00015 -0.00013 0.00002 2.15145 A84 3.13285 0.00073 0.00422 0.00332 0.00754 3.14038 A85 3.14418 -0.00016 -0.00185 0.00134 -0.00051 3.14367 D1 0.00054 -0.00000 0.00053 -0.00047 0.00006 0.00060 D2 3.13312 -0.00001 0.00196 -0.00072 0.00124 3.13436 D3 0.00554 0.00000 -0.00062 0.00044 -0.00017 0.00537 D4 -3.11869 -0.00000 -0.00059 -0.00004 -0.00062 -3.11932 D5 1.23821 -0.00001 0.00131 -0.00045 0.00086 1.23907 D6 -0.85701 -0.00004 0.00255 -0.00182 0.00073 -0.85628 D7 -2.93983 -0.00001 0.00131 -0.00065 0.00066 -2.93917 D8 0.00614 0.00002 -0.00028 0.00027 -0.00001 0.00613 D9 3.07614 0.00001 0.00015 0.00059 0.00075 3.07689 D10 -0.00793 -0.00002 0.00032 -0.00023 0.00009 -0.00784 D11 -3.13774 -0.00000 -0.00026 0.00122 0.00096 -3.13678 D12 -3.07213 -0.00001 -0.00022 -0.00052 -0.00074 -3.07286 D13 0.08125 -0.00000 -0.00080 0.00093 0.00013 0.08138 D14 -1.35581 -0.00004 0.00247 -0.00004 0.00243 -1.35338 D15 2.78844 -0.00001 0.00326 -0.00045 0.00281 2.79125 D16 0.74071 0.00001 0.00283 0.00006 0.00289 0.74360 D17 1.69998 -0.00004 0.00295 0.00040 0.00335 1.70333 D18 -0.43895 -0.00001 0.00373 -0.00001 0.00372 -0.43523 D19 -2.48668 0.00001 0.00331 0.00050 0.00380 -2.48287 D20 -0.00260 -0.00001 0.00018 -0.00025 -0.00007 -0.00267 D21 3.13049 0.00000 -0.00035 0.00044 0.00009 3.13058 D22 -0.00193 0.00001 -0.00001 0.00013 0.00012 -0.00181 D23 -3.13486 -0.00001 0.00053 -0.00057 -0.00004 -3.13490 D24 0.00581 0.00001 -0.00017 0.00005 -0.00012 0.00569 D25 3.13497 -0.00001 0.00043 -0.00146 -0.00104 3.13393 D26 -0.00650 0.00001 -0.00028 0.00036 0.00008 -0.00642 D27 -3.13910 0.00001 -0.00173 0.00062 -0.00111 -3.14021 D28 0.01102 -0.00001 -0.00021 -0.00001 -0.00022 0.01080 D29 -3.13954 -0.00000 0.00008 0.00025 0.00033 -3.13920 D30 1.24156 0.00006 0.00354 -0.00059 0.00295 1.24451 D31 -2.92974 0.00008 0.00258 0.00030 0.00288 -2.92686 D32 -0.81869 0.00003 0.00232 0.00086 0.00318 -0.81552 D33 -2.93272 0.00000 0.00328 -0.00072 0.00255 -2.93016 D34 -0.82083 0.00003 0.00231 0.00017 0.00248 -0.81835 D35 1.29022 -0.00002 0.00205 0.00073 0.00278 1.29300 D36 -0.84883 0.00002 0.00282 -0.00040 0.00241 -0.84642 D37 1.26305 0.00004 0.00185 0.00049 0.00234 1.26540 D38 -2.90908 -0.00001 0.00159 0.00105 0.00264 -2.90645 D39 -0.97950 -0.00002 0.00055 0.00051 0.00105 -0.97844 D40 1.14507 0.00001 0.00012 0.00091 0.00103 1.14610 D41 -3.07472 0.00000 0.00036 0.00076 0.00112 -3.07361 D42 -3.08246 -0.00004 0.00150 -0.00062 0.00088 -3.08157 D43 -0.95789 -0.00001 0.00108 -0.00022 0.00086 -0.95703 D44 1.10550 -0.00002 0.00132 -0.00037 0.00095 1.10645 D45 1.07423 -0.00001 0.00238 -0.00154 0.00084 1.07508 D46 -3.08439 0.00002 0.00196 -0.00114 0.00082 -3.08357 D47 -1.02099 0.00001 0.00219 -0.00129 0.00091 -1.02009 D48 0.08561 -0.00002 -0.00091 -0.00014 -0.00104 0.08457 D49 -3.06231 -0.00004 -0.00109 -0.00010 -0.00119 -3.06350 D50 2.17406 -0.00001 -0.00068 -0.00036 -0.00103 2.17303 D51 -0.97386 -0.00002 -0.00086 -0.00032 -0.00118 -0.97504 D52 -2.00611 -0.00002 -0.00164 0.00082 -0.00082 -2.00693 D53 1.12916 -0.00003 -0.00182 0.00085 -0.00097 1.12819 D54 1.01740 0.00001 -0.00081 0.00130 0.00049 1.01789 D55 3.11163 0.00001 -0.00104 0.00151 0.00047 3.11210 D56 -1.07557 -0.00000 -0.00081 0.00124 0.00043 -1.07514 D57 -1.10812 0.00001 0.00008 0.00081 0.00089 -1.10723 D58 0.98612 0.00002 -0.00016 0.00102 0.00086 0.98698 D59 3.08210 0.00000 0.00008 0.00075 0.00083 3.08292 D60 3.09321 -0.00000 -0.00044 0.00113 0.00069 3.09390 D61 -1.09574 -0.00000 -0.00067 0.00134 0.00067 -1.09507 D62 1.00024 -0.00002 -0.00044 0.00107 0.00063 1.00087 D63 2.30006 -0.00001 -0.00388 0.00069 -0.00318 2.29688 D64 -0.85137 -0.00001 -0.00230 0.00042 -0.00189 -0.85326 D65 -1.84307 -0.00001 -0.00451 0.00091 -0.00360 -1.84667 D66 1.28869 -0.00002 -0.00294 0.00063 -0.00231 1.28638 D67 0.24778 0.00000 -0.00415 0.00067 -0.00348 0.24430 D68 -2.90365 -0.00000 -0.00258 0.00040 -0.00218 -2.90583 D69 -0.01041 0.00000 0.00060 -0.00034 0.00026 -0.01016 D70 3.14089 -0.00000 0.00029 -0.00063 -0.00034 3.14055 D71 3.11204 0.00000 0.00056 0.00019 0.00074 3.11278 D72 -0.01985 0.00000 0.00024 -0.00010 0.00014 -0.01970 D73 2.92615 0.00005 0.00691 0.00116 0.00807 2.93422 D74 -0.21452 0.00005 0.00690 0.00136 0.00825 -0.20626 D75 -0.22563 0.00005 0.00724 0.00146 0.00870 -0.21693 D76 2.91689 0.00005 0.00723 0.00165 0.00888 2.92577 D77 3.13603 0.00000 0.00043 0.00029 0.00072 3.13675 D78 -0.02087 0.00001 0.00099 0.00030 0.00129 -0.01958 D79 -0.00649 0.00001 0.00044 0.00010 0.00054 -0.00594 D80 3.11980 0.00001 0.00100 0.00011 0.00111 3.12091 D81 -3.13909 -0.00000 -0.00047 -0.00020 -0.00067 -3.13976 D82 -0.00436 -0.00000 -0.00032 -0.00020 -0.00053 -0.00489 D83 0.00342 -0.00000 -0.00048 -0.00001 -0.00050 0.00292 D84 3.13814 -0.00001 -0.00034 -0.00002 -0.00035 3.13779 D85 0.00523 -0.00001 -0.00013 -0.00007 -0.00020 0.00502 D86 3.13868 0.00000 0.00015 -0.00010 0.00005 3.13873 D87 -3.12124 -0.00001 -0.00069 -0.00008 -0.00077 -3.12201 D88 0.01221 -0.00001 -0.00041 -0.00010 -0.00052 0.01170 D89 3.13807 0.00001 0.00013 -0.00020 -0.00007 3.13800 D90 -0.00086 0.00000 -0.00015 -0.00004 -0.00019 -0.00105 D91 0.00458 0.00000 -0.00014 -0.00018 -0.00032 0.00426 D92 -3.13434 -0.00000 -0.00042 -0.00002 -0.00044 -3.13478 D93 -3.14108 -0.00001 -0.00017 0.00029 0.00012 -3.14097 D94 0.00313 -0.00000 -0.00013 0.00015 0.00002 0.00315 D95 -0.00216 -0.00000 0.00011 0.00013 0.00024 -0.00193 D96 -3.14113 0.00000 0.00015 -0.00001 0.00014 -3.14099 D97 0.00085 0.00000 0.00021 -0.00010 0.00011 0.00096 D98 -3.13383 0.00000 0.00006 -0.00010 -0.00004 -3.13386 D99 3.13981 -0.00000 0.00017 0.00004 0.00021 3.14002 D100 0.00513 0.00000 0.00002 0.00004 0.00006 0.00519 D101 3.13353 0.00000 0.00011 -0.00007 0.00004 3.13356 D102 -0.01043 0.00000 -0.00007 0.00020 0.00013 -0.01030 D103 -0.00205 0.00001 0.00028 -0.00011 0.00017 -0.00188 D104 3.13718 0.00001 0.00010 0.00016 0.00026 3.13744 D105 0.02947 -0.00003 -0.00085 0.00068 -0.00017 0.02930 D106 -3.13391 0.00000 -0.00042 0.00027 -0.00016 -3.13406 D107 -3.11825 -0.00004 -0.00102 0.00071 -0.00031 -3.11857 D108 0.00156 -0.00001 -0.00060 0.00030 -0.00030 0.00126 D109 -3.14139 -0.00001 -0.00017 0.00016 -0.00001 -3.14141 D110 -0.00090 -0.00001 0.00037 -0.00030 0.00007 -0.00083 D111 0.00258 -0.00001 0.00001 -0.00012 -0.00010 0.00248 D112 -3.14011 -0.00001 0.00055 -0.00057 -0.00002 -3.14014 D113 -3.13832 -0.00000 -0.00017 0.00005 -0.00012 -3.13844 D114 -0.00162 0.00000 0.00029 -0.00022 0.00007 -0.00155 D115 0.00438 -0.00000 -0.00071 0.00051 -0.00020 0.00418 D116 3.14108 0.00001 -0.00025 0.00023 -0.00002 3.14107 D117 -0.00477 0.00001 0.00039 -0.00031 0.00008 -0.00469 D118 3.13360 0.00001 0.00060 -0.00038 0.00022 3.13382 D119 -3.14141 -0.00000 -0.00008 -0.00003 -0.00011 -3.14152 D120 -0.00303 0.00001 0.00014 -0.00010 0.00003 -0.00300 D121 3.12192 0.00003 0.00068 -0.00049 0.00019 3.12211 D122 0.00191 -0.00000 0.00026 -0.00009 0.00017 0.00209 D123 -0.01652 0.00003 0.00047 -0.00042 0.00005 -0.01647 D124 -3.13653 -0.00001 0.00005 -0.00002 0.00004 -3.13650 Item Value Threshold Converged? Maximum Force 0.000726 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.022241 0.000006 NO RMS Displacement 0.004531 0.000004 NO Predicted change in Energy=-5.521866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902813 8.100951 6.704870 2 9 0 -1.704249 11.028183 3.029529 3 9 0 2.323038 9.176592 -0.073316 4 8 0 1.177927 8.319256 4.489877 5 7 0 1.076579 11.286178 4.984729 6 7 0 2.359482 11.071453 5.340756 7 7 0 2.160726 13.023166 4.220152 8 7 0 -0.480405 7.324980 6.510424 9 7 0 3.575343 4.011481 12.026748 10 6 0 2.965606 12.140231 4.861369 11 6 0 0.979239 12.446516 4.315639 12 6 0 0.042627 10.314109 5.239833 13 6 0 0.062271 9.134405 4.238099 14 6 0 -1.257495 8.316486 4.393820 15 6 0 -1.256741 7.086153 3.485866 16 6 0 -1.427865 7.892769 5.822223 17 6 0 -2.170153 7.374524 8.071339 18 6 0 -0.876781 7.028046 7.794424 19 6 0 2.821088 4.523940 11.310908 20 6 0 0.069957 6.386124 8.711402 21 6 0 -0.199110 6.289741 10.080627 22 6 0 0.696465 5.678091 10.935729 23 6 0 1.890406 5.153031 10.430620 24 6 0 2.172695 5.247364 9.065231 25 6 0 1.267255 5.858593 8.218286 26 6 0 0.190753 9.631186 2.810512 27 6 0 1.221629 9.176030 1.994998 28 6 0 1.318174 9.632035 0.693414 29 6 0 0.422445 10.534872 0.152225 30 6 0 -0.608081 10.999257 0.957738 31 6 0 -0.701954 10.541302 2.256480 32 1 0 4.025182 12.290426 4.985865 33 1 0 0.042399 12.821277 3.938395 34 1 0 0.997010 7.859931 5.327516 35 1 0 -2.086155 8.969717 4.121831 36 1 0 -2.726471 7.230917 8.981262 37 1 0 -1.109334 6.707392 10.486723 38 1 0 0.482456 5.610067 11.992319 39 1 0 3.095017 4.840867 8.676450 40 1 0 1.478894 5.926849 7.161716 41 1 0 1.940016 8.472258 2.383504 42 1 0 0.533610 10.866397 -0.869207 43 1 0 -1.334062 11.710667 0.593160 44 1 0 -0.911890 10.831693 5.204944 45 1 0 0.191335 9.920461 6.242517 46 1 0 -0.402910 6.453470 3.720762 47 1 0 -2.169309 6.510116 3.627000 48 1 0 -1.193206 7.383464 2.440648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849058 0.000000 3 F 8.626142 5.410645 0.000000 4 O 4.648256 4.216378 4.782158 0.000000 5 N 5.379601 3.409160 5.620305 3.009613 0.000000 6 N 6.194871 4.675206 5.736201 3.113623 1.348592 7 N 7.486083 4.509499 5.766831 4.813046 2.185653 8 N 2.551078 5.227632 7.391441 2.796652 4.521397 9 N 9.328058 12.572118 13.215831 9.006051 10.428570 10 C 7.358846 5.138077 5.791990 4.234813 2.076788 11 C 6.297831 3.296491 5.635700 4.135711 1.342960 12 C 3.964847 2.906359 5.892688 2.414700 1.441892 13 C 3.993082 2.857906 4.868382 1.404474 2.493271 14 C 2.845079 3.068254 5.789240 2.437317 3.823107 15 C 3.755177 3.993508 5.463747 2.907953 5.033009 16 C 1.731438 4.207891 7.104566 2.957565 4.299868 17 C 1.712228 6.243888 9.474788 4.992897 5.947223 18 C 2.538318 6.276147 8.761074 4.099888 5.462754 19 C 8.171514 11.461461 12.308363 7.976896 9.422936 20 C 3.975445 7.548523 9.488644 4.773455 6.237941 21 C 4.688947 8.627645 10.853465 6.105051 7.249823 22 C 6.060134 9.843521 11.665519 6.982590 8.185935 23 C 6.748807 10.110148 11.256504 6.769419 8.242301 24 C 6.282917 9.212940 9.948592 5.599996 7.370159 25 C 4.970721 7.904283 8.993023 4.468095 6.320675 26 C 5.203632 2.364445 3.615212 2.348604 2.872439 27 C 6.352142 3.614068 2.343294 2.638256 3.662275 28 C 7.503236 4.067149 1.343523 4.019477 4.605425 29 C 7.740701 3.611795 2.346923 4.928989 4.934111 30 C 6.833410 2.344086 3.602310 4.779983 4.374592 31 C 5.530575 1.356190 4.054746 3.668720 3.340862 32 H 8.276702 6.184407 6.179690 4.911523 3.114928 33 H 6.213624 2.663082 5.880380 4.675655 2.126235 34 H 4.142923 4.755561 5.714974 0.972290 3.444270 35 H 2.844955 2.361410 6.089585 3.348551 4.014159 36 H 2.443362 7.133533 10.548392 6.049905 6.846941 37 H 4.411461 8.639033 11.375084 6.617539 7.484345 38 H 6.754381 10.699030 12.715635 8.006873 9.037562 39 H 7.105578 9.654199 9.795554 5.770773 7.697073 40 H 4.912716 7.295956 7.976158 3.599016 5.798580 41 H 6.501158 4.497863 2.584329 2.245217 3.928109 42 H 8.764892 4.498259 2.586684 5.968488 5.894031 43 H 7.269389 2.557092 4.498900 5.744228 5.027649 44 H 3.697364 2.323547 6.408131 3.345295 2.051600 45 H 3.619135 3.891475 6.707253 2.570791 2.056907 46 H 4.227127 4.806171 5.407515 2.563541 5.209757 47 H 3.541478 4.581068 6.401845 3.901479 5.932115 48 H 4.649852 3.727186 4.679668 3.270676 5.182224 6 7 8 9 10 6 N 0.000000 7 N 2.259301 0.000000 8 N 4.844495 6.685076 0.000000 9 N 9.799184 12.006437 7.606457 0.000000 10 C 1.318895 1.355937 6.146626 10.853157 0.000000 11 C 2.201530 1.318164 5.760015 11.719675 2.082615 12 C 2.439584 3.586793 3.289811 9.912891 3.467241 13 C 3.200810 4.418857 2.954992 9.962384 4.225258 14 C 4.644249 5.819556 2.463121 10.007546 5.716136 15 C 5.692126 6.889585 3.131723 10.283448 6.727847 16 C 4.967881 6.462630 1.301417 8.865248 6.186013 17 C 6.452980 8.092917 2.300903 7.743775 7.706613 18 C 5.730883 7.612051 1.376205 6.843511 7.035708 19 C 8.872752 11.088360 6.464544 1.159285 9.981249 20 C 6.209306 8.282087 2.455331 5.377563 7.504484 21 C 7.202606 9.233255 3.727894 4.819166 8.454840 22 C 7.947182 10.059481 4.866270 3.500836 9.154567 23 C 7.820132 10.029058 5.070112 2.586460 8.999643 24 C 6.915679 9.161770 4.228767 3.502201 8.112508 25 C 6.053680 8.253149 2.849807 4.821149 7.322039 26 C 3.630412 4.168142 4.411166 11.312628 4.266278 27 C 4.010167 4.542430 5.168402 11.525995 4.477055 28 C 4.975343 4.964629 6.511144 12.850288 5.135847 29 C 5.564251 5.075555 7.179502 13.910417 5.587565 30 C 5.293627 4.733481 6.659500 13.742381 5.413999 31 C 4.377923 4.267387 5.337589 12.505678 4.774203 32 H 2.094374 2.144625 6.876063 10.877377 1.077386 33 H 3.224496 2.146499 6.090808 12.470592 3.140198 34 H 3.488606 5.407354 1.966774 8.144820 4.734303 35 H 5.066237 5.871637 3.314962 10.914412 6.009939 36 H 7.339613 8.950028 3.340464 7.704065 8.571734 37 H 7.586744 9.479040 4.072826 5.620126 8.818474 38 H 8.808703 10.870933 5.824018 3.481755 9.982961 39 H 7.105496 9.363840 4.862729 3.484693 8.237251 40 H 5.527954 7.712030 2.493552 5.633141 6.790289 41 H 3.959433 4.912510 4.919975 10.750116 4.543751 42 H 6.476071 5.762008 8.247959 14.918032 6.354270 43 H 6.049010 5.204928 7.414647 14.632384 6.073654 44 H 3.282956 3.900428 3.766629 10.638965 4.106737 45 H 2.615112 4.194667 2.694352 8.934478 3.812024 46 H 5.619693 7.069832 2.923654 9.527813 6.707244 47 H 6.652270 7.843523 3.439555 10.478548 7.719405 48 H 5.885021 6.798656 4.132140 11.225090 6.766271 11 12 13 14 15 11 C 0.000000 12 C 2.505700 0.000000 13 C 3.437574 1.547759 0.000000 14 C 4.697471 2.529141 1.560456 0.000000 15 C 5.866994 3.896724 2.549703 1.529085 0.000000 16 C 5.366615 2.892130 2.504319 1.499632 2.477595 17 C 7.053301 4.642734 4.772277 3.904405 4.684446 18 C 6.701236 4.262564 4.238634 3.656382 4.325670 19 C 10.728160 8.837639 8.882122 8.880560 9.188303 20 C 7.541742 5.242290 5.250100 4.912223 5.436580 21 C 8.516423 6.299782 6.503504 6.129245 6.726345 22 C 9.471912 7.373154 7.563502 7.319540 7.829311 23 C 9.561283 7.549522 7.585561 7.507308 7.865819 24 C 8.706937 6.696474 6.547075 6.558033 6.802315 25 C 7.662528 5.497501 5.293848 5.200206 5.502114 26 C 3.288343 2.527831 1.517005 2.516490 3.004752 27 C 4.017487 3.635138 2.525340 3.555168 3.568276 28 C 4.599641 4.770972 3.793378 4.696567 4.572690 29 C 4.615021 5.106541 4.334212 5.072925 5.081977 30 C 3.986181 4.385110 3.832468 4.407455 4.703677 31 C 3.270532 3.083247 2.547589 3.134750 3.709075 32 H 3.122713 4.453209 5.120965 6.636972 7.565261 33 H 1.077232 2.824824 3.699086 4.710656 5.897813 34 H 4.696910 2.634677 1.919596 2.482543 3.011611 35 H 4.639217 2.754820 2.157864 1.089664 2.154111 36 H 7.918510 5.583213 5.822195 4.937710 5.690382 37 H 8.682278 6.470338 6.805024 6.303538 7.012645 38 H 10.291513 8.241208 8.527921 8.251625 8.807007 39 H 9.018819 7.147293 6.879752 7.026038 7.135914 40 H 7.131330 5.000454 4.565388 4.567212 4.726473 41 H 4.522275 3.892444 2.721008 3.780173 3.654551 42 H 5.438565 6.153573 5.413550 6.116335 6.038399 43 H 4.444062 5.043533 4.676799 5.096209 5.455259 44 H 2.641001 1.086377 2.182789 2.665264 4.135605 45 H 3.273316 1.087403 2.156904 2.844209 4.210624 46 H 6.179062 4.172603 2.769737 2.157348 1.088343 47 H 6.754881 4.686604 3.498612 2.163883 1.088355 48 H 5.819759 4.236909 2.805859 2.165535 1.088536 16 17 18 19 20 16 C 0.000000 17 C 2.424478 0.000000 18 C 2.222840 1.367311 0.000000 19 C 7.715457 6.597963 5.684227 0.000000 20 C 3.586197 2.530752 1.466023 4.218280 0.000000 21 C 4.713125 3.016455 2.496208 3.708536 1.398736 22 C 5.963684 4.393189 3.763679 2.446803 2.416910 23 C 6.305110 5.195130 4.257057 1.427176 2.791104 24 C 5.520807 4.936898 3.753010 2.446798 2.417329 25 C 4.140370 3.759709 2.478744 3.709448 1.398205 26 C 3.835677 6.192148 5.723228 10.259599 6.735393 27 C 4.828481 7.188291 6.530735 10.535008 7.363424 28 C 6.072105 8.467500 7.875464 11.877819 8.739687 29 C 6.523284 8.911887 8.508174 12.899652 9.518186 30 C 5.829710 8.135236 7.910941 12.683732 9.047654 31 C 4.500688 6.782084 6.560667 11.428173 7.715398 32 H 7.055112 8.489312 7.720744 10.088327 8.023978 33 H 5.477287 7.186357 7.019642 11.442066 8.012088 34 H 2.475042 4.218424 3.207610 7.089223 3.805552 35 H 2.117662 4.260318 4.326732 9.773884 5.691040 36 H 3.479074 1.076139 2.207056 6.597756 2.933685 37 H 4.823291 2.721117 2.721281 4.571101 2.155389 38 H 6.850557 5.052101 4.634707 2.667057 3.396591 39 H 6.157693 5.874316 4.619188 2.667555 3.397062 40 H 3.756105 4.029729 2.676220 4.580987 2.144193 41 H 4.848012 7.102814 6.268824 9.801227 6.920359 42 H 7.580573 9.971804 9.580222 13.921729 10.586590 43 H 6.475202 8.684719 8.601991 13.556712 9.809581 44 H 3.047054 4.663846 4.601562 9.539690 5.746508 45 H 2.628687 3.924667 3.451862 7.856630 4.312965 46 H 2.745587 4.785290 4.141185 8.469213 5.013445 47 H 2.698235 4.527621 4.393894 9.375041 5.557052 48 H 3.427754 5.714821 5.374883 10.147559 6.473996 21 22 23 24 25 21 C 0.000000 22 C 1.381076 0.000000 23 C 2.404305 1.398684 0.000000 24 C 2.782632 2.421476 1.397453 0.000000 25 C 2.409238 2.782603 2.404279 1.382295 0.000000 26 C 8.010731 9.049965 9.000486 7.890976 6.680968 27 C 8.702101 9.614991 9.369712 8.144148 7.052431 28 C 10.079328 10.996600 10.733225 9.489093 8.418145 29 C 10.815758 11.829935 11.694637 10.510129 9.361764 30 C 10.274916 11.383187 11.408606 10.322230 9.091692 31 C 8.918850 10.046679 10.127703 9.091121 7.832540 32 H 8.933615 9.497590 9.227407 8.347315 7.708644 33 H 8.969186 10.020758 10.215973 9.390782 8.264182 34 H 5.146675 6.025182 5.845267 4.709380 3.526321 35 H 6.800769 8.062691 8.377407 7.512052 6.140472 36 H 2.912382 4.236473 5.266289 5.286148 4.291300 37 H 1.080673 2.126494 3.378997 3.863164 3.393294 38 H 2.140340 1.080189 2.151768 3.399456 3.862771 39 H 3.862929 3.399756 2.150732 1.080309 2.141587 40 H 3.386359 3.862286 3.384357 2.136921 1.079718 41 H 8.281603 9.082640 8.704930 7.422908 6.428727 42 H 11.890396 12.895796 12.734580 11.530533 10.401868 43 H 10.985744 12.144289 12.254607 11.218183 9.957719 44 H 6.701468 7.873266 8.210223 7.456623 6.209721 45 H 5.297704 6.346582 6.569280 5.807869 4.643280 46 H 6.365235 7.339318 7.209205 6.054072 4.834362 47 H 6.751262 7.894457 8.038172 7.072616 5.771859 48 H 7.781627 8.868233 8.850037 7.731579 6.462213 26 27 28 29 30 26 C 0.000000 27 C 1.391019 0.000000 28 C 2.398579 1.382528 0.000000 29 C 2.817236 2.425069 1.382147 0.000000 30 C 2.437729 2.783505 2.376893 1.387980 0.000000 31 C 1.390032 2.373292 2.711247 2.385834 1.380314 32 H 5.148453 5.148268 5.728881 6.278994 6.273759 33 H 3.386859 4.295952 4.725333 4.439275 3.553476 34 H 3.181619 3.590020 4.971760 5.853979 5.614859 35 H 2.709504 3.937946 4.876696 4.949804 4.039211 36 H 7.235305 8.257048 9.529583 9.938998 9.113995 37 H 8.316430 9.145324 10.505010 11.126446 10.462930 38 H 10.027964 10.639967 12.022475 12.823616 12.328609 39 H 8.111174 8.181994 9.478467 10.593713 10.545958 40 H 5.857849 6.108873 7.456082 8.454757 8.280949 41 H 2.141348 1.078106 2.142003 3.396470 3.861519 42 H 3.896618 3.396230 2.140321 1.079625 2.158435 43 H 3.400875 3.862782 3.371218 2.159220 1.079847 44 H 2.896609 4.194863 5.173613 5.234360 4.261354 45 H 3.444175 4.433633 5.669700 6.125567 5.452683 46 H 3.358402 3.609670 4.714895 5.483932 5.323586 47 H 3.997202 4.611831 5.524024 5.915227 5.451127 48 H 2.665406 3.040283 3.796831 4.216465 3.951626 31 32 33 34 35 31 C 0.000000 32 H 5.731910 0.000000 33 H 2.929365 4.152296 0.000000 34 H 4.416728 5.377345 5.239837 0.000000 35 H 2.804537 7.008717 4.404419 3.491591 0.000000 36 H 7.764020 9.335237 8.021800 5.254506 5.200721 37 H 9.088548 9.369790 9.032534 5.690558 6.825257 38 H 10.977543 10.308661 10.819468 7.053102 8.934740 39 H 9.387650 8.365498 9.770087 4.973102 8.039683 40 H 7.078885 7.191177 7.745092 2.708008 5.586548 41 H 3.358138 5.069380 4.993256 3.151414 4.413537 42 H 3.376719 6.964252 5.213049 6.903111 5.947355 43 H 2.129227 6.953666 3.784005 6.532701 4.531001 44 H 2.970158 5.152726 2.544260 3.534161 2.453363 45 H 4.131815 4.679134 3.707545 2.394185 3.253949 46 H 4.352461 7.434954 6.387067 2.553344 3.053796 47 H 4.503545 8.580805 6.694727 3.839184 2.510261 48 H 3.201123 7.601840 5.774060 3.654869 2.477889 36 37 38 39 40 36 H 0.000000 37 H 2.270599 0.000000 38 H 4.689438 2.450456 0.000000 39 H 6.300395 4.943437 4.290936 0.000000 40 H 4.764078 4.285305 4.942465 2.466908 0.000000 41 H 8.176029 8.836031 10.131433 7.356779 5.433511 42 H 10.994389 12.204660 13.894260 11.575292 9.475675 43 H 9.610787 11.088996 13.055951 11.495672 9.192997 44 H 5.524389 6.704180 8.676291 7.999792 5.796749 45 H 4.821615 5.479857 7.191973 6.337009 4.295541 46 H 5.803122 6.807477 8.361451 6.276531 3.957105 47 H 5.431216 6.943937 8.821593 7.483079 5.113100 48 H 6.719658 8.074864 9.858356 7.983664 5.616967 41 42 43 44 45 41 H 0.000000 42 H 4.276682 0.000000 43 H 4.940871 2.517838 0.000000 44 H 4.654120 6.243876 4.713743 0.000000 45 H 4.477406 7.182518 6.119387 1.767486 0.000000 46 H 3.369431 6.435744 6.187653 4.650881 4.328095 47 H 4.720470 6.819005 6.078450 4.769386 4.903471 48 H 3.317501 5.105669 4.707200 4.428403 4.775721 46 47 48 46 H 0.000000 47 H 1.769792 0.000000 48 H 1.768657 1.767186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387883 0.0704166 0.0657682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4530143239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4131715135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.005905 -0.000058 0.000860 Rot= 1.000000 0.000032 -0.000085 0.000135 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2393 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1267 224. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783065 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000049740 0.000033829 0.000003899 2 9 0.000054668 -0.000084731 0.000024881 3 9 0.000052636 -0.000026039 -0.000028790 4 8 -0.000022305 -0.000112410 0.000077278 5 7 0.000057864 0.000173639 -0.000032184 6 7 0.000020048 -0.000048323 0.000018709 7 7 0.000036136 0.000111122 -0.000028859 8 7 -0.000042604 0.000011828 -0.000025280 9 7 0.000078388 0.000028594 0.000012722 10 6 -0.000066913 -0.000081128 0.000025036 11 6 0.000019731 -0.000057284 0.000019394 12 6 -0.000021581 -0.000100175 0.000010850 13 6 -0.000015106 0.000091013 -0.000044523 14 6 -0.000061313 -0.000046120 -0.000042710 15 6 0.000043425 0.000010787 -0.000003426 16 6 0.000132943 0.000016601 -0.000010540 17 6 0.000018733 0.000032408 -0.000050306 18 6 0.000021052 -0.000043389 0.000032645 19 6 -0.000135812 -0.000092774 0.000003757 20 6 0.000015099 0.000004068 -0.000019175 21 6 -0.000015856 -0.000015890 -0.000060700 22 6 0.000070834 -0.000025811 0.000033765 23 6 0.000024778 0.000044488 -0.000021199 24 6 0.000032029 -0.000024299 0.000048339 25 6 -0.000052256 0.000052800 0.000014798 26 6 -0.000075645 0.000026072 0.000013677 27 6 0.000001231 0.000013768 -0.000066788 28 6 -0.000044645 0.000014830 0.000102049 29 6 -0.000028783 0.000007404 -0.000013806 30 6 0.000024066 -0.000004175 -0.000040087 31 6 0.000003553 0.000024664 0.000100487 32 1 -0.000000934 -0.000005881 -0.000011179 33 1 -0.000024881 -0.000030443 -0.000031531 34 1 0.000041446 0.000019649 0.000018626 35 1 -0.000004848 0.000061204 -0.000008887 36 1 -0.000001742 0.000011479 -0.000020382 37 1 0.000000620 -0.000012527 0.000002659 38 1 0.000008911 -0.000003433 -0.000016573 39 1 -0.000022663 0.000002416 0.000007855 40 1 -0.000013447 -0.000006121 0.000012395 41 1 0.000005009 -0.000010837 -0.000027526 42 1 -0.000006525 0.000004028 0.000000117 43 1 0.000005430 0.000002315 0.000005227 44 1 0.000002978 0.000011944 0.000007181 45 1 -0.000000741 0.000021637 0.000004141 46 1 -0.000028215 -0.000011270 -0.000010714 47 1 -0.000028594 -0.000003355 -0.000006805 48 1 -0.000006457 0.000013831 0.000021481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173639 RMS 0.000043797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228008 RMS 0.000037372 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.65D-06 DEPred=-5.52D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.7838D-01 7.0911D-02 Trust test= 8.42D-01 RLast= 2.36D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00380 0.00400 0.00768 0.00881 Eigenvalues --- 0.01059 0.01219 0.01392 0.01673 0.01729 Eigenvalues --- 0.01795 0.01819 0.01847 0.01937 0.02109 Eigenvalues --- 0.02124 0.02183 0.02191 0.02201 0.02225 Eigenvalues --- 0.02227 0.02239 0.02255 0.02261 0.02266 Eigenvalues --- 0.02269 0.02281 0.02298 0.02306 0.02316 Eigenvalues --- 0.02318 0.02331 0.02426 0.02493 0.02553 Eigenvalues --- 0.02616 0.03564 0.04547 0.04932 0.05165 Eigenvalues --- 0.05457 0.05634 0.05697 0.05920 0.05953 Eigenvalues --- 0.07067 0.07810 0.08081 0.09655 0.12768 Eigenvalues --- 0.15815 0.15861 0.15963 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16036 0.16074 0.16153 0.16982 Eigenvalues --- 0.18950 0.19371 0.20771 0.22016 0.22386 Eigenvalues --- 0.22445 0.22933 0.23428 0.23535 0.23805 Eigenvalues --- 0.24111 0.24508 0.24592 0.24993 0.24998 Eigenvalues --- 0.24999 0.25120 0.25552 0.26063 0.26635 Eigenvalues --- 0.28692 0.29172 0.29511 0.30038 0.31062 Eigenvalues --- 0.31094 0.33541 0.34806 0.34892 0.34976 Eigenvalues --- 0.35046 0.35098 0.35416 0.35491 0.35831 Eigenvalues --- 0.35949 0.35977 0.35995 0.36023 0.36037 Eigenvalues --- 0.36221 0.36312 0.36411 0.36479 0.37942 Eigenvalues --- 0.38767 0.39943 0.41260 0.42169 0.42919 Eigenvalues --- 0.43571 0.44118 0.45319 0.46101 0.46454 Eigenvalues --- 0.47286 0.47433 0.47484 0.47912 0.48231 Eigenvalues --- 0.48411 0.48882 0.49811 0.50086 0.53115 Eigenvalues --- 0.53304 0.53610 0.54541 0.56766 0.60227 Eigenvalues --- 0.64335 0.67076 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.65654245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25875 -0.07999 0.74429 -0.40471 -0.20789 RFO-DIIS coefs: -0.34994 0.01831 0.01762 0.05042 -0.04686 Iteration 1 RMS(Cart)= 0.00451422 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27194 0.00000 0.00009 -0.00014 -0.00005 3.27189 R2 3.23564 -0.00002 -0.00017 0.00009 -0.00008 3.23556 R3 2.56283 -0.00006 0.00000 -0.00003 -0.00003 2.56280 R4 2.53889 0.00007 -0.00016 0.00008 -0.00009 2.53880 R5 2.65407 0.00009 -0.00024 0.00012 -0.00012 2.65395 R6 1.83736 -0.00000 -0.00008 0.00005 -0.00003 1.83733 R7 2.54847 -0.00003 0.00049 -0.00054 -0.00005 2.54842 R8 2.53783 -0.00004 -0.00016 0.00024 0.00008 2.53790 R9 2.72478 0.00006 -0.00009 0.00003 -0.00007 2.72471 R10 2.49235 -0.00002 0.00006 -0.00008 -0.00002 2.49233 R11 2.56235 0.00005 -0.00005 0.00008 0.00003 2.56238 R12 2.49097 0.00003 0.00045 -0.00051 -0.00006 2.49091 R13 2.45932 0.00000 -0.00002 0.00006 0.00004 2.45936 R14 2.60065 0.00003 0.00006 -0.00001 0.00006 2.60070 R15 2.19073 0.00005 0.00004 -0.00001 0.00003 2.19076 R16 2.03596 -0.00001 0.00018 -0.00019 -0.00000 2.03596 R17 2.03567 0.00003 -0.00002 0.00002 0.00000 2.03568 R18 2.92484 -0.00001 -0.00014 0.00020 0.00006 2.92490 R19 2.05295 0.00000 -0.00009 0.00006 -0.00002 2.05293 R20 2.05489 -0.00000 0.00002 0.00002 0.00004 2.05493 R21 2.94883 -0.00005 0.00038 -0.00024 0.00013 2.94897 R22 2.86672 -0.00008 0.00062 -0.00058 0.00004 2.86676 R23 2.88955 0.00000 -0.00006 0.00004 -0.00003 2.88953 R24 2.83389 -0.00006 0.00018 -0.00022 -0.00004 2.83385 R25 2.05917 0.00004 -0.00011 0.00009 -0.00001 2.05915 R26 2.05667 -0.00001 0.00002 -0.00003 -0.00001 2.05665 R27 2.05669 0.00002 -0.00017 0.00014 -0.00003 2.05666 R28 2.05704 -0.00002 0.00010 -0.00009 0.00001 2.05705 R29 2.58384 0.00001 0.00004 0.00002 0.00006 2.58390 R30 2.03361 -0.00002 0.00006 -0.00009 -0.00003 2.03358 R31 2.77038 0.00004 -0.00010 0.00020 0.00010 2.77048 R32 2.69697 0.00000 -0.00023 0.00014 -0.00009 2.69688 R33 2.64323 -0.00001 0.00025 -0.00014 0.00011 2.64334 R34 2.64222 -0.00005 0.00036 -0.00026 0.00009 2.64231 R35 2.60986 0.00006 -0.00027 0.00022 -0.00006 2.60980 R36 2.04218 -0.00000 -0.00005 0.00001 -0.00005 2.04213 R37 2.64313 -0.00006 0.00037 -0.00030 0.00007 2.64320 R38 2.04126 -0.00002 0.00006 -0.00006 -0.00000 2.04126 R39 2.64080 -0.00003 0.00017 -0.00018 -0.00001 2.64079 R40 2.61216 0.00006 -0.00024 0.00023 -0.00001 2.61215 R41 2.04149 -0.00002 0.00011 -0.00010 0.00001 2.04150 R42 2.04037 -0.00002 -0.00003 -0.00003 -0.00006 2.04031 R43 2.62865 0.00002 0.00016 -0.00011 0.00004 2.62869 R44 2.62678 -0.00013 0.00004 -0.00015 -0.00011 2.62667 R45 2.61260 -0.00005 0.00022 -0.00018 0.00004 2.61264 R46 2.03733 0.00000 -0.00008 0.00007 -0.00000 2.03732 R47 2.61188 0.00003 0.00007 -0.00001 0.00006 2.61194 R48 2.62290 -0.00002 -0.00005 0.00003 -0.00002 2.62288 R49 2.04020 0.00000 0.00005 -0.00003 0.00002 2.04022 R50 2.60841 0.00002 0.00001 0.00000 0.00001 2.60842 R51 2.04061 -0.00000 -0.00000 -0.00000 -0.00001 2.04061 A1 1.56211 -0.00004 0.00022 -0.00024 -0.00002 1.56208 A2 1.85545 0.00005 -0.00041 0.00055 0.00014 1.85558 A3 1.91564 0.00005 -0.00105 0.00103 -0.00002 1.91562 A4 2.12716 -0.00002 0.00099 -0.00089 0.00010 2.12726 A5 2.23783 -0.00003 0.00012 -0.00017 -0.00006 2.23777 A6 1.78462 -0.00005 0.00198 -0.00194 0.00004 1.78466 A7 1.78537 -0.00007 0.00154 -0.00151 0.00003 1.78540 A8 1.95825 -0.00000 -0.00021 0.00021 -0.00000 1.95825 A9 2.01171 0.00006 -0.00220 0.00216 -0.00004 2.01167 A10 2.12110 -0.00003 0.00112 -0.00112 -0.00000 2.12109 A11 2.15035 -0.00004 0.00108 -0.00104 0.00004 2.15039 A12 1.92741 0.00001 -0.00026 0.00025 -0.00001 1.92739 A13 2.13897 -0.00003 -0.00014 0.00020 0.00006 2.13903 A14 2.21673 0.00002 0.00040 -0.00045 -0.00005 2.21668 A15 1.97169 -0.00001 -0.00045 0.00042 -0.00004 1.97165 A16 1.87881 -0.00002 0.00042 -0.00063 -0.00021 1.87860 A17 1.88507 0.00001 0.00054 -0.00011 0.00043 1.88550 A18 1.93211 -0.00001 -0.00041 0.00009 -0.00031 1.93180 A19 1.89561 0.00004 0.00018 0.00011 0.00029 1.89590 A20 1.89889 -0.00001 -0.00026 0.00011 -0.00015 1.89875 A21 1.91392 0.00000 -0.00004 0.00041 0.00036 1.91429 A22 1.92808 -0.00001 -0.00023 0.00015 -0.00008 1.92799 A23 1.86658 0.00009 0.00080 -0.00030 0.00050 1.86708 A24 1.90095 0.00004 -0.00039 0.00024 -0.00015 1.90080 A25 1.93964 -0.00006 -0.00058 0.00011 -0.00048 1.93917 A26 1.91472 -0.00007 0.00047 -0.00061 -0.00015 1.91458 A27 1.94129 0.00003 -0.00040 0.00027 -0.00013 1.94116 A28 1.91690 -0.00002 -0.00042 0.00002 -0.00040 1.91650 A29 1.87973 -0.00003 0.00049 -0.00042 0.00007 1.87980 A30 1.91590 0.00001 0.00036 0.00001 0.00037 1.91628 A31 1.91189 -0.00000 -0.00011 0.00013 0.00001 1.91190 A32 1.89730 0.00002 0.00008 -0.00001 0.00007 1.89737 A33 1.91769 0.00004 -0.00014 0.00024 0.00010 1.91779 A34 1.92671 0.00000 -0.00024 0.00017 -0.00006 1.92665 A35 1.92882 -0.00003 0.00027 -0.00032 -0.00005 1.92877 A36 1.89879 -0.00001 0.00005 -0.00004 0.00001 1.89879 A37 1.89677 0.00000 0.00001 -0.00001 -0.00000 1.89676 A38 1.89443 0.00000 0.00005 -0.00005 0.00001 1.89444 A39 1.98565 0.00003 -0.00005 0.00009 0.00004 1.98569 A40 2.15121 -0.00011 0.00048 -0.00039 0.00009 2.15130 A41 2.14630 0.00007 -0.00042 0.00029 -0.00013 2.14617 A42 1.92905 0.00006 -0.00032 0.00041 0.00009 1.92914 A43 2.10623 -0.00004 -0.00015 -0.00022 -0.00037 2.10586 A44 2.24776 -0.00002 0.00047 -0.00018 0.00029 2.24805 A45 1.98967 -0.00005 0.00037 -0.00047 -0.00010 1.98956 A46 2.08524 0.00006 -0.00041 0.00035 -0.00006 2.08519 A47 2.20824 -0.00001 0.00004 0.00012 0.00016 2.20840 A48 2.11558 0.00001 0.00001 0.00013 0.00014 2.11572 A49 2.09163 0.00004 -0.00015 0.00019 0.00004 2.09167 A50 2.07597 -0.00005 0.00014 -0.00032 -0.00018 2.07580 A51 2.10816 0.00003 -0.00010 0.00019 0.00008 2.10824 A52 2.09815 -0.00001 0.00048 -0.00021 0.00027 2.09842 A53 2.07679 -0.00002 -0.00036 0.00002 -0.00035 2.07644 A54 2.09001 0.00001 -0.00009 0.00012 0.00003 2.09004 A55 2.10023 0.00000 -0.00021 0.00015 -0.00006 2.10017 A56 2.09292 -0.00001 0.00030 -0.00027 0.00003 2.09295 A57 2.09368 -0.00001 -0.00018 0.00016 -0.00003 2.09365 A58 2.09518 0.00003 -0.00006 0.00014 0.00008 2.09526 A59 2.09432 -0.00002 0.00024 -0.00029 -0.00005 2.09427 A60 2.08999 0.00001 -0.00018 0.00018 0.00000 2.08999 A61 2.09288 -0.00001 0.00032 -0.00026 0.00007 2.09294 A62 2.10031 -0.00000 -0.00014 0.00007 -0.00007 2.10025 A63 2.10790 0.00002 -0.00000 0.00012 0.00012 2.10802 A64 2.08187 -0.00002 0.00028 -0.00023 0.00005 2.08192 A65 2.09340 -0.00001 -0.00027 0.00011 -0.00016 2.09323 A66 2.10288 0.00020 0.00030 -0.00001 0.00029 2.10317 A67 2.13542 -0.00023 -0.00007 -0.00023 -0.00030 2.13513 A68 2.04487 0.00003 -0.00023 0.00024 0.00001 2.04487 A69 2.08952 -0.00003 0.00017 -0.00015 0.00002 2.08954 A70 2.08996 0.00004 -0.00021 0.00018 -0.00003 2.08992 A71 2.10370 -0.00001 0.00005 -0.00003 0.00001 2.10372 A72 2.06882 -0.00002 0.00014 -0.00010 0.00004 2.06887 A73 2.07452 0.00001 0.00003 0.00002 0.00005 2.07457 A74 2.13984 0.00001 -0.00017 0.00008 -0.00009 2.13975 A75 2.06290 -0.00001 0.00008 -0.00002 0.00006 2.06296 A76 2.09937 0.00001 -0.00009 0.00003 -0.00006 2.09931 A77 2.12090 -0.00000 0.00001 -0.00002 -0.00000 2.12090 A78 2.07778 -0.00002 -0.00002 -0.00002 -0.00004 2.07774 A79 2.12192 0.00001 -0.00003 0.00005 0.00002 2.12193 A80 2.08348 0.00001 0.00005 -0.00003 0.00002 2.08350 A81 2.07430 -0.00012 -0.00009 -0.00008 -0.00017 2.07413 A82 2.05724 0.00010 -0.00009 0.00022 0.00014 2.05737 A83 2.15145 0.00002 0.00017 -0.00013 0.00004 2.15149 A84 3.14038 0.00007 0.00258 -0.00210 0.00048 3.14087 A85 3.14367 -0.00012 -0.00064 -0.00274 -0.00339 3.14029 D1 0.00060 -0.00001 0.00045 -0.00090 -0.00045 0.00015 D2 3.13436 -0.00002 0.00189 -0.00145 0.00045 3.13481 D3 0.00537 0.00001 -0.00050 0.00078 0.00028 0.00564 D4 -3.11932 0.00000 -0.00060 0.00024 -0.00036 -3.11967 D5 1.23907 -0.00000 0.00054 -0.00025 0.00029 1.23937 D6 -0.85628 -0.00005 0.00121 -0.00090 0.00030 -0.85597 D7 -2.93917 -0.00002 0.00029 -0.00007 0.00023 -2.93895 D8 0.00613 0.00001 -0.00033 0.00042 0.00009 0.00622 D9 3.07689 -0.00000 0.00038 0.00001 0.00038 3.07727 D10 -0.00784 -0.00002 0.00036 -0.00051 -0.00015 -0.00799 D11 -3.13678 -0.00003 0.00054 -0.00048 0.00006 -3.13672 D12 -3.07286 -0.00000 -0.00044 -0.00003 -0.00047 -3.07334 D13 0.08138 -0.00001 -0.00026 -0.00000 -0.00026 0.08112 D14 -1.35338 -0.00004 0.00233 -0.00027 0.00206 -1.35132 D15 2.79125 -0.00000 0.00285 -0.00022 0.00262 2.79387 D16 0.74360 0.00001 0.00264 0.00005 0.00268 0.74628 D17 1.70333 -0.00005 0.00313 -0.00072 0.00241 1.70574 D18 -0.43523 -0.00002 0.00365 -0.00067 0.00298 -0.43225 D19 -2.48287 -0.00000 0.00344 -0.00040 0.00304 -2.47984 D20 -0.00267 -0.00000 0.00021 -0.00022 -0.00001 -0.00267 D21 3.13058 0.00000 -0.00019 0.00029 0.00010 3.13068 D22 -0.00181 -0.00001 -0.00001 -0.00007 -0.00008 -0.00189 D23 -3.13490 -0.00001 0.00040 -0.00059 -0.00019 -3.13509 D24 0.00569 0.00001 -0.00020 0.00034 0.00014 0.00582 D25 3.13393 0.00002 -0.00039 0.00031 -0.00009 3.13384 D26 -0.00642 0.00001 -0.00027 0.00076 0.00049 -0.00593 D27 -3.14021 0.00003 -0.00171 0.00131 -0.00041 -3.14061 D28 0.01080 -0.00001 -0.00013 -0.00014 -0.00027 0.01053 D29 -3.13920 -0.00001 0.00022 -0.00011 0.00011 -3.13909 D30 1.24451 0.00005 0.00217 0.00026 0.00243 1.24694 D31 -2.92686 0.00007 0.00161 0.00085 0.00245 -2.92441 D32 -0.81552 -0.00002 0.00156 0.00031 0.00187 -0.81365 D33 -2.93016 0.00002 0.00210 -0.00019 0.00191 -2.92825 D34 -0.81835 0.00003 0.00154 0.00039 0.00193 -0.81641 D35 1.29300 -0.00006 0.00150 -0.00015 0.00135 1.29435 D36 -0.84642 0.00002 0.00166 0.00006 0.00172 -0.84470 D37 1.26540 0.00004 0.00110 0.00065 0.00175 1.26714 D38 -2.90645 -0.00005 0.00105 0.00011 0.00116 -2.90528 D39 -0.97844 -0.00003 0.00091 0.00025 0.00116 -0.97728 D40 1.14610 -0.00001 0.00082 0.00046 0.00128 1.14738 D41 -3.07361 -0.00002 0.00098 0.00021 0.00118 -3.07243 D42 -3.08157 -0.00005 0.00136 -0.00049 0.00086 -3.08071 D43 -0.95703 -0.00004 0.00127 -0.00029 0.00098 -0.95605 D44 1.10645 -0.00005 0.00142 -0.00054 0.00088 1.10733 D45 1.07508 0.00003 0.00204 -0.00040 0.00164 1.07672 D46 -3.08357 0.00005 0.00195 -0.00019 0.00176 -3.08181 D47 -1.02009 0.00004 0.00210 -0.00044 0.00166 -1.01843 D48 0.08457 -0.00001 -0.00038 -0.00045 -0.00082 0.08374 D49 -3.06350 -0.00001 -0.00061 -0.00015 -0.00076 -3.06426 D50 2.17303 0.00002 -0.00027 -0.00008 -0.00034 2.17269 D51 -0.97504 0.00002 -0.00050 0.00022 -0.00028 -0.97532 D52 -2.00693 -0.00002 -0.00083 -0.00011 -0.00094 -2.00787 D53 1.12819 -0.00001 -0.00107 0.00019 -0.00088 1.12731 D54 1.01789 0.00001 -0.00005 0.00080 0.00075 1.01864 D55 3.11210 0.00002 -0.00023 0.00101 0.00078 3.11288 D56 -1.07514 0.00000 -0.00015 0.00086 0.00072 -1.07443 D57 -1.10723 0.00001 0.00049 0.00059 0.00108 -1.10615 D58 0.98698 0.00002 0.00031 0.00080 0.00111 0.98810 D59 3.08292 0.00000 0.00040 0.00065 0.00105 3.08397 D60 3.09390 -0.00001 0.00024 0.00052 0.00076 3.09466 D61 -1.09507 -0.00000 0.00005 0.00074 0.00079 -1.09428 D62 1.00087 -0.00002 0.00014 0.00058 0.00073 1.00160 D63 2.29688 -0.00002 -0.00382 0.00055 -0.00327 2.29360 D64 -0.85326 -0.00003 -0.00225 -0.00005 -0.00230 -0.85555 D65 -1.84667 0.00001 -0.00436 0.00091 -0.00345 -1.85012 D66 1.28638 -0.00000 -0.00278 0.00031 -0.00247 1.28390 D67 0.24430 0.00002 -0.00423 0.00106 -0.00317 0.24113 D68 -2.90583 0.00001 -0.00265 0.00046 -0.00219 -2.90802 D69 -0.01016 -0.00000 0.00047 -0.00053 -0.00007 -0.01022 D70 3.14055 -0.00000 0.00009 -0.00057 -0.00048 3.14006 D71 3.11278 0.00000 0.00056 0.00006 0.00062 3.11340 D72 -0.01970 0.00000 0.00019 0.00002 0.00021 -0.01950 D73 2.93422 0.00003 0.00776 0.00083 0.00859 2.94281 D74 -0.20626 0.00003 0.00781 0.00083 0.00864 -0.19762 D75 -0.21693 0.00003 0.00816 0.00087 0.00903 -0.20791 D76 2.92577 0.00003 0.00821 0.00087 0.00908 2.93485 D77 3.13675 -0.00000 0.00054 0.00005 0.00060 3.13735 D78 -0.01958 0.00000 0.00120 -0.00005 0.00115 -0.01843 D79 -0.00594 0.00000 0.00050 0.00005 0.00055 -0.00539 D80 3.12091 0.00001 0.00116 -0.00006 0.00110 3.12201 D81 -3.13976 0.00000 -0.00058 0.00009 -0.00049 -3.14025 D82 -0.00489 -0.00000 -0.00042 -0.00004 -0.00046 -0.00535 D83 0.00292 0.00000 -0.00053 0.00009 -0.00044 0.00248 D84 3.13779 -0.00000 -0.00038 -0.00003 -0.00041 3.13738 D85 0.00502 -0.00001 -0.00013 -0.00018 -0.00031 0.00472 D86 3.13873 0.00000 0.00016 -0.00010 0.00006 3.13879 D87 -3.12201 -0.00001 -0.00079 -0.00007 -0.00086 -3.12287 D88 0.01170 -0.00000 -0.00050 0.00001 -0.00049 0.01120 D89 3.13800 0.00001 0.00004 0.00010 0.00013 3.13813 D90 -0.00105 0.00001 -0.00022 0.00017 -0.00005 -0.00109 D91 0.00426 0.00000 -0.00025 0.00002 -0.00023 0.00403 D92 -3.13478 -0.00000 -0.00050 0.00009 -0.00041 -3.13520 D93 -3.14097 -0.00001 -0.00007 0.00004 -0.00003 -3.14099 D94 0.00315 -0.00000 -0.00007 0.00001 -0.00006 0.00310 D95 -0.00193 -0.00000 0.00018 -0.00003 0.00015 -0.00178 D96 -3.14099 0.00000 0.00018 -0.00006 0.00012 -3.14087 D97 0.00096 -0.00000 0.00020 -0.00010 0.00010 0.00106 D98 -3.13386 0.00000 0.00004 0.00002 0.00006 -3.13380 D99 3.14002 -0.00000 0.00019 -0.00007 0.00013 3.14014 D100 0.00519 0.00000 0.00004 0.00005 0.00009 0.00528 D101 3.13356 0.00000 0.00001 0.00018 0.00019 3.13376 D102 -0.01030 0.00000 0.00007 0.00010 0.00017 -0.01013 D103 -0.00188 0.00000 0.00024 -0.00010 0.00014 -0.00174 D104 3.13744 0.00000 0.00030 -0.00018 0.00012 3.13756 D105 0.02930 -0.00002 -0.00023 -0.00026 -0.00049 0.02881 D106 -3.13406 0.00000 -0.00038 0.00018 -0.00019 -3.13426 D107 -3.11857 -0.00002 -0.00045 0.00003 -0.00043 -3.11900 D108 0.00126 0.00000 -0.00060 0.00047 -0.00013 0.00112 D109 -3.14141 -0.00000 -0.00010 0.00005 -0.00005 -3.14146 D110 -0.00083 -0.00001 0.00038 -0.00043 -0.00005 -0.00088 D111 0.00248 -0.00000 -0.00017 0.00013 -0.00003 0.00245 D112 -3.14014 -0.00001 0.00031 -0.00034 -0.00003 -3.14016 D113 -3.13844 0.00000 -0.00015 0.00010 -0.00005 -3.13849 D114 -0.00155 0.00000 0.00027 -0.00024 0.00004 -0.00151 D115 0.00418 0.00001 -0.00063 0.00058 -0.00005 0.00413 D116 3.14107 0.00001 -0.00021 0.00024 0.00003 3.14110 D117 -0.00469 0.00000 0.00027 -0.00021 0.00006 -0.00463 D118 3.13382 0.00000 0.00046 -0.00031 0.00015 3.13397 D119 -3.14152 0.00000 -0.00016 0.00014 -0.00003 -3.14154 D120 -0.00300 0.00000 0.00003 0.00003 0.00006 -0.00294 D121 3.12211 0.00001 0.00020 0.00012 0.00032 3.12244 D122 0.00209 -0.00001 0.00035 -0.00032 0.00003 0.00212 D123 -0.01647 0.00001 0.00001 0.00022 0.00024 -0.01624 D124 -3.13650 -0.00001 0.00016 -0.00021 -0.00005 -3.13655 Item Value Threshold Converged? Maximum Force 0.000228 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.024158 0.000006 NO RMS Displacement 0.004515 0.000004 NO Predicted change in Energy=-1.333988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900384 8.108045 6.706785 2 9 0 -1.703619 11.026256 3.031559 3 9 0 2.322536 9.178167 -0.074821 4 8 0 1.178895 8.316905 4.489252 5 7 0 1.077465 11.285758 4.982470 6 7 0 2.361697 11.071454 5.333837 7 7 0 2.157677 13.024936 4.217307 8 7 0 -0.480629 7.324152 6.510805 9 7 0 3.574340 4.010587 12.027420 10 6 0 2.965405 12.141527 4.854313 11 6 0 0.977006 12.447162 4.315611 12 6 0 0.044994 10.312723 5.239679 13 6 0 0.063868 9.132954 4.237955 14 6 0 -1.256498 8.315926 4.393982 15 6 0 -1.256048 7.084904 3.486986 16 6 0 -1.427101 7.893909 5.822835 17 6 0 -2.168728 7.380665 8.073231 18 6 0 -0.876677 7.029788 7.795529 19 6 0 2.818779 4.521154 11.311578 20 6 0 0.069192 6.386268 8.712365 21 6 0 -0.203312 6.283042 10.080469 22 6 0 0.691801 5.670579 10.935425 23 6 0 1.888710 5.151178 10.431388 24 6 0 2.174306 5.251958 9.067153 25 6 0 1.269332 5.864062 8.220352 26 6 0 0.191722 9.630346 2.810504 27 6 0 1.222230 9.175901 1.994089 28 6 0 1.318038 9.632849 0.692759 29 6 0 0.421799 10.535946 0.152762 30 6 0 -0.608408 10.999514 0.959131 31 6 0 -0.701465 10.540583 2.257592 32 1 0 4.025286 12.292275 4.975479 33 1 0 0.038646 12.821908 3.942143 34 1 0 0.997863 7.857322 5.326705 35 1 0 -2.084726 8.969368 4.121215 36 1 0 -2.724759 7.240394 8.983830 37 1 0 -1.116125 6.695442 10.486056 38 1 0 0.474964 5.597283 11.991083 39 1 0 3.098814 4.849773 8.679071 40 1 0 1.483667 5.937152 7.164682 41 1 0 1.940909 8.471955 2.381734 42 1 0 0.532346 10.868211 -0.868509 43 1 0 -1.334793 11.710951 0.595427 44 1 0 -0.910017 10.829448 5.206005 45 1 0 0.195313 9.919489 6.242305 46 1 0 -0.403085 6.451522 3.723108 47 1 0 -2.169322 6.509917 3.627711 48 1 0 -1.191259 7.381402 2.441608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843087 0.000000 3 F 8.626369 5.410633 0.000000 4 O 4.647751 4.215962 4.783351 0.000000 5 N 5.375352 3.407025 5.618570 3.011253 0.000000 6 N 6.193245 4.672185 5.730589 3.114464 1.348568 7 N 7.480461 4.506698 5.766036 4.816381 2.185651 8 N 2.551100 5.225556 7.393618 2.797545 4.523030 9 N 9.328471 12.569884 13.218741 9.005915 10.430428 10 C 7.355822 5.134787 5.787153 4.237054 2.076796 11 C 6.291248 3.294467 5.636726 4.138833 1.343001 12 C 3.960841 2.905610 5.892225 2.414986 1.441857 13 C 3.991535 2.857270 4.868641 1.404411 2.493241 14 C 2.845107 3.066269 5.789917 2.437256 3.822775 15 C 3.757362 3.992743 5.465755 2.907114 5.032786 16 C 1.731411 4.204674 7.105733 2.957801 4.299269 17 C 1.712184 6.238999 9.475928 4.992797 5.944773 18 C 2.538383 6.273037 8.763156 4.100428 5.463081 19 C 8.171825 11.459805 12.311949 7.977535 9.426009 20 C 3.975581 7.546118 9.491411 4.774251 6.239690 21 C 4.688985 8.627638 10.857789 6.108093 7.256526 22 C 6.060233 9.843394 11.669961 6.985230 8.192475 23 C 6.749159 10.108355 11.259897 6.770129 8.245114 24 C 6.283395 9.209192 9.950517 5.598386 7.368477 25 C 4.971204 7.900016 8.994577 4.466063 6.317870 26 C 5.201877 2.364265 3.615236 2.349006 2.870952 27 C 6.351832 3.613966 2.343302 2.639241 3.660993 28 C 7.502574 4.067183 1.343477 4.020501 4.603433 29 C 7.738658 3.611825 2.346946 4.929755 4.931348 30 C 6.830027 2.344176 3.602332 4.780439 4.371654 31 C 5.527007 1.356176 4.054740 3.668897 3.338388 32 H 8.274667 6.180775 6.172727 4.913444 3.114927 33 H 6.204970 2.662520 5.884641 4.679162 2.126307 34 H 4.142923 4.754770 5.716281 0.972274 3.446594 35 H 2.844706 2.358682 6.088864 3.348490 4.013338 36 H 2.443071 7.127763 10.549375 6.049680 6.843447 37 H 4.411567 8.641217 11.380705 6.622531 7.494819 38 H 6.754310 10.700142 12.720939 8.010576 9.046680 39 H 7.106098 9.649181 9.796338 5.767294 7.692374 40 H 4.913486 7.289751 7.976107 3.593610 5.790910 41 H 6.502047 4.497700 2.584383 2.246406 3.927703 42 H 8.762832 4.498338 2.586691 5.969321 5.891133 43 H 7.265033 2.557260 4.498920 5.744567 5.024532 44 H 3.690520 2.323091 6.408061 3.345170 2.051408 45 H 3.616685 3.890985 6.706766 2.570779 2.057200 46 H 4.228818 4.806020 5.411826 2.563063 5.210361 47 H 3.545301 4.579257 6.403522 3.901028 5.931750 48 H 4.651973 3.727669 4.680549 3.268890 5.181417 6 7 8 9 10 6 N 0.000000 7 N 2.259282 0.000000 8 N 4.848335 6.687282 0.000000 9 N 9.804611 12.010965 7.606282 0.000000 10 C 1.318887 1.355954 6.150303 10.859855 0.000000 11 C 2.201528 1.318131 5.760973 11.721516 2.082628 12 C 2.439600 3.586750 3.289924 9.911944 3.467251 13 C 3.199806 4.419501 2.955350 9.961818 4.224965 14 C 4.644093 5.819156 2.463032 10.007113 5.715907 15 C 5.691355 6.889911 3.130814 10.282173 6.727532 16 C 4.968995 6.461873 1.301436 8.865184 6.186632 17 C 6.453755 8.089729 2.300879 7.744409 7.706268 18 C 5.734288 7.612672 1.376234 6.843686 7.038624 19 C 8.879681 11.094144 6.464542 1.159302 9.989387 20 C 6.214579 8.284879 2.455360 5.377687 7.509701 21 C 7.213785 9.241433 3.728715 4.819267 8.466128 22 C 7.958379 10.068191 4.866842 3.501009 9.166371 23 C 7.826776 10.034102 5.070163 2.586429 9.007109 24 C 6.916597 9.161904 4.228189 3.502039 8.114187 25 C 6.053277 8.251766 2.848995 4.821017 7.322120 26 C 3.626677 4.167411 4.411668 11.312618 4.263391 27 C 4.005673 4.542337 5.170052 11.527386 4.473754 28 C 4.969749 4.963233 6.512676 12.852053 5.130868 29 C 5.558193 5.072363 7.180161 13.911374 5.581434 30 C 5.288171 4.729616 6.659257 13.742180 5.408214 31 C 4.373565 4.264644 5.337042 12.504915 4.769897 32 H 2.094362 2.144664 6.880607 10.886670 1.077383 33 H 3.224511 2.146446 6.090402 12.470454 3.140206 34 H 3.491524 5.411115 1.967817 8.144642 4.738015 35 H 5.065560 5.869825 3.315118 10.914331 6.008648 36 H 7.339721 8.945326 3.340507 7.705436 8.570413 37 H 7.601980 9.490916 4.074525 5.620028 8.833757 38 H 8.822995 10.882700 5.824833 3.482106 9.998146 39 H 7.102342 9.360896 4.861722 3.484508 8.235063 40 H 5.521230 7.705711 2.491943 5.632831 6.784366 41 H 3.955928 4.913853 4.922451 10.752263 4.541916 42 H 6.469692 5.758358 8.248682 14.919307 6.347582 43 H 6.043635 5.200185 7.413859 14.631666 6.067554 44 H 3.283142 3.899800 3.764835 10.636636 4.106596 45 H 2.616402 4.194674 2.695323 8.933113 3.812792 46 H 5.619808 7.071882 2.922114 9.525737 6.708391 47 H 6.651963 7.843214 3.439025 10.478140 7.719132 48 H 5.882599 6.798379 4.131179 11.223240 6.764450 11 12 13 14 15 11 C 0.000000 12 C 2.505669 0.000000 13 C 3.438579 1.547792 0.000000 14 C 4.696999 2.529087 1.560527 0.000000 15 C 5.867450 3.896596 2.549636 1.529071 0.000000 16 C 5.365033 2.890986 2.504010 1.499608 2.477890 17 C 7.048740 4.639671 4.771199 3.904324 4.685520 18 C 6.700292 4.261397 4.238427 3.656356 4.325564 19 C 10.731136 8.837652 8.882250 8.880389 9.187016 20 C 7.542546 5.241868 5.250205 4.912175 5.435893 21 C 8.521920 6.303430 6.506024 6.130086 6.724973 22 C 9.477623 7.376271 7.565609 7.320123 7.827750 23 C 9.563750 7.549482 7.585723 7.507212 7.864701 24 C 8.705265 6.692897 6.545016 6.557198 6.801859 25 C 7.659612 5.493086 5.291340 5.199284 5.502067 26 C 3.288841 2.527460 1.517024 2.516435 3.005485 27 C 4.018800 3.634845 2.525586 3.555719 3.569716 28 C 4.600187 4.770466 3.793580 4.696975 4.574456 29 C 4.614143 5.105735 4.334202 5.072782 5.083494 30 C 3.984368 4.384256 3.832322 4.406798 4.704643 31 C 3.269213 3.082525 2.547350 3.133899 3.709541 32 H 3.122727 4.453218 5.120360 6.636771 7.564709 33 H 1.077234 2.824828 3.700882 4.710142 5.898866 34 H 4.699934 2.635246 1.919625 2.482424 3.010201 35 H 4.637569 2.755226 2.157973 1.089657 2.154103 36 H 7.912381 5.579373 5.820786 4.937537 5.691800 37 H 8.691253 6.477453 6.809744 6.305477 7.011294 38 H 10.299794 8.246315 8.531176 8.252571 8.805060 39 H 9.014554 7.141362 6.876049 7.024596 7.135712 40 H 7.124194 4.992097 4.560121 4.565506 4.727453 41 H 4.524518 3.892398 2.721352 3.781123 3.655957 42 H 5.437454 6.152725 5.413553 6.116202 6.040042 43 H 4.441418 5.042612 4.676573 5.095228 5.455972 44 H 2.640200 1.086364 2.182582 2.664062 4.134776 45 H 3.272969 1.087423 2.157158 2.845253 4.211069 46 H 6.180891 4.172485 2.770053 2.157403 1.088335 47 H 6.754514 4.686466 3.498551 2.163813 1.088339 48 H 5.820239 4.236763 2.805377 2.165491 1.088542 16 17 18 19 20 16 C 0.000000 17 C 2.424399 0.000000 18 C 2.222879 1.367343 0.000000 19 C 7.715521 6.598403 5.684386 0.000000 20 C 3.586259 2.530929 1.466074 4.218387 0.000000 21 C 4.713809 3.016064 2.496398 3.708492 1.398794 22 C 5.964186 4.393083 3.763844 2.446775 2.416992 23 C 6.305231 5.195606 4.257264 1.427128 2.791260 24 C 5.520475 4.937734 3.753160 2.446806 2.417445 25 C 4.139941 3.760583 2.478860 3.709429 1.398253 26 C 3.835354 6.191048 5.723185 10.260288 6.735800 27 C 4.829261 7.188702 6.532069 10.537136 7.365241 28 C 6.072675 8.467658 7.876677 11.880276 8.741509 29 C 6.522923 8.910693 8.508294 12.901256 9.518979 30 C 5.828435 8.132717 7.909932 12.684160 9.047310 31 C 4.499154 6.779350 6.559354 11.428049 7.714683 32 H 7.056357 8.490335 7.725004 10.099115 8.030934 33 H 5.474541 7.179520 7.016770 11.442912 8.010831 34 H 2.475467 4.218756 3.208396 7.089743 3.806458 35 H 2.117686 4.260219 4.326886 9.774062 5.691259 36 H 3.478920 1.076122 2.207220 6.598750 2.934176 37 H 4.824797 2.720153 2.721775 4.570829 2.155585 38 H 6.851250 5.051646 4.634833 2.667068 3.396637 39 H 6.157009 5.875327 4.619269 2.667677 3.397137 40 H 3.755265 4.031027 2.676386 4.580865 2.144240 41 H 4.849619 7.104446 6.271189 9.804161 6.923171 42 H 7.580237 9.970631 9.580417 13.923628 10.587514 43 H 6.473340 8.681266 8.600269 13.556593 9.808573 44 H 3.043887 4.658266 4.598278 9.538161 5.744150 45 H 2.628908 3.922576 3.451382 7.856342 4.312858 46 H 2.745532 4.785851 4.140446 8.467089 5.011984 47 H 2.699054 4.529994 4.394531 9.374334 5.556972 48 H 3.427970 5.715822 5.374669 10.145826 6.473130 21 22 23 24 25 21 C 0.000000 22 C 1.381046 0.000000 23 C 2.404333 1.398721 0.000000 24 C 2.782627 2.421467 1.397447 0.000000 25 C 2.409204 2.782553 2.404270 1.382289 0.000000 26 C 8.013294 9.052302 9.001143 7.889650 6.679265 27 C 8.705766 9.618530 9.371799 8.144447 7.052435 28 C 10.082897 11.000180 10.735545 9.489778 8.418478 29 C 10.818379 11.832604 11.696055 10.509909 9.361133 30 C 10.276576 11.384838 11.408869 10.320752 9.089780 31 C 8.920326 10.048030 10.127469 9.088990 7.829967 32 H 8.947226 9.512094 9.237270 8.350688 7.710149 33 H 8.971865 10.023677 10.216317 9.387808 8.260102 34 H 5.149704 6.027707 5.845906 4.707748 3.524198 35 H 6.802116 8.063782 8.377652 7.511378 6.139671 36 H 2.911500 4.236263 5.267290 5.287879 4.293012 37 H 1.080648 2.126234 3.378871 3.863142 3.393378 38 H 2.140273 1.080188 2.151821 3.399467 3.862720 39 H 3.862929 3.399790 2.150771 1.080313 2.141545 40 H 3.386348 3.862203 3.384256 2.136790 1.079685 41 H 8.286106 9.087002 8.707882 7.424129 6.429741 42 H 11.893069 12.898591 12.736242 11.530642 10.401540 43 H 10.986741 12.145317 12.254294 11.216172 9.955253 44 H 6.702958 7.874389 8.208547 7.451840 6.204104 45 H 5.302278 6.350205 6.569079 5.803622 4.638175 46 H 6.362730 7.336631 7.207235 6.053158 4.833972 47 H 6.749426 7.892604 8.037650 7.073691 5.773545 48 H 7.780401 8.866665 8.848542 7.730421 6.461479 26 27 28 29 30 26 C 0.000000 27 C 1.391043 0.000000 28 C 2.398632 1.382548 0.000000 29 C 2.817205 2.425056 1.382181 0.000000 30 C 2.437707 2.783512 2.376956 1.387968 0.000000 31 C 1.389974 2.373267 2.711287 2.385803 1.380318 32 H 5.144822 5.143695 5.722187 6.271237 6.266850 33 H 3.389707 4.299902 4.729211 4.442054 3.555019 34 H 3.181940 3.591006 4.972772 5.854619 5.615085 35 H 2.708703 3.937420 4.875789 4.948278 4.037298 36 H 7.233788 8.257203 9.529423 9.937266 9.110748 37 H 8.320951 9.150633 10.510099 11.130663 10.466380 38 H 10.031393 10.644473 12.026999 12.827278 12.331333 39 H 8.108338 8.180828 9.477877 10.592305 10.543258 40 H 5.853858 6.106789 7.454622 8.452425 8.277267 41 H 2.141347 1.078104 2.142027 3.396479 3.861525 42 H 3.896597 3.396221 2.140325 1.079636 2.158432 43 H 3.400843 3.862784 3.371275 2.159214 1.079842 44 H 2.896567 4.194889 5.173535 5.234037 4.260965 45 H 3.443962 4.433376 5.669226 6.124855 5.452004 46 H 3.360292 3.612949 4.718699 5.487288 5.325970 47 H 3.997428 4.612897 5.525244 5.915918 5.451078 48 H 2.665796 3.040630 3.797902 4.218047 3.953250 31 32 33 34 35 31 C 0.000000 32 H 5.726911 0.000000 33 H 2.930857 4.152300 0.000000 34 H 4.416680 5.381214 5.242540 0.000000 35 H 2.802715 7.007405 4.402595 3.491734 0.000000 36 H 7.760621 9.335496 8.013009 5.254815 5.200387 37 H 9.092012 9.387498 9.038246 5.695421 6.827894 38 H 10.980030 10.326975 10.824557 7.056567 8.936320 39 H 9.384180 8.364555 9.765146 4.969679 8.038297 40 H 7.074313 7.186099 7.737746 2.702076 5.584841 41 H 3.358091 5.066260 4.997557 3.152771 4.413496 42 H 3.376705 6.955629 5.215653 6.903827 5.945755 43 H 2.129239 6.946456 3.784319 6.532743 4.528781 44 H 2.969861 5.152691 2.543070 3.533852 2.452877 45 H 4.131332 4.680134 3.706660 2.394774 3.255815 46 H 4.353986 7.435947 6.389439 2.551559 3.053843 47 H 4.503121 8.580519 6.694417 3.838377 2.509901 48 H 3.202215 7.599311 5.776104 3.652744 2.478103 36 37 38 39 40 36 H 0.000000 37 H 2.267457 0.000000 38 H 4.688455 2.450025 0.000000 39 H 6.302536 4.943420 4.291013 0.000000 40 H 4.766402 4.285492 4.942382 2.466672 0.000000 41 H 8.177584 8.842030 10.136682 7.356453 5.432392 42 H 10.992651 12.208833 13.898024 11.574309 9.473780 43 H 9.606414 11.091785 13.058068 11.492517 9.188883 44 H 5.517840 6.709056 8.679344 7.993087 5.787978 45 H 4.818748 5.488513 7.197786 6.330100 4.285981 46 H 5.804110 6.804807 8.358236 6.276182 3.958388 47 H 5.434162 6.941221 8.818795 7.485024 5.116889 48 H 6.721025 8.073991 9.856564 7.982470 5.616806 41 42 43 44 45 41 H 0.000000 42 H 4.276701 0.000000 43 H 4.940872 2.517842 0.000000 44 H 4.654251 6.243527 4.713270 0.000000 45 H 4.477328 7.181736 6.118643 1.767399 0.000000 46 H 3.372794 6.439342 6.189674 4.649968 4.327959 47 H 4.721869 6.819804 6.077988 4.768145 4.904363 48 H 3.317132 5.107399 4.708925 4.428318 4.775957 46 47 48 46 H 0.000000 47 H 1.769776 0.000000 48 H 1.768655 1.767182 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389673 0.0703977 0.0657591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5949838743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5551354401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.007346 -0.000045 0.001408 Rot= 1.000000 0.000043 -0.000092 0.000172 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2407 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1364 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783140 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055086 -0.000005703 -0.000016240 2 9 0.000039328 -0.000015840 -0.000004133 3 9 0.000069551 -0.000034574 -0.000044161 4 8 0.000016491 -0.000088413 0.000031065 5 7 0.000066166 0.000230782 -0.000017308 6 7 0.000026260 -0.000067893 0.000038653 7 7 0.000078667 0.000107628 -0.000043830 8 7 -0.000068837 0.000018529 -0.000031223 9 7 -0.000012830 -0.000062837 -0.000012497 10 6 -0.000083441 -0.000073679 0.000008834 11 6 -0.000000129 -0.000073628 0.000058263 12 6 -0.000019741 -0.000116276 -0.000001420 13 6 -0.000119563 0.000124588 -0.000060439 14 6 -0.000027317 -0.000049122 -0.000043732 15 6 0.000034106 0.000014412 0.000020444 16 6 0.000160592 0.000008155 -0.000008673 17 6 0.000014979 0.000038444 -0.000042092 18 6 0.000027175 -0.000059136 0.000035481 19 6 0.000042713 0.000083650 0.000044651 20 6 0.000023965 -0.000010104 -0.000012165 21 6 -0.000002383 0.000003174 -0.000079020 22 6 0.000087711 -0.000051001 0.000006805 23 6 -0.000065284 -0.000026648 -0.000022370 24 6 0.000019553 -0.000036645 0.000060962 25 6 -0.000084771 0.000064303 0.000026745 26 6 -0.000013015 -0.000057087 0.000008241 27 6 -0.000003910 0.000016513 -0.000034703 28 6 -0.000093317 0.000037949 0.000140174 29 6 -0.000000936 -0.000007570 -0.000028939 30 6 0.000014453 -0.000007462 -0.000025687 31 6 -0.000011629 0.000023918 0.000075666 32 1 -0.000000923 -0.000001168 -0.000009276 33 1 -0.000021129 -0.000035063 -0.000032538 34 1 0.000019343 0.000037256 0.000008796 35 1 0.000007072 0.000038876 0.000014419 36 1 0.000007851 0.000008460 -0.000013436 37 1 -0.000004022 0.000008588 -0.000001254 38 1 0.000012764 -0.000008043 -0.000015901 39 1 -0.000025588 -0.000001366 0.000013428 40 1 -0.000012755 0.000000440 0.000006740 41 1 0.000015049 -0.000016648 -0.000020061 42 1 -0.000008673 0.000004226 0.000007239 43 1 0.000004501 0.000004881 0.000003121 44 1 -0.000004689 0.000022665 0.000018292 45 1 0.000025089 0.000016828 -0.000012048 46 1 -0.000030495 -0.000011113 -0.000011356 47 1 -0.000037349 -0.000013058 -0.000007069 48 1 -0.000005564 0.000015813 0.000023554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230782 RMS 0.000048349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109501 RMS 0.000028148 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.50D-07 DEPred=-1.33D-06 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.7838D-01 6.5987D-02 Trust test= 5.62D-01 RLast= 2.20D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00381 0.00396 0.00777 0.00848 Eigenvalues --- 0.01077 0.01209 0.01393 0.01676 0.01769 Eigenvalues --- 0.01836 0.01844 0.01864 0.02088 0.02119 Eigenvalues --- 0.02127 0.02184 0.02191 0.02224 0.02227 Eigenvalues --- 0.02228 0.02244 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02303 0.02315 0.02317 Eigenvalues --- 0.02329 0.02399 0.02486 0.02554 0.02619 Eigenvalues --- 0.03020 0.03745 0.04564 0.04988 0.05162 Eigenvalues --- 0.05464 0.05639 0.05698 0.05928 0.06421 Eigenvalues --- 0.07075 0.07575 0.08131 0.09653 0.12756 Eigenvalues --- 0.15806 0.15869 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16052 0.16113 0.16181 0.17043 Eigenvalues --- 0.18921 0.19502 0.20876 0.22008 0.22403 Eigenvalues --- 0.22434 0.22928 0.23432 0.23549 0.23805 Eigenvalues --- 0.24139 0.24573 0.24618 0.24994 0.24999 Eigenvalues --- 0.25004 0.25192 0.25508 0.26050 0.26821 Eigenvalues --- 0.29120 0.29392 0.29633 0.30032 0.31085 Eigenvalues --- 0.31124 0.33519 0.34814 0.34909 0.34977 Eigenvalues --- 0.35050 0.35104 0.35409 0.35453 0.35831 Eigenvalues --- 0.35950 0.35984 0.35995 0.36014 0.36041 Eigenvalues --- 0.36233 0.36308 0.36408 0.36482 0.37676 Eigenvalues --- 0.38876 0.40128 0.41292 0.42161 0.42918 Eigenvalues --- 0.43617 0.44278 0.45243 0.46097 0.46539 Eigenvalues --- 0.47286 0.47477 0.47582 0.47919 0.48180 Eigenvalues --- 0.48375 0.48884 0.49931 0.50206 0.53103 Eigenvalues --- 0.53256 0.53580 0.54578 0.56898 0.60187 Eigenvalues --- 0.64290 0.66525 1.28503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.42189678D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77961 0.38274 -0.16507 0.08670 -0.07743 RFO-DIIS coefs: -0.04039 -0.03073 0.04462 -0.00250 0.02245 Iteration 1 RMS(Cart)= 0.00139525 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27189 0.00000 0.00019 -0.00011 0.00009 3.27198 R2 3.23556 -0.00002 -0.00006 0.00003 -0.00003 3.23553 R3 2.56280 -0.00004 -0.00006 0.00002 -0.00004 2.56276 R4 2.53880 0.00009 0.00000 0.00009 0.00009 2.53889 R5 2.65395 0.00007 -0.00002 0.00012 0.00010 2.65405 R6 1.83733 -0.00001 -0.00004 0.00001 -0.00003 1.83730 R7 2.54842 -0.00002 0.00012 -0.00012 -0.00000 2.54842 R8 2.53790 -0.00006 -0.00007 -0.00001 -0.00007 2.53783 R9 2.72471 0.00009 0.00003 0.00012 0.00015 2.72487 R10 2.49233 -0.00001 -0.00002 -0.00001 -0.00003 2.49231 R11 2.56238 0.00004 0.00007 0.00000 0.00007 2.56245 R12 2.49091 0.00005 0.00011 -0.00005 0.00007 2.49098 R13 2.45936 -0.00001 -0.00003 0.00000 -0.00003 2.45933 R14 2.60070 0.00003 0.00004 -0.00000 0.00004 2.60075 R15 2.19076 0.00001 0.00004 -0.00003 0.00001 2.19078 R16 2.03596 -0.00001 0.00004 -0.00004 -0.00001 2.03595 R17 2.03568 0.00002 -0.00001 0.00005 0.00004 2.03571 R18 2.92490 0.00002 0.00002 0.00003 0.00005 2.92496 R19 2.05293 0.00002 -0.00006 0.00008 0.00003 2.05296 R20 2.05493 -0.00001 -0.00006 0.00003 -0.00003 2.05491 R21 2.94897 -0.00003 0.00024 -0.00035 -0.00010 2.94887 R22 2.86676 -0.00009 0.00017 -0.00032 -0.00015 2.86661 R23 2.88953 -0.00001 -0.00001 0.00000 -0.00001 2.88951 R24 2.83385 -0.00005 0.00011 -0.00021 -0.00009 2.83375 R25 2.05915 0.00001 -0.00007 0.00011 0.00004 2.05919 R26 2.05665 -0.00002 0.00000 -0.00003 -0.00002 2.05663 R27 2.05666 0.00004 -0.00007 0.00012 0.00006 2.05672 R28 2.05705 -0.00002 0.00004 -0.00007 -0.00003 2.05701 R29 2.58390 0.00000 -0.00003 0.00002 -0.00001 2.58389 R30 2.03358 -0.00002 0.00004 -0.00006 -0.00002 2.03355 R31 2.77048 0.00003 -0.00006 0.00008 0.00002 2.77050 R32 2.69688 0.00003 -0.00011 0.00015 0.00004 2.69692 R33 2.64334 -0.00003 0.00009 -0.00013 -0.00005 2.64329 R34 2.64231 -0.00008 0.00014 -0.00024 -0.00010 2.64222 R35 2.60980 0.00007 -0.00006 0.00015 0.00009 2.60989 R36 2.04213 0.00001 -0.00002 0.00003 0.00001 2.04214 R37 2.64320 -0.00009 0.00014 -0.00024 -0.00010 2.64310 R38 2.04126 -0.00002 0.00001 -0.00004 -0.00003 2.04123 R39 2.64079 -0.00005 0.00010 -0.00015 -0.00004 2.64075 R40 2.61215 0.00007 -0.00008 0.00016 0.00008 2.61223 R41 2.04150 -0.00003 0.00003 -0.00007 -0.00004 2.04145 R42 2.04031 -0.00001 0.00000 -0.00001 -0.00001 2.04030 R43 2.62869 -0.00001 0.00008 -0.00008 -0.00000 2.62869 R44 2.62667 -0.00004 0.00000 -0.00009 -0.00009 2.62658 R45 2.61264 -0.00007 0.00005 -0.00013 -0.00008 2.61255 R46 2.03732 0.00001 -0.00000 0.00002 0.00002 2.03734 R47 2.61194 0.00000 0.00006 -0.00004 0.00003 2.61197 R48 2.62288 -0.00001 -0.00005 0.00002 -0.00003 2.62285 R49 2.04022 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60842 0.00002 0.00004 -0.00001 0.00003 2.60845 R51 2.04061 -0.00000 -0.00001 0.00001 -0.00000 2.04060 A1 1.56208 -0.00003 0.00006 -0.00015 -0.00008 1.56200 A2 1.85558 -0.00000 -0.00022 0.00030 0.00008 1.85566 A3 1.91562 0.00006 -0.00021 0.00029 0.00008 1.91570 A4 2.12726 -0.00005 0.00004 -0.00023 -0.00020 2.12706 A5 2.23777 -0.00001 0.00018 -0.00010 0.00008 2.23785 A6 1.78466 -0.00006 0.00042 -0.00051 -0.00010 1.78457 A7 1.78540 -0.00008 0.00030 -0.00041 -0.00012 1.78528 A8 1.95825 0.00000 -0.00011 0.00011 -0.00001 1.95824 A9 2.01167 0.00007 -0.00046 0.00057 0.00011 2.01178 A10 2.12109 -0.00003 0.00026 -0.00027 -0.00001 2.12108 A11 2.15039 -0.00004 0.00021 -0.00031 -0.00010 2.15029 A12 1.92739 0.00001 -0.00005 0.00007 0.00002 1.92742 A13 2.13903 -0.00003 -0.00016 -0.00004 -0.00019 2.13884 A14 2.21668 0.00003 0.00020 -0.00002 0.00018 2.21685 A15 1.97165 0.00003 -0.00024 0.00035 0.00011 1.97176 A16 1.87860 -0.00002 0.00032 -0.00032 -0.00000 1.87860 A17 1.88550 -0.00002 -0.00013 -0.00007 -0.00020 1.88530 A18 1.93180 -0.00001 0.00006 -0.00004 0.00002 1.93182 A19 1.89590 0.00002 0.00012 -0.00003 0.00009 1.89599 A20 1.89875 0.00000 -0.00013 0.00010 -0.00004 1.89871 A21 1.91429 -0.00001 0.00000 0.00007 0.00007 1.91436 A22 1.92799 -0.00001 0.00004 -0.00004 -0.00000 1.92799 A23 1.86708 0.00002 -0.00006 0.00020 0.00014 1.86722 A24 1.90080 0.00004 0.00006 -0.00005 0.00001 1.90081 A25 1.93917 -0.00001 -0.00013 0.00014 0.00001 1.93918 A26 1.91458 -0.00003 0.00009 -0.00032 -0.00023 1.91435 A27 1.94116 0.00004 -0.00015 0.00036 0.00021 1.94136 A28 1.91650 0.00000 0.00015 -0.00016 -0.00001 1.91650 A29 1.87980 -0.00003 0.00013 -0.00035 -0.00022 1.87958 A30 1.91628 -0.00003 0.00014 -0.00010 0.00005 1.91632 A31 1.91190 -0.00000 -0.00017 0.00018 0.00002 1.91192 A32 1.89737 0.00002 -0.00012 0.00007 -0.00005 1.89732 A33 1.91779 0.00004 0.00002 0.00015 0.00016 1.91795 A34 1.92665 0.00001 -0.00013 0.00014 0.00001 1.92666 A35 1.92877 -0.00004 0.00006 -0.00020 -0.00014 1.92863 A36 1.89879 -0.00002 0.00004 -0.00005 -0.00001 1.89878 A37 1.89676 0.00000 0.00006 -0.00001 0.00004 1.89681 A38 1.89444 0.00000 -0.00005 -0.00002 -0.00007 1.89437 A39 1.98569 0.00002 -0.00003 0.00007 0.00005 1.98574 A40 2.15130 -0.00011 -0.00020 -0.00022 -0.00042 2.15088 A41 2.14617 0.00009 0.00022 0.00014 0.00037 2.14654 A42 1.92914 0.00005 -0.00012 0.00024 0.00011 1.92925 A43 2.10586 -0.00003 0.00014 -0.00013 0.00000 2.10586 A44 2.24805 -0.00002 -0.00002 -0.00010 -0.00012 2.24793 A45 1.98956 -0.00005 0.00020 -0.00027 -0.00007 1.98949 A46 2.08519 0.00007 -0.00006 0.00024 0.00018 2.08537 A47 2.20840 -0.00003 -0.00014 0.00003 -0.00011 2.20830 A48 2.11572 0.00000 -0.00010 0.00008 -0.00002 2.11570 A49 2.09167 0.00004 -0.00006 0.00014 0.00008 2.09176 A50 2.07580 -0.00004 0.00015 -0.00022 -0.00007 2.07573 A51 2.10824 0.00002 -0.00008 0.00012 0.00004 2.10828 A52 2.09842 -0.00002 0.00006 -0.00014 -0.00008 2.09833 A53 2.07644 -0.00001 0.00003 0.00001 0.00004 2.07648 A54 2.09004 0.00001 -0.00010 0.00011 0.00001 2.09005 A55 2.10017 0.00001 -0.00008 0.00011 0.00003 2.10020 A56 2.09295 -0.00002 0.00017 -0.00022 -0.00005 2.09291 A57 2.09365 0.00001 -0.00012 0.00013 0.00002 2.09367 A58 2.09526 0.00002 -0.00009 0.00011 0.00003 2.09528 A59 2.09427 -0.00003 0.00020 -0.00025 -0.00005 2.09423 A60 2.08999 0.00002 -0.00013 0.00016 0.00002 2.09002 A61 2.09294 -0.00002 0.00017 -0.00021 -0.00004 2.09290 A62 2.10025 -0.00000 -0.00003 0.00005 0.00002 2.10026 A63 2.10802 0.00002 -0.00004 0.00007 0.00004 2.10805 A64 2.08192 -0.00002 0.00008 -0.00015 -0.00007 2.08185 A65 2.09323 -0.00000 -0.00004 0.00007 0.00003 2.09326 A66 2.10317 0.00004 0.00006 0.00016 0.00022 2.10339 A67 2.13513 -0.00007 0.00006 -0.00032 -0.00025 2.13488 A68 2.04487 0.00002 -0.00013 0.00016 0.00003 2.04491 A69 2.08954 -0.00002 0.00008 -0.00014 -0.00006 2.08948 A70 2.08992 0.00003 -0.00002 0.00016 0.00014 2.09007 A71 2.10372 -0.00002 -0.00006 -0.00002 -0.00008 2.10363 A72 2.06887 -0.00003 0.00002 -0.00008 -0.00006 2.06880 A73 2.07457 -0.00000 0.00002 -0.00003 -0.00001 2.07456 A74 2.13975 0.00003 -0.00005 0.00011 0.00007 2.13982 A75 2.06296 -0.00002 0.00001 -0.00005 -0.00004 2.06292 A76 2.09931 0.00002 -0.00001 0.00006 0.00005 2.09936 A77 2.12090 -0.00000 -0.00000 -0.00001 -0.00001 2.12089 A78 2.07774 -0.00001 -0.00001 -0.00001 -0.00002 2.07772 A79 2.12193 0.00000 -0.00001 0.00003 0.00002 2.12195 A80 2.08350 0.00000 0.00002 -0.00002 0.00001 2.08351 A81 2.07413 -0.00002 -0.00001 -0.00010 -0.00011 2.07402 A82 2.05737 0.00003 -0.00009 0.00019 0.00010 2.05747 A83 2.15149 -0.00001 0.00010 -0.00008 0.00002 2.15151 A84 3.14087 0.00002 0.00156 -0.00098 0.00057 3.14144 A85 3.14029 0.00010 0.00055 0.00151 0.00206 3.14235 D1 0.00015 0.00001 0.00029 -0.00019 0.00010 0.00025 D2 3.13481 -0.00001 0.00015 -0.00085 -0.00070 3.13411 D3 0.00564 -0.00001 -0.00021 0.00011 -0.00009 0.00555 D4 -3.11967 -0.00000 0.00010 0.00002 0.00012 -3.11955 D5 1.23937 -0.00001 -0.00136 -0.00001 -0.00138 1.23799 D6 -0.85597 -0.00005 -0.00146 0.00003 -0.00143 -0.85741 D7 -2.93895 -0.00002 -0.00155 0.00031 -0.00124 -2.94018 D8 0.00622 0.00000 -0.00009 0.00020 0.00012 0.00634 D9 3.07727 -0.00001 -0.00000 -0.00045 -0.00045 3.07682 D10 -0.00799 -0.00000 0.00010 -0.00025 -0.00015 -0.00815 D11 -3.13672 -0.00003 0.00042 -0.00116 -0.00075 -3.13747 D12 -3.07334 0.00001 0.00002 0.00046 0.00048 -3.07286 D13 0.08112 -0.00001 0.00034 -0.00045 -0.00012 0.08100 D14 -1.35132 -0.00002 -0.00136 -0.00006 -0.00142 -1.35274 D15 2.79387 -0.00002 -0.00150 -0.00002 -0.00152 2.79235 D16 0.74628 0.00000 -0.00145 0.00007 -0.00137 0.74491 D17 1.70574 -0.00004 -0.00128 -0.00083 -0.00211 1.70363 D18 -0.43225 -0.00003 -0.00142 -0.00079 -0.00221 -0.43446 D19 -2.47984 -0.00001 -0.00137 -0.00069 -0.00206 -2.48190 D20 -0.00267 -0.00000 0.00005 -0.00010 -0.00005 -0.00272 D21 3.13068 0.00000 -0.00003 0.00008 0.00005 3.13073 D22 -0.00189 -0.00000 -0.00000 -0.00004 -0.00004 -0.00193 D23 -3.13509 -0.00000 0.00009 -0.00022 -0.00013 -3.13523 D24 0.00582 0.00000 -0.00006 0.00017 0.00011 0.00594 D25 3.13384 0.00003 -0.00040 0.00113 0.00074 3.13458 D26 -0.00593 -0.00001 -0.00028 0.00021 -0.00008 -0.00601 D27 -3.14061 0.00002 -0.00014 0.00087 0.00073 -3.13989 D28 0.01053 -0.00000 0.00012 -0.00012 0.00000 0.01053 D29 -3.13909 0.00000 0.00000 -0.00006 -0.00005 -3.13914 D30 1.24694 0.00002 0.00004 0.00019 0.00023 1.24716 D31 -2.92441 0.00002 0.00012 0.00015 0.00028 -2.92413 D32 -0.81365 -0.00000 0.00019 -0.00019 0.00000 -0.81364 D33 -2.92825 0.00000 0.00033 -0.00001 0.00032 -2.92794 D34 -0.81641 0.00001 0.00041 -0.00004 0.00037 -0.81604 D35 1.29435 -0.00001 0.00048 -0.00039 0.00010 1.29444 D36 -0.84470 0.00001 0.00027 0.00007 0.00034 -0.84436 D37 1.26714 0.00002 0.00035 0.00004 0.00039 1.26753 D38 -2.90528 -0.00000 0.00042 -0.00031 0.00012 -2.90517 D39 -0.97728 -0.00001 -0.00106 0.00000 -0.00105 -0.97833 D40 1.14738 -0.00002 -0.00087 0.00000 -0.00086 1.14651 D41 -3.07243 -0.00002 -0.00085 -0.00021 -0.00106 -3.07348 D42 -3.08071 -0.00002 -0.00112 -0.00003 -0.00115 -3.08185 D43 -0.95605 -0.00003 -0.00093 -0.00003 -0.00096 -0.95701 D44 1.10733 -0.00002 -0.00091 -0.00024 -0.00115 1.10618 D45 1.07672 -0.00001 -0.00106 0.00003 -0.00102 1.07569 D46 -3.08181 -0.00002 -0.00087 0.00003 -0.00083 -3.08265 D47 -1.01843 -0.00001 -0.00085 -0.00018 -0.00103 -1.01946 D48 0.08374 -0.00000 0.00031 -0.00020 0.00010 0.08385 D49 -3.06426 0.00001 0.00006 0.00011 0.00016 -3.06410 D50 2.17269 -0.00000 0.00020 0.00009 0.00028 2.17297 D51 -0.97532 0.00000 -0.00005 0.00039 0.00034 -0.97497 D52 -2.00787 0.00002 0.00025 -0.00010 0.00015 -2.00771 D53 1.12731 0.00003 0.00000 0.00021 0.00021 1.12753 D54 1.01864 0.00001 0.00035 0.00035 0.00070 1.01934 D55 3.11288 0.00002 0.00032 0.00047 0.00079 3.11368 D56 -1.07443 0.00001 0.00022 0.00040 0.00063 -1.07380 D57 -1.10615 0.00000 0.00015 0.00039 0.00054 -1.10561 D58 0.98810 0.00001 0.00013 0.00051 0.00063 0.98873 D59 3.08397 -0.00000 0.00003 0.00044 0.00047 3.08444 D60 3.09466 -0.00000 0.00031 0.00025 0.00056 3.09523 D61 -1.09428 0.00001 0.00029 0.00037 0.00066 -1.09362 D62 1.00160 -0.00001 0.00019 0.00030 0.00049 1.00209 D63 2.29360 -0.00000 0.00084 0.00067 0.00150 2.29511 D64 -0.85555 -0.00003 0.00068 -0.00006 0.00062 -0.85493 D65 -1.85012 0.00003 0.00085 0.00094 0.00179 -1.84834 D66 1.28390 0.00001 0.00069 0.00022 0.00091 1.28481 D67 0.24113 0.00002 0.00066 0.00114 0.00180 0.24293 D68 -2.90802 -0.00000 0.00050 0.00042 0.00093 -2.90710 D69 -0.01022 0.00001 0.00009 -0.00002 0.00007 -0.01015 D70 3.14006 0.00000 0.00022 -0.00009 0.00013 3.14020 D71 3.11340 0.00000 -0.00024 0.00008 -0.00016 3.11324 D72 -0.01950 -0.00000 -0.00011 0.00001 -0.00010 -0.01960 D73 2.94281 0.00001 -0.00162 0.00061 -0.00100 2.94181 D74 -0.19762 0.00001 -0.00167 0.00052 -0.00115 -0.19876 D75 -0.20791 0.00001 -0.00175 0.00069 -0.00107 -0.20897 D76 2.93485 0.00001 -0.00180 0.00059 -0.00121 2.93364 D77 3.13735 -0.00000 -0.00017 -0.00012 -0.00029 3.13706 D78 -0.01843 -0.00001 -0.00017 -0.00020 -0.00037 -0.01880 D79 -0.00539 -0.00000 -0.00012 -0.00003 -0.00015 -0.00554 D80 3.12201 -0.00000 -0.00012 -0.00011 -0.00023 3.12178 D81 -3.14025 0.00001 0.00011 0.00023 0.00034 -3.13991 D82 -0.00535 0.00000 0.00010 0.00007 0.00017 -0.00518 D83 0.00248 0.00000 0.00007 0.00014 0.00020 0.00268 D84 3.13738 -0.00000 0.00005 -0.00002 0.00003 3.13741 D85 0.00472 -0.00000 0.00009 -0.00008 0.00001 0.00473 D86 3.13879 -0.00000 0.00006 -0.00006 0.00001 3.13879 D87 -3.12287 0.00000 0.00009 0.00000 0.00010 -3.12277 D88 0.01120 0.00000 0.00006 0.00003 0.00009 0.01129 D89 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D90 -0.00109 0.00000 -0.00002 0.00009 0.00007 -0.00102 D91 0.00403 -0.00000 0.00003 -0.00003 0.00000 0.00403 D92 -3.13520 0.00000 0.00002 0.00006 0.00008 -3.13512 D93 -3.14099 0.00001 -0.00005 0.00011 0.00006 -3.14093 D94 0.00310 0.00000 0.00000 0.00007 0.00008 0.00317 D95 -0.00178 0.00000 -0.00004 0.00002 -0.00002 -0.00179 D96 -3.14087 0.00000 0.00002 -0.00002 -0.00000 -3.14087 D97 0.00106 -0.00000 0.00001 -0.00013 -0.00012 0.00093 D98 -3.13380 0.00000 0.00003 0.00003 0.00005 -3.13375 D99 3.14014 -0.00000 -0.00004 -0.00009 -0.00014 3.14000 D100 0.00528 0.00000 -0.00003 0.00007 0.00004 0.00532 D101 3.13376 0.00000 -0.00016 0.00020 0.00004 3.13380 D102 -0.01013 0.00000 0.00003 0.00005 0.00008 -0.01005 D103 -0.00174 -0.00000 0.00007 -0.00009 -0.00002 -0.00176 D104 3.13756 -0.00000 0.00026 -0.00024 0.00002 3.13758 D105 0.02881 -0.00000 0.00043 -0.00046 -0.00002 0.02878 D106 -3.13426 0.00000 0.00005 0.00007 0.00012 -3.13413 D107 -3.11900 0.00001 0.00019 -0.00016 0.00004 -3.11896 D108 0.00112 0.00001 -0.00019 0.00037 0.00018 0.00131 D109 -3.14146 -0.00000 -0.00004 -0.00003 -0.00006 -3.14152 D110 -0.00088 -0.00001 0.00009 -0.00028 -0.00019 -0.00107 D111 0.00245 -0.00000 -0.00023 0.00013 -0.00010 0.00234 D112 -3.14016 -0.00001 -0.00010 -0.00012 -0.00023 -3.14039 D113 -3.13849 0.00000 -0.00001 0.00011 0.00010 -3.13838 D114 -0.00151 -0.00000 0.00012 -0.00012 0.00000 -0.00151 D115 0.00413 0.00001 -0.00014 0.00036 0.00022 0.00435 D116 3.14110 0.00000 -0.00001 0.00013 0.00012 3.14122 D117 -0.00463 -0.00000 0.00002 -0.00008 -0.00006 -0.00469 D118 3.13397 -0.00001 0.00006 -0.00018 -0.00012 3.13386 D119 -3.14154 0.00000 -0.00011 0.00015 0.00004 -3.14150 D120 -0.00294 -0.00000 -0.00006 0.00005 -0.00001 -0.00295 D121 3.12244 -0.00000 -0.00023 0.00023 -0.00000 3.12243 D122 0.00212 -0.00001 0.00015 -0.00029 -0.00015 0.00198 D123 -0.01624 -0.00000 -0.00028 0.00033 0.00005 -0.01618 D124 -3.13655 -0.00000 0.00010 -0.00019 -0.00009 -3.13664 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.009420 0.000006 NO RMS Displacement 0.001395 0.000004 NO Predicted change in Energy=-6.956025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900248 8.106527 6.706481 2 9 0 -1.703176 11.026324 3.032087 3 9 0 2.321970 9.177385 -0.075006 4 8 0 1.179297 8.317744 4.490103 5 7 0 1.077432 11.287230 4.981936 6 7 0 2.361361 11.073862 5.334973 7 7 0 2.157890 13.025306 4.214584 8 7 0 -0.479664 7.324792 6.511251 9 7 0 3.573037 4.007418 12.027751 10 6 0 2.965182 12.143234 4.854070 11 6 0 0.977293 12.447276 4.312751 12 6 0 0.045161 10.313962 5.239522 13 6 0 0.064244 9.133704 4.238334 14 6 0 -1.256078 8.316734 4.394489 15 6 0 -1.256397 7.086099 3.486977 16 6 0 -1.426240 7.894250 5.823204 17 6 0 -2.168608 7.378910 8.072787 18 6 0 -0.876132 7.029230 7.795595 19 6 0 2.818210 4.519976 11.312548 20 6 0 0.069596 6.385778 8.712646 21 6 0 -0.203211 6.282556 10.080666 22 6 0 0.691590 5.669856 10.935855 23 6 0 1.888474 5.150229 10.432138 24 6 0 2.174425 5.251086 9.068007 25 6 0 1.269787 5.863487 8.220994 26 6 0 0.191949 9.630407 2.810717 27 6 0 1.222222 9.175695 1.994154 28 6 0 1.317612 9.632281 0.692713 29 6 0 0.421116 10.535077 0.152606 30 6 0 -0.608809 10.998920 0.959153 31 6 0 -0.701352 10.540481 2.257842 32 1 0 4.024905 12.294507 4.975938 33 1 0 0.039174 12.820557 3.937158 34 1 0 0.998813 7.859449 5.328361 35 1 0 -2.084225 8.970574 4.122354 36 1 0 -2.724983 7.237429 8.982976 37 1 0 -1.116013 6.695234 10.486013 38 1 0 0.474512 5.596564 11.991449 39 1 0 3.098927 4.848723 8.680157 40 1 0 1.484366 5.936599 7.165380 41 1 0 1.941052 8.471817 2.381670 42 1 0 0.531291 10.866975 -0.868820 43 1 0 -1.335332 11.710218 0.595460 44 1 0 -0.909995 10.830440 5.205717 45 1 0 0.195698 9.921338 6.242340 46 1 0 -0.403912 6.451957 3.722733 47 1 0 -2.170116 6.511675 3.627357 48 1 0 -1.191451 7.383141 2.441783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843488 0.000000 3 F 8.625942 5.410582 0.000000 4 O 4.647541 4.215551 4.783817 0.000000 5 N 5.377069 3.406136 5.618984 3.011664 0.000000 6 N 6.194404 4.671831 5.732892 3.115649 1.348567 7 N 7.482560 4.505781 5.764893 4.816087 2.185664 8 N 2.551167 5.225218 7.393242 2.796988 4.523744 9 N 9.328560 12.570817 13.220078 9.006944 10.433945 10 C 7.357289 5.134265 5.788417 4.237479 2.076702 11 C 6.293439 3.293041 5.634958 4.138272 1.342961 12 C 3.962345 2.904637 5.892357 2.415115 1.441937 13 C 3.991874 2.856715 4.868690 1.404465 2.493424 14 C 2.844783 3.065602 5.789606 2.437251 3.822853 15 C 3.756158 3.991480 5.464972 2.907889 5.033007 16 C 1.731456 4.204393 7.105237 2.957250 4.299816 17 C 1.712167 6.239304 9.475565 4.992545 5.946856 18 C 2.538461 6.273099 8.762921 4.100162 5.464764 19 C 8.171900 11.460433 12.313167 7.978397 9.428821 20 C 3.975631 7.546267 9.491527 4.774285 6.241647 21 C 4.688923 8.627612 10.857912 6.108004 7.258364 22 C 6.060221 9.843587 11.670474 6.985477 8.194688 23 C 6.749227 10.108867 11.260816 6.770809 8.247743 24 C 6.283523 9.209859 9.951497 5.599275 7.371187 25 C 4.971335 7.900516 8.995145 4.466667 6.320243 26 C 5.202007 2.364126 3.615192 2.349101 2.871121 27 C 6.351686 3.613874 2.343261 2.639637 3.661472 28 C 7.502245 4.067086 1.343524 4.020859 4.603692 29 C 7.738385 3.611835 2.346994 4.930039 4.931421 30 C 6.829964 2.344237 3.602352 4.780547 4.371420 31 C 5.527175 1.356153 4.054712 3.668840 3.338022 32 H 8.275971 6.180433 6.174826 4.914078 3.114842 33 H 6.207370 2.659738 5.880588 4.677708 2.126178 34 H 4.142818 4.754232 5.716999 0.972258 3.446139 35 H 2.844325 2.357963 6.088937 3.348433 4.012711 36 H 2.443047 7.128317 10.549038 6.049495 6.845989 37 H 4.411361 8.640840 11.380506 6.622078 7.496165 38 H 6.754243 10.700224 12.721427 8.010726 9.048782 39 H 7.106250 9.650060 9.797646 5.768504 7.695300 40 H 4.913656 7.290394 7.976683 3.594443 5.793295 41 H 6.501970 4.497661 2.584218 2.247109 3.928584 42 H 8.762461 4.498368 2.586771 5.969635 5.891199 43 H 7.264993 2.557375 4.498958 5.744605 5.024094 44 H 3.692304 2.322106 6.408137 3.345278 2.051487 45 H 3.618543 3.890044 6.706964 2.570859 2.057117 46 H 4.227535 4.805197 5.411212 2.564483 5.211510 47 H 3.543678 4.577602 6.402525 3.901894 5.931894 48 H 4.650906 3.726005 4.679494 3.269487 5.180938 6 7 8 9 10 6 N 0.000000 7 N 2.259381 0.000000 8 N 4.848771 6.687842 0.000000 9 N 9.807960 12.015429 7.606651 0.000000 10 C 1.318872 1.355991 6.150658 10.863825 0.000000 11 C 2.201556 1.318167 5.761594 11.725627 2.082587 12 C 2.439537 3.586852 3.290573 9.914558 3.467179 13 C 3.200558 4.419104 2.955359 9.963205 4.225143 14 C 4.644581 5.818779 2.463219 10.007859 5.715973 15 C 5.692584 6.889191 3.131536 10.283313 6.727948 16 C 4.969328 6.462305 1.301420 8.865474 6.186895 17 C 6.455146 8.092349 2.300838 7.744365 7.708094 18 C 5.735422 7.614582 1.376257 6.843800 7.039978 19 C 8.882203 11.097646 6.464937 1.159308 9.992377 20 C 6.216027 8.287151 2.455519 5.377790 7.511413 21 C 7.214932 9.243938 3.728727 4.819486 8.467796 22 C 7.959981 10.071155 4.867009 3.501238 9.168530 23 C 7.829057 10.037300 5.070518 2.586455 9.009787 24 C 6.919192 9.164851 4.228646 3.501844 8.116913 25 C 6.055465 8.254192 2.849423 4.820929 7.324326 26 C 3.627916 4.166666 4.411448 11.313862 4.263849 27 C 4.007710 4.541507 5.169760 11.528681 4.474741 28 C 4.971735 4.962082 6.512302 12.853370 5.131887 29 C 5.559835 5.071222 7.179812 13.912728 5.582311 30 C 5.289171 4.728498 6.658955 13.743464 5.408627 31 C 4.374178 4.263620 5.336786 12.506096 4.769977 32 H 2.094340 2.144637 6.880872 10.890735 1.077380 33 H 3.224497 2.146589 6.090860 12.474666 3.140225 34 H 3.491280 5.410179 1.967481 8.145342 4.737338 35 H 5.065323 5.868977 3.315123 10.914799 6.008135 36 H 7.341460 8.948717 3.340437 7.705108 8.572792 37 H 7.602481 9.493107 4.074312 5.620364 8.834910 38 H 8.824379 10.885752 5.824929 3.482465 10.000225 39 H 7.105394 9.363942 4.862241 3.484101 8.238126 40 H 5.523674 7.707827 2.492464 5.632667 6.786551 41 H 3.958446 4.913334 4.922293 10.753655 4.543226 42 H 6.471399 5.757188 8.248305 14.920700 6.348553 43 H 6.044292 5.199049 7.413549 14.632925 6.067757 44 H 3.282945 3.900218 3.765524 10.639142 4.106589 45 H 2.615668 4.194831 2.696383 8.935986 3.812369 46 H 5.622105 7.072034 2.922911 9.527079 6.709795 47 H 6.653103 7.842439 3.440294 10.479586 7.719492 48 H 5.883404 6.796686 4.131660 11.224377 6.764260 11 12 13 14 15 11 C 0.000000 12 C 2.505754 0.000000 13 C 3.437871 1.547821 0.000000 14 C 4.696382 2.529076 1.560473 0.000000 15 C 5.866302 3.896738 2.549768 1.529065 0.000000 16 C 5.365490 2.891489 2.503917 1.499558 2.477885 17 C 7.051447 4.641411 4.771578 3.904113 4.684818 18 C 6.702284 4.262834 4.238776 3.656439 4.325739 19 C 10.734440 8.839780 8.883429 8.881144 9.188414 20 C 7.544849 5.243454 5.250770 4.912482 5.436572 21 C 8.524447 6.304807 6.506413 6.130172 6.725445 22 C 9.480536 7.377927 7.566280 7.320440 7.828549 23 C 9.566820 7.551503 7.586771 7.507873 7.865943 24 C 8.708085 6.695056 6.546245 6.558073 6.803360 25 C 7.661997 5.495053 5.292374 5.200053 5.503389 26 C 3.287495 2.527427 1.516942 2.516119 3.004753 27 C 4.017352 3.635043 2.525672 3.555474 3.569102 28 C 4.598336 4.770460 3.793539 4.696561 4.573453 29 C 4.612228 5.105580 4.334095 5.072238 5.082080 30 C 3.982471 4.383880 3.832109 4.406201 4.703130 31 C 3.267471 3.082046 2.547059 3.133374 3.708316 32 H 3.122674 4.453133 5.120700 6.636983 7.565492 33 H 1.077254 2.824749 3.699219 4.708636 5.896200 34 H 4.698945 2.634764 1.919714 2.483095 3.012430 35 H 4.636442 2.754458 2.157773 1.089675 2.154124 36 H 7.915830 5.581416 5.821278 4.937286 5.690839 37 H 8.693508 6.478363 6.809745 6.305200 7.011347 38 H 10.302788 8.247830 8.531733 8.252761 8.805725 39 H 9.017404 7.143689 6.877511 7.025676 7.137493 40 H 7.126256 4.994151 4.561340 4.566499 4.729036 41 H 4.523514 3.892970 2.721710 3.781155 3.655899 42 H 5.435526 6.152559 5.413445 6.115623 6.038528 43 H 4.439565 5.042083 4.676299 5.094569 5.454318 44 H 2.640720 1.086377 2.182632 2.663941 4.134508 45 H 3.273311 1.087409 2.157240 2.845516 4.211791 46 H 6.180591 4.173416 2.770701 2.157507 1.088323 47 H 6.753318 4.686567 3.498670 2.163838 1.088370 48 H 5.818027 4.236303 2.805145 2.165372 1.088524 16 17 18 19 20 16 C 0.000000 17 C 2.424316 0.000000 18 C 2.222882 1.367336 0.000000 19 C 7.715825 6.598326 5.684494 0.000000 20 C 3.586346 2.530867 1.466087 4.218481 0.000000 21 C 4.713738 3.016016 2.496376 3.708532 1.398770 22 C 5.964254 4.393035 3.763892 2.446759 2.417040 23 C 6.305493 5.195524 4.257352 1.427147 2.791335 24 C 5.520856 4.937614 3.753229 2.446823 2.417460 25 C 4.140284 3.760456 2.478888 3.709493 1.398202 26 C 3.835082 6.191191 5.723279 10.261329 6.736123 27 C 4.828879 7.188598 6.532007 10.538280 7.365481 28 C 6.072183 8.467402 7.876504 11.881428 8.741661 29 C 6.522452 8.910518 8.508178 12.902395 9.519166 30 C 5.828050 8.132726 7.909920 12.685186 9.047539 31 C 4.498867 6.779525 6.559431 11.428975 7.714947 32 H 7.056564 8.491947 7.726174 10.102082 8.032467 33 H 5.474770 7.182566 7.018888 11.446355 8.013276 34 H 2.475270 4.218453 3.208103 7.090330 3.806381 35 H 2.117619 4.259863 4.326778 9.774486 5.691300 36 H 3.478837 1.076111 2.207141 6.598367 2.933949 37 H 4.824486 2.720116 2.721662 4.570887 2.155519 38 H 6.851237 5.051609 4.634863 2.666996 3.396670 39 H 6.157479 5.875174 4.619324 2.667650 3.397123 40 H 3.755723 4.030865 2.676371 4.580934 2.144148 41 H 4.849370 7.104404 6.271217 9.805459 6.923522 42 H 7.579724 9.970375 9.580251 13.924802 10.587671 43 H 6.472958 8.681301 8.600259 13.557561 9.808781 44 H 3.044505 4.660178 4.599762 9.540170 5.745708 45 H 2.629723 3.924847 3.453362 7.858707 4.314916 46 H 2.745422 4.785015 4.140585 8.468761 5.012766 47 H 2.699372 4.529232 4.395050 9.376162 5.558086 48 H 3.427881 5.715161 5.374754 10.147195 6.473692 21 22 23 24 25 21 C 0.000000 22 C 1.381094 0.000000 23 C 2.404338 1.398668 0.000000 24 C 2.782546 2.421368 1.397423 0.000000 25 C 2.409091 2.782495 2.404302 1.382330 0.000000 26 C 8.013514 9.052816 9.002013 7.890649 6.680008 27 C 8.705962 9.619069 9.372718 8.145468 7.053121 28 C 10.083016 11.000667 10.736436 9.490761 8.419091 29 C 10.818507 11.833089 11.696944 10.510901 9.361777 30 C 10.276701 11.385277 11.409691 10.321700 9.090441 31 C 8.920461 10.048442 10.128234 9.089892 7.830634 32 H 8.948674 9.514074 9.239868 8.353388 7.712268 33 H 8.974792 10.026960 10.219521 9.390517 8.262353 34 H 5.149355 6.027661 5.846358 4.708564 3.524857 35 H 6.801848 8.063727 8.377992 7.512002 6.140214 36 H 2.911364 4.236036 5.266921 5.287437 4.292612 37 H 1.080655 2.126308 3.378887 3.863066 3.393251 38 H 2.140324 1.080172 2.151733 3.399348 3.862647 39 H 3.862826 3.399663 2.150707 1.080291 2.141572 40 H 3.386221 3.862141 3.384285 2.136843 1.079681 41 H 8.286450 9.087696 8.708946 7.425273 6.430527 42 H 11.893175 12.899073 12.737141 11.531636 10.402162 43 H 10.986825 12.145705 12.255064 11.217078 9.955886 44 H 6.704321 7.875988 8.210463 7.453866 6.205962 45 H 5.304018 6.352173 6.571406 5.806119 4.640570 46 H 6.363355 7.337639 7.208720 6.054905 4.835486 47 H 6.750289 7.893806 8.039324 7.075648 5.775342 48 H 7.780773 8.867382 8.849723 7.731858 6.462687 26 27 28 29 30 26 C 0.000000 27 C 1.391043 0.000000 28 C 2.398554 1.382504 0.000000 29 C 2.817180 2.425075 1.382195 0.000000 30 C 2.437690 2.783532 2.376929 1.387953 0.000000 31 C 1.389925 2.373249 2.711212 2.385788 1.380335 32 H 5.145596 5.145197 5.723889 6.272752 6.267728 33 H 3.386631 4.296496 4.725033 4.437582 3.550600 34 H 3.182114 3.591567 4.973308 5.855011 5.615221 35 H 2.708641 3.937499 4.875734 4.948060 4.036939 36 H 7.234059 8.257175 9.529236 9.937196 9.110913 37 H 8.320828 9.150503 10.509876 11.130430 10.466137 38 H 10.031828 10.644959 12.027437 12.827703 12.331690 39 H 8.109584 8.182136 9.479175 10.593603 10.544483 40 H 5.854711 6.107539 7.455286 8.453135 8.278026 41 H 2.141442 1.078114 2.141946 3.396465 3.861554 42 H 3.896569 3.396238 2.140363 1.079632 2.158408 43 H 3.400818 3.862801 3.371260 2.159210 1.079840 44 H 2.896616 4.195076 5.173492 5.233835 4.260564 45 H 3.443935 4.433601 5.669268 6.124733 5.451649 46 H 3.359965 3.612623 4.717957 5.486196 5.324868 47 H 3.996591 4.612191 5.523998 5.914063 5.449069 48 H 2.664604 3.039645 3.796481 4.216089 3.951141 31 32 33 34 35 31 C 0.000000 32 H 5.727316 0.000000 33 H 2.926982 4.152329 0.000000 34 H 4.416625 5.380630 5.241083 0.000000 35 H 2.802383 7.007039 4.400623 3.492016 0.000000 36 H 7.760970 9.337632 8.016992 5.254501 5.200001 37 H 9.091791 9.388387 9.041103 5.694669 6.827208 38 H 10.980349 10.328849 10.828074 7.056364 8.936092 39 H 9.385327 8.367698 9.767715 4.970864 8.039172 40 H 7.075098 7.188253 7.739436 2.703285 5.585683 41 H 3.358125 5.068099 4.994820 3.153695 4.413796 42 H 3.376688 6.957326 5.211150 6.904262 5.945509 43 H 2.129256 6.947094 3.780088 6.532764 4.528296 44 H 2.969440 5.152623 2.543763 3.533465 2.451855 45 H 4.130891 4.679586 3.707267 2.394105 3.255202 46 H 4.353206 7.437764 6.387595 2.554743 3.053945 47 H 4.501568 8.581264 6.691706 3.840835 2.509698 48 H 3.200442 7.599594 5.772008 3.654649 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.267572 0.000000 38 H 4.688296 2.450139 0.000000 39 H 6.302027 4.943322 4.290860 0.000000 40 H 4.765966 4.285335 4.942304 2.466745 0.000000 41 H 8.177581 8.842073 10.137340 7.357881 5.433210 42 H 10.992489 12.208573 13.898452 11.575624 9.474456 43 H 9.606633 11.091492 13.058363 11.493698 9.189626 44 H 5.520108 6.709985 8.680810 7.995257 5.789898 45 H 4.821290 5.489726 7.199560 6.332702 4.288451 46 H 5.802973 6.805015 8.359126 6.278240 3.960178 47 H 5.432978 6.941613 8.819836 7.487256 5.118941 48 H 6.720131 8.073943 9.857150 7.984230 5.618260 41 42 43 44 45 41 H 0.000000 42 H 4.276669 0.000000 43 H 4.940899 2.517828 0.000000 44 H 4.654762 6.243288 4.712684 0.000000 45 H 4.477962 7.181605 6.118120 1.767374 0.000000 46 H 3.373002 6.438116 6.188431 4.650427 4.329499 47 H 4.721821 6.817759 6.075698 4.767689 4.905203 48 H 3.316837 5.105392 4.706719 4.427462 4.776072 46 47 48 46 H 0.000000 47 H 1.769784 0.000000 48 H 1.768658 1.767151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389943 0.0703798 0.0657462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5338725925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4940240992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000305 -0.000089 -0.000223 Rot= 1.000000 -0.000008 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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2004. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2922 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2004. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2398 2137. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783211 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024228 -0.000009709 -0.000002116 2 9 0.000002816 0.000014593 -0.000026855 3 9 0.000040214 -0.000020135 -0.000029365 4 8 0.000027761 -0.000020801 -0.000022061 5 7 0.000024538 0.000117276 -0.000010412 6 7 0.000019887 -0.000038283 0.000021123 7 7 0.000052906 0.000044070 -0.000025489 8 7 -0.000049445 0.000017626 -0.000012917 9 7 -0.000004550 0.000017001 0.000005473 10 6 -0.000037192 -0.000033547 0.000002082 11 6 -0.000007215 -0.000048844 0.000030905 12 6 -0.000018970 -0.000066043 0.000000460 13 6 -0.000080740 0.000076366 -0.000034296 14 6 -0.000006244 -0.000019344 -0.000020640 15 6 0.000011635 0.000013582 0.000019660 16 6 0.000093665 -0.000013613 -0.000004309 17 6 0.000003280 0.000021892 -0.000014856 18 6 0.000012015 -0.000027546 0.000026462 19 6 0.000010842 -0.000058668 -0.000013032 20 6 0.000008243 -0.000001052 -0.000011488 21 6 -0.000003851 -0.000007804 -0.000033577 22 6 0.000033991 -0.000014795 -0.000007386 23 6 -0.000027932 0.000026464 0.000007711 24 6 0.000009700 -0.000013559 0.000025535 25 6 -0.000044087 0.000026811 0.000017205 26 6 0.000028586 -0.000041546 0.000013840 27 6 -0.000001318 0.000005331 -0.000002048 28 6 -0.000065144 0.000023033 0.000077120 29 6 0.000011935 -0.000005749 -0.000018630 30 6 0.000003159 -0.000000138 -0.000007319 31 6 -0.000013818 0.000012412 0.000026475 32 1 0.000002469 0.000000613 -0.000002101 33 1 0.000000867 -0.000011640 -0.000003149 34 1 -0.000003418 0.000008585 -0.000000473 35 1 0.000002067 0.000009463 0.000014408 36 1 0.000002404 0.000011412 -0.000002978 37 1 -0.000001044 0.000000768 0.000003374 38 1 0.000003591 -0.000002098 -0.000005761 39 1 -0.000011539 -0.000001816 0.000002580 40 1 -0.000002947 -0.000001761 -0.000001363 41 1 0.000008654 -0.000010347 -0.000007569 42 1 -0.000005104 0.000002480 0.000005651 43 1 0.000002758 0.000004646 0.000000799 44 1 0.000008878 0.000010448 0.000019834 45 1 0.000021236 0.000002497 -0.000006422 46 1 -0.000013620 -0.000002568 -0.000002115 47 1 -0.000019773 -0.000003316 -0.000001210 48 1 -0.000005918 0.000007355 0.000009243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117276 RMS 0.000026198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062635 RMS 0.000015236 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -7.08D-07 DEPred=-6.96D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.01D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00368 0.00408 0.00658 0.00783 Eigenvalues --- 0.01087 0.01162 0.01343 0.01661 0.01694 Eigenvalues --- 0.01810 0.01843 0.01879 0.02110 0.02121 Eigenvalues --- 0.02154 0.02184 0.02191 0.02224 0.02227 Eigenvalues --- 0.02235 0.02251 0.02256 0.02262 0.02268 Eigenvalues --- 0.02281 0.02296 0.02301 0.02315 0.02316 Eigenvalues --- 0.02324 0.02407 0.02482 0.02544 0.02586 Eigenvalues --- 0.03698 0.04290 0.04692 0.05029 0.05255 Eigenvalues --- 0.05470 0.05627 0.05701 0.05938 0.06751 Eigenvalues --- 0.07088 0.07931 0.08546 0.09615 0.12761 Eigenvalues --- 0.15747 0.15843 0.15882 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16013 0.16079 0.16187 0.16981 Eigenvalues --- 0.18915 0.19445 0.21046 0.22018 0.22395 Eigenvalues --- 0.22504 0.22921 0.23433 0.23517 0.23780 Eigenvalues --- 0.23878 0.24389 0.24593 0.24986 0.24999 Eigenvalues --- 0.25003 0.25147 0.25545 0.26152 0.26739 Eigenvalues --- 0.29145 0.29483 0.30038 0.30631 0.31079 Eigenvalues --- 0.33338 0.33565 0.34827 0.34944 0.35006 Eigenvalues --- 0.35048 0.35102 0.35312 0.35656 0.35834 Eigenvalues --- 0.35951 0.35954 0.35996 0.36014 0.36054 Eigenvalues --- 0.36256 0.36306 0.36469 0.36522 0.37422 Eigenvalues --- 0.38847 0.39940 0.41279 0.42158 0.42918 Eigenvalues --- 0.43526 0.44553 0.45490 0.46096 0.46649 Eigenvalues --- 0.47206 0.47297 0.47542 0.47842 0.48357 Eigenvalues --- 0.48750 0.49089 0.49515 0.50073 0.52929 Eigenvalues --- 0.53133 0.53658 0.54556 0.56657 0.60191 Eigenvalues --- 0.64305 0.66654 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.74620830D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51017 -0.04849 -0.49270 -0.01987 -0.02319 RFO-DIIS coefs: -0.01947 0.01835 0.07979 -0.00229 -0.00229 Iteration 1 RMS(Cart)= 0.00154503 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000160 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 3.27198 0.00001 0.00011 -0.00001 0.00009 3.27207 R2 3.23553 -0.00001 -0.00009 0.00001 -0.00007 3.23546 R3 2.56276 -0.00001 -0.00010 0.00005 -0.00005 2.56271 R4 2.53889 0.00005 0.00008 0.00001 0.00009 2.53898 R5 2.65405 0.00002 0.00007 -0.00003 0.00004 2.65409 R6 1.83730 -0.00000 -0.00002 -0.00002 -0.00004 1.83726 R7 2.54842 -0.00000 -0.00003 0.00005 0.00001 2.54844 R8 2.53783 -0.00004 -0.00004 -0.00004 -0.00008 2.53775 R9 2.72487 0.00004 0.00014 -0.00000 0.00014 2.72501 R10 2.49231 -0.00001 -0.00004 0.00002 -0.00003 2.49228 R11 2.56245 0.00001 0.00011 -0.00004 0.00007 2.56252 R12 2.49098 0.00003 0.00003 0.00005 0.00008 2.49105 R13 2.45933 -0.00002 -0.00001 -0.00004 -0.00004 2.45928 R14 2.60075 0.00002 0.00007 0.00001 0.00007 2.60082 R15 2.19078 -0.00001 0.00005 -0.00004 0.00001 2.19079 R16 2.03595 -0.00000 -0.00001 0.00001 -0.00000 2.03595 R17 2.03571 0.00000 0.00002 0.00000 0.00002 2.03573 R18 2.92496 0.00001 0.00011 -0.00004 0.00007 2.92503 R19 2.05296 -0.00000 -0.00002 0.00002 -0.00000 2.05295 R20 2.05491 -0.00000 -0.00004 0.00001 -0.00003 2.05488 R21 2.94887 -0.00000 0.00003 0.00000 0.00003 2.94890 R22 2.86661 -0.00003 -0.00008 -0.00004 -0.00011 2.86649 R23 2.88951 -0.00002 -0.00001 -0.00005 -0.00006 2.88945 R24 2.83375 -0.00001 -0.00006 0.00001 -0.00005 2.83371 R25 2.05919 -0.00000 -0.00002 0.00001 -0.00001 2.05918 R26 2.05663 -0.00001 -0.00002 -0.00001 -0.00003 2.05661 R27 2.05672 0.00002 0.00001 0.00004 0.00005 2.05677 R28 2.05701 -0.00001 -0.00001 -0.00001 -0.00002 2.05699 R29 2.58389 0.00000 0.00000 -0.00000 -0.00000 2.58389 R30 2.03355 -0.00001 -0.00002 -0.00001 -0.00002 2.03353 R31 2.77050 0.00000 0.00005 -0.00003 0.00002 2.77052 R32 2.69692 0.00002 -0.00006 0.00008 0.00002 2.69694 R33 2.64329 -0.00001 0.00005 -0.00006 -0.00001 2.64328 R34 2.64222 -0.00004 0.00002 -0.00009 -0.00007 2.64215 R35 2.60989 0.00002 0.00004 0.00001 0.00005 2.60994 R36 2.04214 0.00000 -0.00002 0.00002 -0.00000 2.04214 R37 2.64310 -0.00003 0.00001 -0.00007 -0.00006 2.64304 R38 2.04123 -0.00001 -0.00002 0.00000 -0.00002 2.04121 R39 2.64075 -0.00002 0.00001 -0.00005 -0.00004 2.64071 R40 2.61223 0.00002 0.00003 0.00002 0.00006 2.61228 R41 2.04145 -0.00001 -0.00003 -0.00001 -0.00003 2.04142 R42 2.04030 0.00000 -0.00003 0.00002 -0.00001 2.04029 R43 2.62869 -0.00001 0.00005 -0.00005 -0.00000 2.62869 R44 2.62658 0.00003 -0.00012 0.00013 0.00001 2.62658 R45 2.61255 -0.00004 -0.00004 -0.00004 -0.00008 2.61247 R46 2.03734 0.00001 0.00002 0.00001 0.00003 2.03737 R47 2.61197 -0.00001 0.00007 -0.00006 0.00001 2.61198 R48 2.62285 -0.00001 -0.00005 0.00001 -0.00004 2.62281 R49 2.04021 -0.00001 0.00001 -0.00002 -0.00001 2.04020 R50 2.60845 0.00001 0.00005 -0.00001 0.00004 2.60850 R51 2.04060 0.00000 -0.00001 0.00001 -0.00000 2.04060 A1 1.56200 -0.00000 -0.00007 0.00003 -0.00004 1.56196 A2 1.85566 -0.00001 0.00004 -0.00008 -0.00004 1.85563 A3 1.91570 0.00003 0.00010 -0.00005 0.00005 1.91575 A4 2.12706 -0.00004 -0.00021 0.00002 -0.00019 2.12687 A5 2.23785 0.00001 0.00009 0.00002 0.00011 2.23796 A6 1.78457 -0.00003 -0.00013 0.00008 -0.00005 1.78452 A7 1.78528 -0.00003 -0.00015 0.00007 -0.00008 1.78521 A8 1.95824 0.00001 -0.00006 0.00007 0.00001 1.95825 A9 2.01178 0.00003 0.00015 -0.00010 0.00005 2.01184 A10 2.12108 -0.00001 -0.00005 0.00008 0.00003 2.12111 A11 2.15029 -0.00002 -0.00010 0.00002 -0.00008 2.15021 A12 1.92742 0.00001 0.00002 -0.00001 0.00002 1.92743 A13 2.13884 -0.00001 -0.00015 -0.00003 -0.00017 2.13867 A14 2.21685 0.00001 0.00013 0.00004 0.00016 2.21702 A15 1.97176 0.00001 0.00001 0.00007 0.00007 1.97184 A16 1.87860 -0.00001 0.00002 0.00005 0.00007 1.87867 A17 1.88530 -0.00002 -0.00008 -0.00016 -0.00024 1.88506 A18 1.93182 0.00001 0.00001 0.00010 0.00011 1.93193 A19 1.89599 -0.00000 0.00019 -0.00015 0.00004 1.89603 A20 1.89871 0.00000 -0.00016 0.00009 -0.00007 1.89864 A21 1.91436 -0.00001 0.00020 -0.00024 -0.00003 1.91433 A22 1.92799 0.00000 -0.00002 -0.00014 -0.00016 1.92783 A23 1.86722 -0.00003 0.00024 -0.00048 -0.00024 1.86698 A24 1.90081 -0.00000 -0.00003 0.00018 0.00015 1.90096 A25 1.93918 0.00003 -0.00016 0.00037 0.00020 1.93938 A26 1.91435 0.00001 -0.00023 0.00030 0.00008 1.91442 A27 1.94136 0.00001 0.00007 0.00007 0.00014 1.94150 A28 1.91650 0.00001 -0.00016 0.00016 -0.00000 1.91649 A29 1.87958 -0.00001 -0.00007 0.00001 -0.00006 1.87952 A30 1.91632 -0.00002 0.00026 -0.00020 0.00006 1.91638 A31 1.91192 0.00000 -0.00004 0.00003 -0.00001 1.91190 A32 1.89732 -0.00000 -0.00006 -0.00007 -0.00013 1.89719 A33 1.91795 0.00001 0.00020 -0.00004 0.00016 1.91812 A34 1.92666 0.00000 -0.00008 0.00006 -0.00003 1.92663 A35 1.92863 -0.00001 -0.00011 -0.00002 -0.00012 1.92850 A36 1.89878 -0.00001 -0.00000 -0.00000 -0.00001 1.89878 A37 1.89681 0.00000 0.00007 -0.00002 0.00005 1.89686 A38 1.89437 0.00000 -0.00008 0.00002 -0.00006 1.89432 A39 1.98574 -0.00000 0.00006 -0.00005 0.00001 1.98575 A40 2.15088 -0.00006 -0.00037 -0.00005 -0.00041 2.15047 A41 2.14654 0.00006 0.00030 0.00010 0.00040 2.14694 A42 1.92925 0.00001 0.00010 -0.00001 0.00009 1.92934 A43 2.10586 -0.00001 -0.00009 0.00001 -0.00008 2.10578 A44 2.24793 -0.00000 -0.00000 -0.00000 -0.00001 2.24792 A45 1.98949 -0.00002 -0.00003 -0.00004 -0.00007 1.98942 A46 2.08537 0.00002 0.00011 0.00001 0.00012 2.08548 A47 2.20830 -0.00000 -0.00008 0.00003 -0.00005 2.20825 A48 2.11570 0.00001 -0.00001 0.00004 0.00003 2.11573 A49 2.09176 0.00001 0.00006 0.00001 0.00007 2.09182 A50 2.07573 -0.00002 -0.00005 -0.00005 -0.00010 2.07563 A51 2.10828 0.00001 0.00003 0.00002 0.00005 2.10833 A52 2.09833 -0.00000 0.00005 -0.00002 0.00003 2.09836 A53 2.07648 -0.00001 -0.00007 -0.00000 -0.00008 2.07641 A54 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-3.08185 0.00002 -0.00074 0.00050 -0.00024 -3.08210 D43 -0.95701 0.00001 -0.00049 0.00040 -0.00008 -0.95709 D44 1.10618 0.00001 -0.00068 0.00041 -0.00027 1.10591 D45 1.07569 -0.00002 -0.00038 -0.00025 -0.00063 1.07506 D46 -3.08265 -0.00003 -0.00012 -0.00035 -0.00047 -3.08312 D47 -1.01946 -0.00003 -0.00032 -0.00034 -0.00066 -1.02012 D48 0.08385 -0.00000 -0.00005 -0.00008 -0.00013 0.08372 D49 -3.06410 -0.00000 -0.00014 0.00007 -0.00007 -3.06417 D50 2.17297 -0.00001 0.00025 -0.00045 -0.00020 2.17277 D51 -0.97497 -0.00001 0.00016 -0.00030 -0.00014 -0.97511 D52 -2.00771 0.00001 -0.00004 0.00021 0.00017 -2.00755 D53 1.12753 0.00001 -0.00013 0.00036 0.00023 1.12775 D54 1.01934 0.00000 0.00096 -0.00009 0.00087 1.02021 D55 3.11368 0.00001 0.00104 -0.00008 0.00095 3.11463 D56 -1.07380 0.00000 0.00081 -0.00003 0.00078 -1.07302 D57 -1.10561 -0.00000 0.00095 -0.00020 0.00075 -1.10486 D58 0.98873 -0.00000 0.00102 -0.00020 0.00083 0.98956 D59 3.08444 -0.00001 0.00080 -0.00014 0.00065 3.08509 D60 3.09523 0.00001 0.00089 -0.00001 0.00088 3.09611 D61 -1.09362 0.00001 0.00096 -0.00001 0.00096 -1.09266 D62 1.00209 0.00000 0.00074 0.00005 0.00078 1.00287 D63 2.29511 0.00001 0.00051 0.00063 0.00114 2.29625 D64 -0.85493 -0.00000 0.00034 0.00018 0.00052 -0.85440 D65 -1.84834 0.00002 0.00066 0.00069 0.00135 -1.84699 D66 1.28481 0.00001 0.00049 0.00024 0.00073 1.28554 D67 0.24293 0.00001 0.00073 0.00057 0.00129 0.24423 D68 -2.90710 0.00000 0.00055 0.00012 0.00067 -2.90643 D69 -0.01015 0.00000 -0.00018 0.00043 0.00025 -0.00990 D70 3.14020 0.00000 -0.00016 0.00023 0.00007 3.14026 D71 3.11324 0.00000 -0.00002 0.00019 0.00017 3.11341 D72 -0.01960 0.00000 0.00000 -0.00002 -0.00001 -0.01961 D73 2.94181 0.00001 0.00147 0.00021 0.00168 2.94349 D74 -0.19876 0.00001 0.00137 0.00025 0.00162 -0.19715 D75 -0.20897 0.00001 0.00144 0.00043 0.00187 -0.20710 D76 2.93364 0.00001 0.00134 0.00047 0.00181 2.93545 D77 3.13706 -0.00000 -0.00005 -0.00000 -0.00005 3.13701 D78 -0.01880 -0.00000 0.00008 -0.00007 0.00001 -0.01880 D79 -0.00554 -0.00000 0.00004 -0.00003 0.00001 -0.00553 D80 3.12178 -0.00000 0.00017 -0.00011 0.00007 3.12185 D81 -3.13991 0.00000 0.00011 0.00000 0.00012 -3.13979 D82 -0.00518 0.00000 -0.00001 0.00004 0.00003 -0.00515 D83 0.00268 0.00000 0.00002 0.00003 0.00005 0.00274 D84 3.13741 0.00000 -0.00010 0.00007 -0.00004 3.13737 D85 0.00473 -0.00000 -0.00008 0.00000 -0.00008 0.00465 D86 3.13879 -0.00000 0.00005 -0.00003 0.00002 3.13881 D87 -3.12277 -0.00000 -0.00021 0.00007 -0.00014 -3.12291 D88 0.01129 0.00000 -0.00008 0.00004 -0.00004 0.01125 D89 3.13812 0.00000 0.00008 0.00002 0.00009 3.13822 D90 -0.00102 0.00000 0.00005 0.00003 0.00009 -0.00094 D91 0.00403 0.00000 -0.00005 0.00005 -0.00000 0.00402 D92 -3.13512 0.00000 -0.00007 0.00006 -0.00001 -3.13513 D93 -3.14093 -0.00000 -0.00002 -0.00002 -0.00003 -3.14096 D94 0.00317 -0.00000 0.00003 -0.00004 -0.00001 0.00316 D95 -0.00179 -0.00000 0.00001 -0.00003 -0.00002 -0.00182 D96 -3.14087 -0.00000 0.00005 -0.00005 -0.00000 -3.14087 D97 0.00093 -0.00000 -0.00004 -0.00000 -0.00005 0.00089 D98 -3.13375 0.00000 0.00008 -0.00004 0.00004 -3.13370 D99 3.14000 -0.00000 -0.00009 0.00002 -0.00007 3.13993 D100 0.00532 -0.00000 0.00004 -0.00002 0.00002 0.00534 D101 3.13380 -0.00000 0.00000 0.00002 0.00002 3.13382 D102 -0.01005 0.00000 0.00016 -0.00007 0.00010 -0.00995 D103 -0.00176 -0.00000 0.00009 -0.00013 -0.00004 -0.00179 D104 3.13758 -0.00000 0.00025 -0.00021 0.00004 3.13762 D105 0.02878 0.00000 0.00006 -0.00001 0.00005 0.02883 D106 -3.13413 0.00000 0.00009 0.00001 0.00010 -3.13403 D107 -3.11896 0.00000 -0.00003 0.00014 0.00011 -3.11886 D108 0.00131 0.00000 0.00000 0.00015 0.00016 0.00146 D109 -3.14152 -0.00000 -0.00008 0.00003 -0.00006 -3.14158 D110 -0.00107 -0.00000 -0.00016 0.00004 -0.00012 -0.00119 D111 0.00234 -0.00000 -0.00024 0.00011 -0.00013 0.00221 D112 -3.14039 -0.00000 -0.00032 0.00012 -0.00020 -3.14059 D113 -3.13838 0.00000 0.00005 0.00004 0.00009 -3.13829 D114 -0.00151 0.00000 0.00006 -0.00003 0.00003 -0.00149 D115 0.00435 0.00000 0.00013 0.00004 0.00016 0.00451 D116 3.14122 0.00000 0.00013 -0.00004 0.00009 3.14132 D117 -0.00469 -0.00000 -0.00003 -0.00001 -0.00004 -0.00473 D118 3.13386 -0.00000 -0.00002 -0.00008 -0.00009 3.13376 D119 -3.14150 0.00000 -0.00004 0.00006 0.00003 -3.14147 D120 -0.00295 -0.00000 -0.00002 -0.00000 -0.00003 -0.00298 D121 3.12243 0.00000 -0.00000 -0.00006 -0.00007 3.12237 D122 0.00198 -0.00000 -0.00003 -0.00009 -0.00012 0.00186 D123 -0.01618 0.00000 -0.00002 0.00000 -0.00002 -0.01620 D124 -3.13664 -0.00000 -0.00004 -0.00002 -0.00007 -3.13671 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.008458 0.000006 NO RMS Displacement 0.001545 0.000004 NO Predicted change in Energy=-3.024478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900469 8.105346 6.706269 2 9 0 -1.702931 11.027258 3.032078 3 9 0 2.321325 9.176671 -0.075142 4 8 0 1.178946 8.317652 4.489572 5 7 0 1.078041 11.287341 4.981812 6 7 0 2.361933 11.073738 5.334866 7 7 0 2.158968 13.024634 4.213318 8 7 0 -0.479369 7.324999 6.511455 9 7 0 3.573450 4.008461 12.028704 10 6 0 2.966014 12.142653 4.853314 11 6 0 0.978182 12.446975 4.311959 12 6 0 0.045689 10.314129 5.239695 13 6 0 0.064038 9.133996 4.238289 14 6 0 -1.256354 8.317164 4.394747 15 6 0 -1.257507 7.086889 3.486801 16 6 0 -1.425991 7.894298 5.823384 17 6 0 -2.168719 7.377913 8.072567 18 6 0 -0.876028 7.028816 7.795639 19 6 0 2.818196 4.520227 11.313374 20 6 0 0.069698 6.385609 8.712876 21 6 0 -0.204424 6.280088 10.080452 22 6 0 0.690366 5.667577 10.935833 23 6 0 1.888538 5.150367 10.432784 24 6 0 2.175829 5.253530 9.069130 25 6 0 1.271213 5.865788 8.221941 26 6 0 0.191657 9.630564 2.810682 27 6 0 1.221708 9.175475 1.994052 28 6 0 1.317094 9.631927 0.692610 29 6 0 0.420764 10.534851 0.152422 30 6 0 -0.608900 10.999108 0.959030 31 6 0 -0.701392 10.540904 2.257829 32 1 0 4.025786 12.293720 4.975003 33 1 0 0.040111 12.819933 3.935895 34 1 0 0.998991 7.860036 5.328288 35 1 0 -2.084486 8.971307 4.123316 36 1 0 -2.725251 7.236042 8.982586 37 1 0 -1.118308 6.690758 10.485400 38 1 0 0.472206 5.592514 11.991067 39 1 0 3.101319 4.853048 8.681739 40 1 0 1.486869 5.940613 7.166675 41 1 0 1.940384 8.471342 2.381436 42 1 0 0.530889 10.866576 -0.869062 43 1 0 -1.335243 11.710586 0.595334 44 1 0 -0.909421 10.830742 5.206691 45 1 0 0.196876 9.921389 6.242355 46 1 0 -0.405610 6.451890 3.722312 47 1 0 -2.171759 6.513176 3.626810 48 1 0 -1.192278 7.384394 2.441768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844723 0.000000 3 F 8.625683 5.410557 0.000000 4 O 4.647628 4.215622 4.783258 0.000000 5 N 5.378419 3.406305 5.619027 3.011899 0.000000 6 N 6.195561 4.672057 5.733124 3.116086 1.348574 7 N 7.484123 4.505453 5.764033 4.815853 2.185674 8 N 2.551199 5.225886 7.392959 2.797031 4.523880 9 N 9.328688 12.571515 13.220488 9.007846 10.433976 10 C 7.358594 5.134204 5.788122 4.237517 2.076659 11 C 6.294950 3.292728 5.634322 4.138014 1.342917 12 C 3.963510 2.905133 5.892353 2.415135 1.442011 13 C 3.992160 2.856845 4.868558 1.404487 2.493576 14 C 2.844488 3.066090 5.789512 2.437146 3.823088 15 C 3.755203 3.991452 5.464674 2.908029 5.033254 16 C 1.731506 4.205178 7.104891 2.957022 4.300135 17 C 1.712129 6.240288 9.475293 4.992777 5.947928 18 C 2.538504 6.273979 8.762736 4.100500 5.465441 19 C 8.172002 11.461322 12.313718 7.979464 9.429244 20 C 3.975658 7.547091 9.491528 4.774884 6.242161 21 C 4.688852 8.629062 10.858439 6.109282 7.260402 22 C 6.060200 9.844968 11.671133 6.986837 8.196488 23 C 6.749326 10.109744 11.261213 6.771778 8.248178 24 C 6.283690 9.210142 9.951378 5.599551 7.370087 25 C 4.971500 7.900695 8.994791 4.466624 6.318939 26 C 5.202223 2.364156 3.615174 2.348861 2.871305 27 C 6.351575 3.613878 2.343229 2.639187 3.661601 28 C 7.502158 4.067015 1.343571 4.020364 4.603780 29 C 7.738604 3.611782 2.347034 4.929674 4.931660 30 C 6.830512 2.344190 3.602361 4.780306 4.371684 31 C 5.527794 1.356128 4.054714 3.668678 3.338208 32 H 8.277244 6.180379 6.174557 4.914189 3.114810 33 H 6.208809 2.658715 5.879261 4.676968 2.126047 34 H 4.143042 4.754394 5.716568 0.972235 3.445681 35 H 2.843828 2.358669 6.089367 3.348342 4.012805 36 H 2.442951 7.129305 10.548763 6.049777 6.847207 37 H 4.411234 8.642859 11.381383 6.623753 7.499467 38 H 6.754136 10.701922 12.722375 8.012383 9.051395 39 H 7.106433 9.649889 9.797197 5.768298 7.693065 40 H 4.913937 7.289971 7.975732 3.593328 5.790360 41 H 6.501691 4.497754 2.584063 2.246697 3.928797 42 H 8.762662 4.498296 2.586841 5.969250 5.891447 43 H 7.265756 2.557314 4.498972 5.744409 5.024367 44 H 3.693344 2.323191 6.408699 3.345319 2.051599 45 H 3.620328 3.890770 6.706613 2.570735 2.056999 46 H 4.226374 4.805565 5.411216 2.565264 5.212404 47 H 3.542470 4.577165 6.402066 3.902271 5.932106 48 H 4.650124 3.725545 4.678942 3.269125 5.180653 6 7 8 9 10 6 N 0.000000 7 N 2.259438 0.000000 8 N 4.848753 6.687907 0.000000 9 N 9.807823 12.015507 7.606892 0.000000 10 C 1.318857 1.356027 6.150601 10.863714 0.000000 11 C 2.201564 1.318209 5.761673 11.725702 2.082583 12 C 2.439478 3.586953 3.290587 9.914495 3.467144 13 C 3.200844 4.418871 2.955511 9.963817 4.225132 14 C 4.644839 5.818730 2.463443 10.008458 5.716034 15 C 5.693036 6.888901 3.132208 10.284891 6.728019 16 C 4.969493 6.462553 1.301397 8.865672 6.187024 17 C 6.456077 8.093709 2.300820 7.744465 7.709203 18 C 5.735956 7.615383 1.376296 6.843920 7.040589 19 C 8.882524 11.098212 6.465223 1.159315 9.992777 20 C 6.216417 8.287805 2.455643 5.377902 7.511885 21 C 7.217053 9.246501 3.728964 4.819576 8.470202 22 C 7.961881 10.073495 4.867284 3.501315 9.170727 23 C 7.829380 10.037876 5.070782 2.586473 9.010188 24 C 6.917672 9.163474 4.228802 3.501803 8.115264 25 C 6.053727 8.252651 2.849491 4.820934 7.322502 26 C 3.628272 4.166223 4.411533 11.314438 4.263801 27 C 4.008061 4.540883 5.169609 11.529223 4.474609 28 C 4.972027 4.961311 6.512154 12.853853 5.131680 29 C 5.560240 5.070627 7.179881 13.913278 5.582268 30 C 5.289552 4.728027 6.659225 13.744049 5.408618 31 C 4.374475 4.263157 5.337104 12.506682 4.769906 32 H 2.094341 2.144623 6.880792 10.890584 1.077380 33 H 3.224465 2.146723 6.090785 12.474778 3.140266 34 H 3.490779 5.409416 1.967663 8.146045 4.736622 35 H 5.065443 5.868940 3.315107 10.915001 6.008151 36 H 7.342562 8.950380 3.340417 7.705177 8.574160 37 H 7.605957 9.497238 4.074646 5.620419 8.838848 38 H 8.827225 10.889213 5.825217 3.482579 10.003545 39 H 7.102481 9.361070 4.862305 3.484023 8.234895 40 H 5.519985 7.704374 2.492375 5.632616 6.782684 41 H 3.958904 4.912845 4.922028 10.754255 4.543195 42 H 6.471813 5.756600 8.248358 14.921236 6.348527 43 H 6.044655 5.198658 7.413931 14.633521 6.067774 44 H 3.282870 3.900636 3.765314 10.638587 4.106700 45 H 2.615132 4.194869 2.696473 8.935648 3.812030 46 H 5.623266 7.072420 2.923539 9.528873 6.710574 47 H 6.653612 7.842084 3.441572 10.482026 7.719588 48 H 5.883340 6.795701 4.132084 11.225794 6.763725 11 12 13 14 15 11 C 0.000000 12 C 2.505847 0.000000 13 C 3.437574 1.547858 0.000000 14 C 4.696312 2.529254 1.560490 0.000000 15 C 5.865980 3.896927 2.549875 1.529034 0.000000 16 C 5.365755 2.891733 2.503909 1.499532 2.477886 17 C 7.052698 4.642212 4.771867 3.903967 4.684469 18 C 6.703027 4.263296 4.239132 3.656577 4.326082 19 C 10.734933 8.840004 8.884203 8.881784 9.189905 20 C 7.545434 5.243742 5.251246 4.912795 5.437382 21 C 8.526697 6.306265 6.507513 6.130537 6.725782 22 C 9.482552 7.379163 7.567394 7.320918 7.829223 23 C 9.567326 7.551735 7.587480 7.508451 7.867299 24 C 8.706933 6.694157 6.546350 6.558627 6.805248 25 C 7.660669 5.493946 5.292253 5.200505 5.505185 26 C 3.287040 2.527582 1.516881 2.516151 3.004579 27 C 4.016803 3.635073 2.525574 3.555394 3.568894 28 C 4.597722 4.770519 3.793406 4.696493 4.573105 29 C 4.611799 5.105854 4.334047 5.072296 5.081646 30 C 3.982120 4.384264 3.832105 4.406378 4.702741 31 C 3.267036 3.082382 2.547056 3.133596 3.708081 32 H 3.122660 4.453090 5.120747 6.637070 7.565648 33 H 1.077264 2.824708 3.698397 4.708109 5.895192 34 H 4.698231 2.634238 1.919690 2.483354 3.013406 35 H 4.636355 2.754472 2.157739 1.089670 2.154084 36 H 7.917322 5.582290 5.821573 4.937079 5.690357 37 H 8.697164 6.480827 6.811295 6.305577 7.011182 38 H 10.305743 8.249642 8.533127 8.253225 8.806112 39 H 9.015011 7.141985 6.877197 7.026217 7.139803 40 H 7.123266 4.991783 4.560437 4.566930 4.731492 41 H 4.523098 3.892991 2.721708 3.781049 3.655824 42 H 5.435137 6.152847 5.413393 6.115670 6.038041 43 H 4.439313 5.042534 4.676315 5.094808 5.453916 44 H 2.641174 1.086376 2.182743 2.664149 4.134685 45 H 3.273446 1.087396 2.157293 2.845887 4.212208 46 H 6.180907 4.174089 2.771371 2.157587 1.088309 47 H 6.752891 4.686760 3.498770 2.163808 1.088396 48 H 5.817064 4.236072 2.804804 2.165246 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222905 1.367336 0.000000 19 C 7.716052 6.598373 5.684608 0.000000 20 C 3.586417 2.530845 1.466096 4.218587 0.000000 21 C 4.713865 3.015838 2.496401 3.708563 1.398765 22 C 5.964427 4.392939 3.763959 2.446755 2.417093 23 C 6.305697 5.195567 4.257456 1.427158 2.791430 24 C 5.521017 4.937736 3.753299 2.446834 2.417500 25 C 4.140391 3.760581 2.478914 3.709534 1.398166 26 C 3.835072 6.191384 5.723534 10.262067 6.736505 27 C 4.828614 7.188503 6.532003 10.538969 7.365669 28 C 6.071961 8.467303 7.876483 11.882062 8.741810 29 C 6.522487 8.910689 8.508391 12.903109 9.519497 30 C 5.828329 8.133172 7.910360 12.685949 9.048038 31 C 4.499195 6.780025 6.559924 11.429739 7.715484 32 H 7.056666 8.493053 7.726771 10.102495 8.032938 33 H 5.474847 7.183771 7.019542 11.446836 8.013797 34 H 2.475244 4.218755 3.208496 7.091197 3.806961 35 H 2.117498 4.259411 4.326615 9.774729 5.691256 36 H 3.478783 1.076099 2.207127 6.598336 2.933892 37 H 4.824682 2.719799 2.721726 4.570866 2.155532 38 H 6.851399 5.051414 4.634902 2.666971 3.396697 39 H 6.157591 5.875316 4.619355 2.667664 3.397122 40 H 3.755805 4.031104 2.676391 4.580943 2.144093 41 H 4.848966 7.104174 6.271097 9.806190 6.923646 42 H 7.579753 9.970525 9.580442 13.925504 10.587979 43 H 6.473392 8.681920 8.600828 13.558344 9.809369 44 H 3.044644 4.660591 4.599827 9.539880 5.745539 45 H 2.630272 3.926192 3.454098 7.858696 4.315251 46 H 2.745219 4.784432 4.140789 8.470447 5.013586 47 H 2.699742 4.529077 4.395901 9.378420 5.559539 48 H 3.427821 5.714838 5.374978 10.148534 6.474330 21 22 23 24 25 21 C 0.000000 22 C 1.381122 0.000000 23 C 2.404350 1.398635 0.000000 24 C 2.782481 2.421284 1.397401 0.000000 25 C 2.408986 2.782424 2.404317 1.382360 0.000000 26 C 8.014495 9.053842 9.002666 7.890725 6.679873 27 C 8.706721 9.619934 9.373278 8.145473 7.052878 28 C 10.083720 11.001476 10.736941 9.490726 8.418832 29 C 10.819411 11.834061 11.697558 10.510961 9.361654 30 C 10.277796 11.386392 11.410388 10.321826 9.090416 31 C 8.921601 10.049580 10.128944 9.090025 7.830614 32 H 8.951204 9.516423 9.240275 8.351556 7.710291 33 H 8.976912 10.028866 10.220004 9.389454 8.261109 34 H 5.150486 6.028822 5.847176 4.708792 3.524820 35 H 6.801820 8.063797 8.378178 7.512205 6.140333 36 H 2.910967 4.235765 5.266893 5.287573 4.292773 37 H 1.080655 2.126286 3.378860 3.863002 3.393174 38 H 2.140336 1.080161 2.151682 3.399258 3.862564 39 H 3.862744 3.399573 2.150674 1.080274 2.141576 40 H 3.386122 3.862062 3.384272 2.136840 1.079673 41 H 8.287137 9.088529 8.709521 7.425294 6.430256 42 H 11.894050 12.900022 12.737738 11.531686 10.402033 43 H 10.988017 12.146891 12.255800 11.217237 9.955923 44 H 6.705149 7.876590 8.210194 7.452684 6.204649 45 H 5.305761 6.353518 6.571458 5.804810 4.639058 46 H 6.363642 7.338338 7.210237 6.057092 4.837553 47 H 6.750870 7.894848 8.041426 7.078635 5.778270 48 H 7.781057 8.867974 8.850912 7.733476 6.464159 26 27 28 29 30 26 C 0.000000 27 C 1.391041 0.000000 28 C 2.398507 1.382460 0.000000 29 C 2.817193 2.425081 1.382202 0.000000 30 C 2.437708 2.783528 2.376892 1.387933 0.000000 31 C 1.389929 2.373244 2.711168 2.385793 1.380356 32 H 5.145604 5.145131 5.723727 6.272727 6.267725 33 H 3.385431 4.295229 4.723660 4.436346 3.549415 34 H 3.181964 3.591255 4.972957 5.854791 5.615114 35 H 2.708958 3.937813 4.876157 4.948631 4.037578 36 H 7.234257 8.257087 9.529140 9.937371 9.111369 37 H 8.322244 9.151638 10.510965 11.131766 10.467716 38 H 10.033146 10.646111 12.028542 12.828985 12.333121 39 H 8.109260 8.181777 9.478783 10.593277 10.544193 40 H 5.853886 6.106609 7.454404 8.452417 8.277407 41 H 2.141517 1.078131 2.141864 3.396443 3.861566 42 H 3.896578 3.396244 2.140396 1.079628 2.158380 43 H 3.400835 3.862796 3.371228 2.159186 1.079838 44 H 2.897181 4.195553 5.174113 5.234747 4.261605 45 H 3.443978 4.433367 5.669069 6.124847 5.451997 46 H 3.360322 3.612889 4.717991 5.486126 5.324870 47 H 3.996236 4.611871 5.523425 5.913241 5.448225 48 H 2.663954 3.039038 3.795774 4.215257 3.950316 31 32 33 34 35 31 C 0.000000 32 H 5.727269 0.000000 33 H 2.925697 4.152379 0.000000 34 H 4.416568 5.379949 5.240113 0.000000 35 H 2.802968 7.007084 4.400109 3.492093 0.000000 36 H 7.761473 9.339022 8.018488 5.254830 5.199444 37 H 9.093424 9.392516 9.044596 5.696136 6.827189 38 H 10.981795 10.332437 10.830886 7.057746 8.936130 39 H 9.385038 8.364098 9.765515 4.970653 8.039394 40 H 7.074456 7.184114 7.736671 2.702198 5.585849 41 H 3.358176 5.068142 4.993759 3.153387 4.414034 42 H 3.376688 6.957309 5.209998 6.904024 5.946097 43 H 2.129275 6.947098 3.779100 6.532705 4.528981 44 H 2.970365 5.152694 2.544290 3.532976 2.451933 45 H 4.131238 4.679176 3.707545 2.393342 3.255394 46 H 4.353417 7.438649 6.387195 2.556353 3.053996 47 H 4.500965 8.581485 6.690522 3.842228 2.509292 48 H 3.199743 7.599141 5.770293 3.655119 2.478292 36 37 38 39 40 36 H 0.000000 37 H 2.266727 0.000000 38 H 4.687844 2.450084 0.000000 39 H 6.302230 4.943241 4.290769 0.000000 40 H 4.766301 4.285278 4.942214 2.466712 0.000000 41 H 8.177365 8.843093 10.138452 7.357556 5.432198 42 H 10.992642 12.209877 13.899715 11.575294 9.473757 43 H 9.607271 11.093202 13.059878 11.493426 9.189092 44 H 5.520551 6.711771 8.681917 7.993424 5.787668 45 H 4.822736 5.492733 7.201573 6.330440 4.285444 46 H 5.802251 6.804730 8.359510 6.280985 3.963145 47 H 5.432608 6.941293 8.820373 7.490907 5.122893 48 H 6.719696 8.073823 9.857508 7.986234 5.620238 41 42 43 44 45 41 H 0.000000 42 H 4.276630 0.000000 43 H 4.940911 2.517788 0.000000 44 H 4.655129 6.244241 4.713815 0.000000 45 H 4.477628 7.181726 6.118615 1.767319 0.000000 46 H 3.373400 6.437950 6.188384 4.650973 4.330246 47 H 4.721768 6.816836 6.074757 4.767693 4.905856 48 H 3.316424 5.104555 4.705921 4.427428 4.776039 46 47 48 46 H 0.000000 47 H 1.769790 0.000000 48 H 1.768673 1.767124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390008 0.0703765 0.0657355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4774598018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4376119169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000157 -0.000509 0.000593 Rot= 1.000000 0.000019 -0.000007 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2724. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3447 3299. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783237 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000011804 0.000006572 2 9 -0.000000084 0.000000091 0.000009789 3 9 0.000014703 -0.000008980 -0.000015731 4 8 0.000040114 -0.000011778 0.000006190 5 7 -0.000001326 0.000026231 -0.000003234 6 7 0.000015585 -0.000024552 0.000016910 7 7 0.000021713 0.000003333 0.000002497 8 7 -0.000025667 0.000030466 0.000000500 9 7 -0.000034590 -0.000003684 -0.000005026 10 6 -0.000022862 0.000000627 -0.000013936 11 6 0.000002378 -0.000032124 -0.000010340 12 6 -0.000009608 -0.000030107 -0.000011360 13 6 -0.000049756 0.000027070 -0.000021612 14 6 0.000032586 0.000023926 -0.000000452 15 6 -0.000010922 0.000008698 0.000008733 16 6 0.000024640 -0.000038058 0.000005740 17 6 -0.000009065 -0.000007035 -0.000006154 18 6 0.000007571 -0.000001235 0.000013670 19 6 0.000054407 -0.000008167 -0.000008902 20 6 0.000000218 0.000002605 -0.000007331 21 6 0.000002415 -0.000007478 0.000000060 22 6 -0.000006762 0.000002062 -0.000020511 23 6 -0.000026068 -0.000003463 0.000011105 24 6 -0.000008362 -0.000003447 0.000000239 25 6 -0.000009761 0.000002745 0.000007302 26 6 0.000011080 0.000000920 0.000002297 27 6 0.000009435 -0.000010597 0.000006133 28 6 -0.000040406 0.000016989 0.000020848 29 6 0.000024022 -0.000006676 -0.000015482 30 6 0.000000789 -0.000000755 0.000009221 31 6 -0.000008964 0.000007004 -0.000002192 32 1 0.000003725 -0.000001922 0.000000830 33 1 0.000015274 0.000012109 0.000011254 34 1 -0.000004879 -0.000010993 -0.000000372 35 1 -0.000005987 0.000016157 0.000000664 36 1 -0.000000441 0.000008436 0.000003297 37 1 0.000000311 -0.000000580 0.000004207 38 1 -0.000001969 -0.000001475 0.000001799 39 1 -0.000001682 -0.000005335 -0.000003811 40 1 0.000003118 -0.000001890 -0.000004650 41 1 -0.000003731 0.000004180 -0.000004821 42 1 -0.000001458 0.000001270 0.000003493 43 1 0.000000368 0.000004601 0.000001994 44 1 -0.000000417 0.000015765 -0.000000684 45 1 0.000010432 -0.000012767 -0.000001987 46 1 -0.000001106 0.000003852 0.000002500 47 1 -0.000005161 0.000003009 0.000002909 48 1 -0.000003918 -0.000000852 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054407 RMS 0.000014252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042807 RMS 0.000008100 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.63D-07 DEPred=-3.02D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 6.33D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00350 0.00420 0.00515 0.00785 Eigenvalues --- 0.01081 0.01191 0.01353 0.01674 0.01727 Eigenvalues --- 0.01838 0.01869 0.01953 0.02116 0.02122 Eigenvalues --- 0.02183 0.02191 0.02220 0.02227 0.02235 Eigenvalues --- 0.02240 0.02255 0.02261 0.02263 0.02275 Eigenvalues --- 0.02283 0.02299 0.02303 0.02315 0.02317 Eigenvalues --- 0.02346 0.02407 0.02515 0.02575 0.02747 Eigenvalues --- 0.03731 0.04580 0.04972 0.05161 0.05369 Eigenvalues --- 0.05464 0.05650 0.05703 0.05950 0.06895 Eigenvalues --- 0.07269 0.08000 0.08161 0.09665 0.12797 Eigenvalues --- 0.15704 0.15865 0.15915 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16074 0.16179 0.16264 0.16933 Eigenvalues --- 0.19082 0.19539 0.21003 0.22019 0.22318 Eigenvalues --- 0.22449 0.22948 0.23271 0.23537 0.23802 Eigenvalues --- 0.23949 0.24357 0.24591 0.24992 0.25003 Eigenvalues --- 0.25015 0.25278 0.25593 0.26256 0.26439 Eigenvalues --- 0.29282 0.29539 0.30182 0.30827 0.31099 Eigenvalues --- 0.33403 0.33743 0.34697 0.34908 0.34996 Eigenvalues --- 0.35048 0.35138 0.35281 0.35704 0.35836 Eigenvalues --- 0.35951 0.35966 0.35996 0.36016 0.36048 Eigenvalues --- 0.36315 0.36366 0.36464 0.36536 0.37250 Eigenvalues --- 0.38727 0.40203 0.41218 0.42158 0.42917 Eigenvalues --- 0.43385 0.44238 0.45552 0.46107 0.46614 Eigenvalues --- 0.47285 0.47358 0.47641 0.47843 0.48416 Eigenvalues --- 0.48794 0.49586 0.49844 0.50085 0.53057 Eigenvalues --- 0.53196 0.53678 0.54521 0.56444 0.60201 Eigenvalues --- 0.64398 0.66568 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.17761924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09045 0.15539 -0.01014 -0.25985 0.01358 RFO-DIIS coefs: -0.09980 0.02438 0.03613 0.07336 -0.02351 Iteration 1 RMS(Cart)= 0.00145905 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27207 0.00001 0.00005 -0.00001 0.00004 3.27211 R2 3.23546 -0.00000 -0.00002 -0.00000 -0.00003 3.23543 R3 2.56271 0.00001 -0.00003 0.00001 -0.00001 2.56270 R4 2.53898 0.00002 0.00002 0.00004 0.00006 2.53904 R5 2.65409 0.00004 0.00002 0.00007 0.00009 2.65418 R6 1.83726 0.00001 -0.00003 0.00002 -0.00001 1.83725 R7 2.54844 0.00001 -0.00006 0.00008 0.00002 2.54845 R8 2.53775 -0.00001 0.00002 -0.00006 -0.00005 2.53770 R9 2.72501 -0.00000 0.00005 -0.00001 0.00004 2.72505 R10 2.49228 0.00000 -0.00003 0.00002 -0.00000 2.49228 R11 2.56252 -0.00001 0.00005 -0.00005 0.00000 2.56252 R12 2.49105 0.00000 -0.00005 0.00008 0.00004 2.49109 R13 2.45928 -0.00003 -0.00001 -0.00003 -0.00005 2.45924 R14 2.60082 -0.00000 0.00002 0.00000 0.00003 2.60085 R15 2.19079 -0.00002 0.00001 -0.00002 -0.00001 2.19078 R16 2.03595 -0.00000 -0.00002 0.00002 -0.00000 2.03595 R17 2.03573 -0.00001 0.00001 -0.00001 -0.00000 2.03573 R18 2.92503 -0.00003 0.00006 -0.00013 -0.00007 2.92496 R19 2.05295 0.00001 0.00000 0.00002 0.00002 2.05297 R20 2.05488 0.00000 -0.00000 -0.00000 -0.00001 2.05487 R21 2.94890 -0.00003 -0.00006 0.00000 -0.00006 2.94884 R22 2.86649 -0.00001 -0.00008 0.00001 -0.00007 2.86642 R23 2.88945 -0.00001 -0.00001 -0.00003 -0.00004 2.88942 R24 2.83371 0.00001 -0.00009 0.00010 0.00001 2.83371 R25 2.05918 0.00001 0.00001 0.00002 0.00002 2.05920 R26 2.05661 0.00000 -0.00001 0.00000 -0.00001 2.05660 R27 2.05677 0.00000 0.00002 -0.00000 0.00002 2.05679 R28 2.05699 0.00000 -0.00002 0.00001 -0.00000 2.05699 R29 2.58389 0.00000 0.00001 -0.00000 0.00001 2.58390 R30 2.03353 0.00000 -0.00002 0.00001 -0.00001 2.03353 R31 2.77052 -0.00001 0.00004 -0.00005 -0.00001 2.77051 R32 2.69694 0.00001 0.00000 0.00003 0.00003 2.69697 R33 2.64328 -0.00000 -0.00000 -0.00000 -0.00001 2.64328 R34 2.64215 -0.00001 -0.00003 0.00000 -0.00003 2.64212 R35 2.60994 -0.00001 0.00004 -0.00004 0.00000 2.60995 R36 2.04214 0.00000 -0.00000 0.00001 0.00000 2.04214 R37 2.64304 -0.00000 -0.00004 0.00001 -0.00003 2.64301 R38 2.04121 0.00000 -0.00002 0.00001 -0.00000 2.04121 R39 2.64071 -0.00001 -0.00003 0.00000 -0.00002 2.64068 R40 2.61228 -0.00000 0.00004 -0.00003 0.00001 2.61230 R41 2.04142 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04029 0.00000 -0.00001 0.00002 0.00000 2.04029 R43 2.62869 -0.00000 0.00000 -0.00001 -0.00000 2.62869 R44 2.62658 0.00000 -0.00005 0.00005 -0.00000 2.62658 R45 2.61247 -0.00000 -0.00004 0.00001 -0.00003 2.61244 R46 2.03737 -0.00001 0.00002 -0.00002 -0.00000 2.03737 R47 2.61198 -0.00001 0.00002 -0.00004 -0.00001 2.61197 R48 2.62281 0.00001 -0.00002 0.00003 0.00000 2.62282 R49 2.04020 -0.00000 0.00000 -0.00001 -0.00001 2.04019 R50 2.60850 -0.00000 0.00002 -0.00001 0.00001 2.60851 R51 2.04060 0.00000 -0.00000 0.00001 0.00000 2.04060 A1 1.56196 0.00000 -0.00007 0.00007 -0.00001 1.56196 A2 1.85563 0.00000 0.00010 -0.00012 -0.00002 1.85561 A3 1.91575 0.00001 0.00013 -0.00010 0.00003 1.91578 A4 2.12687 -0.00002 -0.00020 0.00011 -0.00009 2.12678 A5 2.23796 0.00001 0.00005 -0.00000 0.00005 2.23800 A6 1.78452 -0.00002 -0.00023 0.00019 -0.00004 1.78448 A7 1.78521 -0.00001 -0.00020 0.00016 -0.00004 1.78517 A8 1.95825 0.00001 -0.00002 0.00004 0.00003 1.95828 A9 2.01184 0.00002 0.00026 -0.00022 0.00005 2.01188 A10 2.12111 -0.00001 -0.00012 0.00013 0.00001 2.12111 A11 2.15021 -0.00001 -0.00014 0.00009 -0.00005 2.15016 A12 1.92743 0.00000 0.00003 -0.00002 0.00001 1.92744 A13 2.13867 0.00001 -0.00005 0.00002 -0.00003 2.13864 A14 2.21702 -0.00001 0.00002 0.00000 0.00002 2.21704 A15 1.97184 -0.00001 0.00008 -0.00012 -0.00004 1.97179 A16 1.87867 -0.00000 -0.00001 0.00001 0.00000 1.87868 A17 1.88506 0.00000 -0.00008 0.00001 -0.00007 1.88499 A18 1.93193 0.00001 0.00001 0.00008 0.00008 1.93201 A19 1.89603 -0.00001 0.00005 -0.00007 -0.00002 1.89601 A20 1.89864 0.00000 -0.00005 0.00010 0.00005 1.89869 A21 1.91433 -0.00000 0.00009 -0.00013 -0.00003 1.91429 A22 1.92783 0.00001 -0.00012 0.00011 -0.00001 1.92782 A23 1.86698 -0.00000 0.00007 -0.00007 -0.00000 1.86698 A24 1.90096 -0.00002 0.00000 -0.00001 -0.00001 1.90095 A25 1.93938 0.00001 0.00003 -0.00001 0.00002 1.93940 A26 1.91442 0.00001 -0.00006 0.00010 0.00004 1.91446 A27 1.94150 0.00000 0.00005 -0.00000 0.00005 1.94155 A28 1.91649 0.00000 -0.00023 0.00030 0.00007 1.91656 A29 1.87952 0.00000 0.00000 -0.00003 -0.00003 1.87950 A30 1.91638 -0.00001 0.00010 -0.00014 -0.00005 1.91633 A31 1.91190 0.00000 0.00005 -0.00005 0.00001 1.91191 A32 1.89719 -0.00000 0.00002 -0.00007 -0.00005 1.89714 A33 1.91812 -0.00001 0.00010 -0.00007 0.00003 1.91814 A34 1.92663 -0.00000 -0.00000 -0.00001 -0.00002 1.92661 A35 1.92850 0.00001 -0.00009 0.00008 -0.00000 1.92850 A36 1.89878 0.00000 -0.00000 -0.00000 -0.00000 1.89877 A37 1.89686 -0.00000 0.00002 -0.00001 0.00001 1.89688 A38 1.89432 -0.00000 -0.00003 0.00002 -0.00002 1.89430 A39 1.98575 -0.00000 0.00006 -0.00007 -0.00001 1.98574 A40 2.15047 -0.00001 -0.00020 0.00004 -0.00016 2.15031 A41 2.14694 0.00001 0.00014 0.00003 0.00017 2.14711 A42 1.92934 -0.00001 0.00009 -0.00007 0.00002 1.92936 A43 2.10578 0.00000 -0.00006 0.00003 -0.00003 2.10575 A44 2.24792 0.00000 -0.00003 0.00004 0.00001 2.24794 A45 1.98942 -0.00000 -0.00006 0.00003 -0.00003 1.98939 A46 2.08548 -0.00001 0.00008 -0.00006 0.00002 2.08550 A47 2.20825 0.00001 -0.00002 0.00004 0.00002 2.20827 A48 2.11573 0.00001 0.00002 0.00000 0.00002 2.11576 A49 2.09182 -0.00000 0.00004 -0.00003 0.00002 2.09184 A50 2.07563 -0.00000 -0.00007 0.00003 -0.00004 2.07559 A51 2.10833 -0.00000 0.00004 -0.00002 0.00002 2.10835 A52 2.09836 0.00000 -0.00000 0.00003 0.00003 2.09839 A53 2.07641 -0.00000 -0.00003 -0.00002 -0.00005 2.07636 A54 2.09008 0.00000 0.00001 0.00001 0.00002 2.09010 A55 2.10019 -0.00000 0.00001 -0.00002 -0.00001 2.10018 A56 2.09289 -0.00000 -0.00002 0.00001 -0.00001 2.09288 A57 2.09369 0.00001 0.00001 0.00002 0.00003 2.09372 A58 2.09531 -0.00001 0.00003 -0.00002 0.00001 2.09532 A59 2.09417 -0.00001 -0.00003 0.00000 -0.00003 2.09414 A60 2.09003 0.00000 0.00001 -0.00000 0.00001 2.09004 A61 2.09290 -0.00000 -0.00001 0.00001 -0.00000 2.09290 A62 2.10025 -0.00000 -0.00000 -0.00001 -0.00001 2.10023 A63 2.10812 0.00000 0.00004 -0.00001 0.00003 2.10814 A64 2.08182 0.00000 -0.00004 0.00005 0.00001 2.08183 A65 2.09323 -0.00001 0.00000 -0.00004 -0.00004 2.09319 A66 2.10333 0.00001 0.00009 -0.00004 0.00004 2.10337 A67 2.13495 -0.00002 -0.00010 0.00004 -0.00006 2.13488 A68 2.04490 0.00001 0.00002 0.00000 0.00002 2.04492 A69 2.08947 -0.00001 -0.00002 -0.00002 -0.00003 2.08944 A70 2.09017 0.00001 0.00006 0.00000 0.00006 2.09023 A71 2.10354 0.00000 -0.00004 0.00001 -0.00003 2.10351 A72 2.06875 -0.00000 -0.00002 -0.00001 -0.00003 2.06873 A73 2.07455 -0.00001 0.00001 -0.00003 -0.00002 2.07453 A74 2.13988 0.00001 0.00001 0.00004 0.00005 2.13993 A75 2.06289 -0.00001 -0.00000 -0.00003 -0.00003 2.06286 A76 2.09941 0.00000 0.00001 0.00002 0.00003 2.09945 A77 2.12088 0.00000 -0.00000 0.00000 -0.00000 2.12087 A78 2.07773 0.00000 -0.00001 0.00002 0.00000 2.07773 A79 2.12194 0.00000 0.00001 -0.00001 0.00000 2.12194 A80 2.08351 -0.00000 0.00000 -0.00001 -0.00001 2.08351 A81 2.07409 -0.00001 -0.00005 0.00003 -0.00001 2.07408 A82 2.05741 0.00001 0.00004 -0.00002 0.00002 2.05743 A83 2.15150 -0.00000 0.00001 -0.00002 -0.00001 2.15149 A84 3.14161 -0.00004 0.00008 -0.00038 -0.00030 3.14131 A85 3.14145 0.00002 -0.00048 0.00067 0.00019 3.14164 D1 0.00057 -0.00001 -0.00031 0.00013 -0.00018 0.00039 D2 3.13386 -0.00000 -0.00021 -0.00003 -0.00024 3.13362 D3 0.00524 0.00001 0.00025 -0.00007 0.00018 0.00542 D4 -3.11979 -0.00000 0.00009 -0.00018 -0.00009 -3.11987 D5 1.23697 -0.00000 -0.00069 0.00043 -0.00026 1.23671 D6 -0.85849 0.00001 -0.00068 0.00046 -0.00022 -0.85871 D7 -2.94113 0.00000 -0.00057 0.00031 -0.00026 -2.94138 D8 0.00639 0.00000 0.00009 -0.00002 0.00007 0.00646 D9 3.07641 0.00000 -0.00010 -0.00005 -0.00015 3.07626 D10 -0.00817 -0.00000 -0.00011 0.00001 -0.00010 -0.00827 D11 -3.13800 0.00001 -0.00022 0.00015 -0.00007 -3.13807 D12 -3.07237 -0.00000 0.00012 0.00003 0.00015 -3.07222 D13 0.08098 0.00001 0.00001 0.00017 0.00017 0.08116 D14 -1.35329 0.00001 -0.00030 0.00001 -0.00029 -1.35359 D15 2.79157 -0.00000 -0.00036 -0.00001 -0.00037 2.79120 D16 0.74430 -0.00001 -0.00025 -0.00015 -0.00039 0.74390 D17 1.70253 0.00001 -0.00053 -0.00002 -0.00056 1.70197 D18 -0.43580 -0.00000 -0.00059 -0.00005 -0.00063 -0.43643 D19 -2.48307 -0.00001 -0.00048 -0.00018 -0.00066 -2.48373 D20 -0.00279 0.00000 -0.00006 0.00004 -0.00002 -0.00281 D21 3.13070 -0.00000 0.00006 -0.00018 -0.00012 3.13058 D22 -0.00187 -0.00000 -0.00000 -0.00003 -0.00004 -0.00191 D23 -3.13521 0.00000 -0.00012 0.00019 0.00007 -3.13514 D24 0.00592 0.00000 0.00006 0.00002 0.00008 0.00600 D25 3.13509 -0.00001 0.00018 -0.00013 0.00005 3.13514 D26 -0.00625 0.00001 0.00028 -0.00015 0.00014 -0.00611 D27 -3.13955 0.00000 0.00019 0.00001 0.00020 -3.13936 D28 0.01052 0.00000 -0.00009 0.00010 0.00001 0.01053 D29 -3.13899 -0.00000 -0.00007 0.00010 0.00004 -3.13895 D30 1.24736 -0.00001 -0.00009 -0.00025 -0.00034 1.24702 D31 -2.92406 -0.00001 -0.00019 -0.00019 -0.00038 -2.92444 D32 -0.81326 -0.00001 -0.00025 -0.00008 -0.00032 -0.81358 D33 -2.92752 -0.00000 -0.00004 -0.00026 -0.00030 -2.92783 D34 -0.81576 -0.00001 -0.00013 -0.00021 -0.00035 -0.81611 D35 1.29505 -0.00000 -0.00020 -0.00009 -0.00029 1.29476 D36 -0.84394 0.00000 -0.00007 -0.00013 -0.00020 -0.84415 D37 1.26782 -0.00000 -0.00016 -0.00008 -0.00024 1.26758 D38 -2.90456 0.00000 -0.00022 0.00003 -0.00019 -2.90475 D39 -0.97862 0.00000 -0.00015 0.00019 0.00004 -0.97858 D40 1.14639 -0.00000 -0.00015 0.00021 0.00006 1.14645 D41 -3.07380 -0.00000 -0.00025 0.00027 0.00002 -3.07378 D42 -3.08210 0.00001 -0.00019 0.00028 0.00010 -3.08200 D43 -0.95709 0.00001 -0.00019 0.00031 0.00012 -0.95697 D44 1.10591 0.00001 -0.00029 0.00037 0.00008 1.10599 D45 1.07506 0.00001 -0.00018 0.00023 0.00005 1.07512 D46 -3.08312 0.00000 -0.00018 0.00026 0.00008 -3.08304 D47 -1.02012 0.00000 -0.00028 0.00032 0.00004 -1.02008 D48 0.08372 0.00000 -0.00008 -0.00003 -0.00011 0.08361 D49 -3.06417 -0.00000 -0.00003 -0.00008 -0.00011 -3.06428 D50 2.17277 0.00000 0.00009 -0.00023 -0.00014 2.17263 D51 -0.97511 -0.00000 0.00013 -0.00028 -0.00014 -0.97526 D52 -2.00755 -0.00001 0.00007 -0.00018 -0.00012 -2.00766 D53 1.12775 -0.00001 0.00011 -0.00023 -0.00012 1.12764 D54 1.02021 -0.00000 0.00037 -0.00011 0.00027 1.02048 D55 3.11463 -0.00000 0.00043 -0.00016 0.00027 3.11490 D56 -1.07302 -0.00000 0.00033 -0.00010 0.00024 -1.07278 D57 -1.10486 -0.00000 0.00056 -0.00038 0.00018 -1.10468 D58 0.98956 -0.00000 0.00062 -0.00044 0.00018 0.98974 D59 3.08509 -0.00000 0.00052 -0.00038 0.00015 3.08524 D60 3.09611 0.00000 0.00045 -0.00018 0.00027 3.09637 D61 -1.09266 0.00000 0.00051 -0.00024 0.00027 -1.09239 D62 1.00287 0.00000 0.00041 -0.00017 0.00024 1.00311 D63 2.29625 0.00001 0.00039 0.00053 0.00092 2.29717 D64 -0.85440 0.00001 0.00049 0.00036 0.00085 -0.85355 D65 -1.84699 0.00001 0.00037 0.00062 0.00099 -1.84600 D66 1.28554 0.00001 0.00047 0.00046 0.00093 1.28647 D67 0.24423 0.00001 0.00050 0.00044 0.00094 0.24517 D68 -2.90643 0.00001 0.00061 0.00027 0.00088 -2.90555 D69 -0.00990 -0.00001 -0.00015 0.00000 -0.00014 -0.01004 D70 3.14026 -0.00001 -0.00017 -0.00000 -0.00018 3.14009 D71 3.11341 0.00000 0.00002 0.00012 0.00015 3.11355 D72 -0.01961 0.00000 -0.00000 0.00012 0.00012 -0.01950 D73 2.94349 0.00001 0.00085 0.00025 0.00110 2.94459 D74 -0.19715 0.00001 0.00082 0.00029 0.00111 -0.19604 D75 -0.20710 0.00001 0.00088 0.00026 0.00114 -0.20596 D76 2.93545 0.00001 0.00084 0.00030 0.00114 2.93659 D77 3.13701 0.00000 -0.00001 0.00004 0.00002 3.13703 D78 -0.01880 0.00000 0.00002 0.00002 0.00004 -0.01875 D79 -0.00553 0.00000 0.00002 -0.00000 0.00002 -0.00551 D80 3.12185 0.00000 0.00006 -0.00002 0.00004 3.12189 D81 -3.13979 -0.00000 0.00006 -0.00007 -0.00001 -3.13980 D82 -0.00515 0.00000 -0.00000 0.00002 0.00002 -0.00513 D83 0.00274 -0.00000 0.00002 -0.00003 -0.00001 0.00273 D84 3.13737 0.00000 -0.00004 0.00006 0.00003 3.13740 D85 0.00465 0.00000 -0.00005 0.00003 -0.00002 0.00463 D86 3.13881 -0.00000 0.00001 -0.00001 -0.00001 3.13880 D87 -3.12291 0.00000 -0.00009 0.00005 -0.00004 -3.12295 D88 0.01125 -0.00000 -0.00003 0.00000 -0.00003 0.01122 D89 3.13822 -0.00000 0.00004 -0.00004 0.00000 3.13822 D90 -0.00094 -0.00000 0.00004 -0.00004 0.00001 -0.00093 D91 0.00402 -0.00000 -0.00002 0.00001 -0.00001 0.00401 D92 -3.13513 0.00000 -0.00002 0.00001 -0.00001 -3.13513 D93 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D94 0.00316 -0.00000 0.00001 -0.00002 -0.00001 0.00315 D95 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D96 -3.14087 -0.00000 0.00001 -0.00002 -0.00002 -3.14089 D97 0.00089 0.00000 -0.00003 0.00003 -0.00001 0.00088 D98 -3.13370 -0.00000 0.00003 -0.00007 -0.00004 -3.13374 D99 3.13993 0.00000 -0.00004 0.00006 0.00002 3.13995 D100 0.00534 -0.00000 0.00002 -0.00004 -0.00002 0.00533 D101 3.13382 -0.00000 0.00003 -0.00005 -0.00002 3.13380 D102 -0.00995 -0.00000 0.00007 -0.00008 -0.00001 -0.00996 D103 -0.00179 0.00000 -0.00001 -0.00001 -0.00002 -0.00181 D104 3.13762 -0.00000 0.00003 -0.00004 -0.00001 3.13761 D105 0.02883 -0.00000 0.00002 -0.00001 0.00000 0.02884 D106 -3.13403 0.00000 0.00005 0.00000 0.00005 -3.13399 D107 -3.11886 -0.00000 0.00006 -0.00006 0.00000 -3.11885 D108 0.00146 -0.00000 0.00009 -0.00004 0.00005 0.00151 D109 -3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14159 D110 -0.00119 0.00000 -0.00010 0.00008 -0.00002 -0.00121 D111 0.00221 0.00000 -0.00006 0.00003 -0.00003 0.00218 D112 -3.14059 0.00000 -0.00014 0.00011 -0.00003 -3.14062 D113 -3.13829 -0.00000 0.00004 -0.00002 0.00002 -3.13827 D114 -0.00149 0.00000 -0.00001 0.00004 0.00002 -0.00147 D115 0.00451 -0.00000 0.00013 -0.00011 0.00002 0.00454 D116 3.14132 -0.00000 0.00007 -0.00005 0.00002 3.14134 D117 -0.00473 0.00000 -0.00005 0.00005 0.00001 -0.00473 D118 3.13376 0.00000 -0.00007 0.00007 -0.00000 3.13376 D119 -3.14147 -0.00000 0.00001 -0.00001 0.00001 -3.14147 D120 -0.00298 0.00000 -0.00001 0.00001 -0.00000 -0.00298 D121 3.12237 0.00000 -0.00003 0.00003 0.00000 3.12237 D122 0.00186 0.00000 -0.00006 0.00002 -0.00004 0.00182 D123 -0.01620 0.00000 -0.00001 0.00002 0.00001 -0.01618 D124 -3.13671 -0.00000 -0.00004 0.00001 -0.00003 -3.13674 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008472 0.000006 NO RMS Displacement 0.001459 0.000004 NO Predicted change in Energy=-9.794887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900958 8.104213 6.705704 2 9 0 -1.703048 11.027428 3.032708 3 9 0 2.320349 9.177257 -0.075867 4 8 0 1.178734 8.317077 4.488857 5 7 0 1.078923 11.286387 4.982038 6 7 0 2.362628 11.072107 5.335396 7 7 0 2.160943 13.023011 4.213568 8 7 0 -0.479368 7.325284 6.511444 9 7 0 3.573753 4.010536 12.029706 10 6 0 2.967355 12.140655 4.853849 11 6 0 0.979830 12.445940 4.311982 12 6 0 0.046081 10.313601 5.239689 13 6 0 0.063915 9.133754 4.237997 14 6 0 -1.256588 8.317187 4.394591 15 6 0 -1.258261 7.087068 3.486470 16 6 0 -1.426111 7.894087 5.823177 17 6 0 -2.169243 7.376806 8.072016 18 6 0 -0.876230 7.028595 7.795463 19 6 0 2.818651 4.521976 11.313989 20 6 0 0.069630 6.385873 8.712893 21 6 0 -0.205427 6.278746 10.080154 22 6 0 0.689529 5.666724 10.935716 23 6 0 1.888811 5.151609 10.433205 24 6 0 2.177032 5.256375 9.069882 25 6 0 1.272248 5.868140 8.222504 26 6 0 0.191343 9.630621 2.810515 27 6 0 1.221179 9.175636 1.993558 28 6 0 1.316291 9.632413 0.692227 29 6 0 0.419933 10.535528 0.152419 30 6 0 -0.609508 10.999682 0.959375 31 6 0 -0.701738 10.541192 2.258099 32 1 0 4.027163 12.291246 4.975822 33 1 0 0.042032 12.819291 3.935630 34 1 0 0.998946 7.859488 5.327618 35 1 0 -2.084632 8.971586 4.123461 36 1 0 -2.725963 7.234530 8.981854 37 1 0 -1.120205 6.687749 10.484771 38 1 0 0.470617 5.590434 11.990705 39 1 0 3.103385 4.857531 8.682871 40 1 0 1.488696 5.944205 7.167487 41 1 0 1.939897 8.471336 2.380555 42 1 0 0.529846 10.867481 -0.869008 43 1 0 -1.335877 11.711307 0.596014 44 1 0 -0.908784 10.830701 5.206880 45 1 0 0.197196 9.920525 6.242225 46 1 0 -0.406628 6.451670 3.721840 47 1 0 -2.172757 6.513712 3.626426 48 1 0 -1.192969 7.384712 2.441482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844695 0.000000 3 F 8.625728 5.410554 0.000000 4 O 4.647968 4.215571 4.783294 0.000000 5 N 5.379285 3.406804 5.618894 3.011642 0.000000 6 N 6.196085 4.672696 5.733587 3.115834 1.348583 7 N 7.485196 4.506352 5.763202 4.815219 2.185675 8 N 2.551189 5.225406 7.393301 2.797108 4.523018 9 N 9.328724 12.570895 13.221609 9.008153 10.432249 10 C 7.359303 5.135027 5.788130 4.236996 2.076628 11 C 6.296111 3.293410 5.633338 4.137433 1.342892 12 C 3.964295 2.905128 5.892259 2.415110 1.442033 13 C 3.992494 2.856726 4.868553 1.404532 2.493525 14 C 2.844390 3.065854 5.789576 2.437145 3.823068 15 C 3.754531 3.991262 5.464942 2.908032 5.033233 16 C 1.731526 4.204906 7.105013 2.957118 4.300047 17 C 1.712115 6.240113 9.475551 4.993205 5.948392 18 C 2.538514 6.273606 8.763145 4.100818 5.465050 19 C 8.172065 11.460641 12.314576 7.979634 9.427487 20 C 3.975663 7.546584 9.492095 4.775159 6.241233 21 C 4.688831 8.628983 10.859359 6.110098 7.260634 22 C 6.060194 9.844751 11.672120 6.987538 8.196250 23 C 6.749372 10.109108 11.262001 6.771977 8.246613 24 C 6.283749 9.209101 9.951813 5.599132 7.367316 25 C 4.971555 7.899660 8.995095 4.466112 6.316280 26 C 5.202378 2.364139 3.615164 2.348866 2.871388 27 C 6.351715 3.613872 2.343224 2.639213 3.661491 28 C 7.502165 4.066980 1.343603 4.020377 4.603744 29 C 7.738549 3.611797 2.347040 4.929705 4.931863 30 C 6.830430 2.344207 3.602364 4.780316 4.372050 31 C 5.527805 1.356121 4.054717 3.668671 3.338550 32 H 8.277837 6.181282 6.174925 4.913725 3.114787 33 H 6.210191 2.659201 5.877691 4.676332 2.126008 34 H 4.143460 4.754285 5.716667 0.972230 3.445208 35 H 2.843713 2.358354 6.089377 3.348351 4.012921 36 H 2.442914 7.129149 10.549017 6.050255 6.847863 37 H 4.411213 8.643250 11.382537 6.625014 7.500913 38 H 6.754098 10.701936 12.723560 8.013347 9.051813 39 H 7.106495 9.648512 9.797381 5.767365 7.689265 40 H 4.914056 7.288538 7.975616 3.591888 5.786450 41 H 6.501966 4.497773 2.584005 2.246798 3.928549 42 H 8.762553 4.498309 2.586858 5.969283 5.891665 43 H 7.265598 2.557339 4.498980 5.744414 5.024841 44 H 3.694451 2.323054 6.408479 3.345384 2.051630 45 H 3.621099 3.890651 6.706602 2.570751 2.056962 46 H 4.225638 4.805535 5.411821 2.565430 5.212432 47 H 3.541457 4.576763 6.402300 3.902359 5.932077 48 H 4.649569 3.725468 4.679067 3.268949 5.180636 6 7 8 9 10 6 N 0.000000 7 N 2.259470 0.000000 8 N 4.847547 6.686970 0.000000 9 N 9.805427 12.013024 7.607008 0.000000 10 C 1.318855 1.356028 6.149417 10.860916 0.000000 11 C 2.201574 1.318228 5.760904 11.723812 2.082565 12 C 2.439443 3.586986 3.289908 9.913498 3.467109 13 C 3.200871 4.418648 2.955382 9.963788 4.225008 14 C 4.644719 5.818682 2.463536 10.008717 5.715901 15 C 5.692969 6.888763 3.132713 10.285927 6.727875 16 C 4.969132 6.462480 1.301373 8.865756 6.186718 17 C 6.456175 8.094305 2.300808 7.744488 7.709443 18 C 5.735165 7.614947 1.376310 6.843964 7.039844 19 C 8.880076 11.095772 6.465285 1.159311 9.989985 20 C 6.214991 8.286683 2.455661 5.377951 7.510430 21 C 7.216920 9.246710 3.729072 4.819516 8.470112 22 C 7.961219 10.073097 4.867373 3.501218 9.170027 23 C 7.827161 10.035781 5.070833 2.586483 9.007732 24 C 6.914012 9.159949 4.228764 3.501929 8.111280 25 C 6.050255 8.249456 2.849413 4.821038 7.318857 26 C 3.628689 4.166076 4.411498 11.314573 4.264004 27 C 4.008415 4.540253 5.169812 11.529837 4.474565 28 C 4.972581 4.960791 6.512336 12.854574 5.131900 29 C 5.561045 5.070662 7.179945 13.913736 5.582941 30 C 5.290406 4.728534 6.659100 13.744092 5.409501 31 C 4.375154 4.263594 5.336896 12.506543 4.770582 32 H 2.094342 2.144595 6.879515 10.887287 1.077379 33 H 3.224463 2.146750 6.090222 12.473224 3.140253 34 H 3.490072 5.408633 1.967799 8.146291 4.735767 35 H 5.065480 5.869162 3.315064 10.915039 6.008247 36 H 7.342847 8.951252 3.340411 7.705191 8.574635 37 H 7.607153 9.498919 4.074856 5.620279 8.840227 38 H 8.827320 10.889640 5.825330 3.482392 10.003690 39 H 7.097553 9.356171 4.862203 3.484243 8.229448 40 H 5.515042 7.699808 2.492197 5.632736 6.777562 41 H 3.959014 4.911878 4.922451 10.755201 4.542769 42 H 6.472681 5.756681 8.248439 14.921793 6.349293 43 H 6.045598 5.199521 7.413712 14.633375 6.068880 44 H 3.282824 3.900784 3.764869 10.637611 4.106710 45 H 2.614875 4.194898 2.695458 8.934431 3.811870 46 H 5.623235 7.072251 2.924103 9.530121 6.710421 47 H 6.653515 7.841981 3.442317 10.483482 7.719444 48 H 5.883357 6.795545 4.132475 11.226788 6.763639 11 12 13 14 15 11 C 0.000000 12 C 2.505873 0.000000 13 C 3.437288 1.547820 0.000000 14 C 4.696274 2.529190 1.560458 0.000000 15 C 5.865836 3.896871 2.549875 1.529013 0.000000 16 C 5.365783 2.891687 2.503946 1.499536 2.477833 17 C 7.053414 4.642683 4.772166 3.903936 4.684130 18 C 6.702778 4.263086 4.239238 3.656648 4.326291 19 C 10.733060 8.838958 8.884072 8.881963 9.190809 20 C 7.544594 5.243162 5.251245 4.912897 5.437874 21 C 8.527070 6.306616 6.508027 6.130727 6.725959 22 C 9.482400 7.379174 7.567769 7.321109 7.829593 23 C 9.565714 7.550789 7.587379 7.508613 7.868113 24 C 8.704065 6.692298 6.545719 6.558708 6.806406 25 C 7.658012 5.492066 5.291559 5.200554 5.506295 26 C 3.286660 2.527538 1.516845 2.516130 3.004651 27 C 4.015996 3.634995 2.525573 3.555450 3.569107 28 C 4.596930 4.770416 3.793361 4.696490 4.573280 29 C 4.611411 5.105814 4.334012 5.072256 5.081743 30 C 3.982163 4.384244 3.832042 4.406268 4.702727 31 C 3.267135 3.082355 2.546980 3.133474 3.708044 32 H 3.122636 4.453057 5.120690 6.636941 7.565536 33 H 1.077263 2.824725 3.697985 4.708078 5.894989 34 H 4.697598 2.634075 1.919716 2.483437 3.013543 35 H 4.636550 2.754434 2.157700 1.089682 2.154079 36 H 7.918295 5.582893 5.821911 4.937022 5.689916 37 H 8.698864 6.482122 6.812288 6.305867 7.011044 38 H 10.306311 8.250136 8.533757 8.253446 8.806302 39 H 9.011000 7.139419 6.876145 7.026231 7.141245 40 H 7.119369 4.988904 4.559071 4.566900 4.733054 41 H 4.522125 3.892959 2.721800 3.781219 3.656154 42 H 5.434765 6.152804 5.413354 6.115621 6.038132 43 H 4.439662 5.042530 4.676242 5.094657 5.453838 44 H 2.641345 1.086387 2.182776 2.664307 4.134820 45 H 3.273542 1.087392 2.157245 2.845686 4.212009 46 H 6.180761 4.174125 2.771534 2.157586 1.088305 47 H 6.752786 4.686685 3.498763 2.163785 1.088406 48 H 5.816860 4.235989 2.804705 2.165224 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424274 0.000000 18 C 2.222917 1.367339 0.000000 19 C 7.716098 6.598449 5.684656 0.000000 20 C 3.586420 2.530855 1.466090 4.218641 0.000000 21 C 4.713942 3.015780 2.496410 3.708590 1.398762 22 C 5.964490 4.392919 3.763972 2.446773 2.417104 23 C 6.305732 5.195625 4.257489 1.427173 2.791469 24 C 5.520983 4.937820 3.753307 2.446842 2.417509 25 C 4.140335 3.760663 2.478907 3.709555 1.398149 26 C 3.835080 6.191563 5.723632 10.262070 6.736563 27 C 4.828715 7.188770 6.532306 10.539398 7.366024 28 C 6.072000 8.467467 7.876737 11.882571 8.742155 29 C 6.522467 8.910745 8.508510 12.903383 9.519667 30 C 5.828218 8.133122 7.910296 12.685858 9.047956 31 C 4.499073 6.780011 6.559817 11.429491 7.715313 32 H 7.056288 8.493149 7.725874 10.099228 8.031263 33 H 5.475026 7.184712 7.019522 11.445316 8.013232 34 H 2.475414 4.219257 3.208883 7.091329 3.807264 35 H 2.117472 4.259293 4.326552 9.774708 5.691191 36 H 3.478774 1.076096 2.207135 6.598451 2.933922 37 H 4.824862 2.719681 2.721778 4.570860 2.155548 38 H 6.851481 5.051347 4.634906 2.666985 3.396699 39 H 6.157504 5.875415 4.619345 2.667668 3.397116 40 H 3.755704 4.031258 2.676403 4.580939 2.144085 41 H 4.849213 7.104630 6.271627 9.806931 6.924273 42 H 7.579721 9.970547 9.580562 13.925857 10.588175 43 H 6.473217 8.681763 8.600648 13.558082 9.809150 44 H 3.044856 4.661240 4.599765 9.538898 5.745078 45 H 2.630052 3.926662 3.453701 7.857427 4.314422 46 H 2.745091 4.784007 4.140987 8.471533 5.014156 47 H 2.699747 4.528600 4.396244 9.379755 5.560287 48 H 3.427781 5.714551 5.375152 10.149372 6.474754 21 22 23 24 25 21 C 0.000000 22 C 1.381124 0.000000 23 C 2.404353 1.398620 0.000000 24 C 2.782445 2.421237 1.397390 0.000000 25 C 2.408939 2.782382 2.404322 1.382367 0.000000 26 C 8.014995 9.054257 9.002686 7.890289 6.679390 27 C 8.707480 9.620671 9.373696 8.145466 7.052794 28 C 10.084438 11.002209 10.737413 9.490821 8.418834 29 C 10.819944 11.834586 11.697809 10.510851 9.361475 30 C 10.278090 11.386629 11.410303 10.321371 9.089927 31 C 8.921845 10.049732 10.128717 9.089389 7.829954 32 H 8.950931 9.515483 9.237423 8.347078 7.706282 33 H 8.977480 10.028942 10.218729 9.387037 8.258888 34 H 5.151297 6.029487 5.847349 4.708356 3.524277 35 H 6.801838 8.063802 8.378147 7.512101 6.140210 36 H 2.910823 4.235703 5.266984 5.287741 4.292939 37 H 1.080656 2.126260 3.378840 3.862967 3.393146 38 H 2.140330 1.080159 2.151662 3.399214 3.862521 39 H 3.862705 3.399530 2.150660 1.080270 2.141572 40 H 3.386089 3.862022 3.384260 2.136825 1.079674 41 H 8.288166 9.089557 8.710245 7.425584 6.430455 42 H 11.894590 12.900577 12.738053 11.531664 10.401931 43 H 10.988155 12.146962 12.255553 11.216644 9.955314 44 H 6.705506 7.876600 8.209330 7.451051 6.203056 45 H 5.306068 6.353430 6.570269 5.802559 4.636709 46 H 6.363846 7.338781 7.211215 6.058513 4.838916 47 H 6.751015 7.895302 8.042630 7.080450 5.780031 48 H 7.781241 8.868331 8.851653 7.734495 6.465099 26 27 28 29 30 26 C 0.000000 27 C 1.391040 0.000000 28 C 2.398470 1.382445 0.000000 29 C 2.817194 2.425096 1.382196 0.000000 30 C 2.437705 2.783540 2.376867 1.387936 0.000000 31 C 1.389927 2.373254 2.711139 2.385805 1.380363 32 H 5.145968 5.145334 5.724282 6.273744 6.268867 33 H 3.384641 4.293979 4.722245 4.435207 3.548742 34 H 3.181972 3.591322 4.973010 5.854838 5.615113 35 H 2.708913 3.937830 4.876098 4.948528 4.037400 36 H 7.234456 8.257366 9.529301 9.937412 9.111307 37 H 8.323152 9.152724 10.511968 11.132606 10.468369 38 H 10.033793 10.647064 12.029479 12.829713 12.333567 39 H 8.108449 8.181421 9.478587 10.592883 10.543433 40 H 5.852862 6.106001 7.453965 8.451845 8.276531 41 H 2.141553 1.078129 2.141831 3.396435 3.861574 42 H 3.896575 3.396258 2.140407 1.079624 2.158377 43 H 3.400833 3.862809 3.371209 2.159190 1.079839 44 H 2.897074 4.195405 5.173872 5.234519 4.261387 45 H 3.443938 4.433348 5.669027 6.124832 5.451959 46 H 3.360627 3.613406 4.718488 5.486517 5.325109 47 H 3.996223 4.612039 5.523520 5.913186 5.448012 48 H 2.663947 3.039105 3.795845 4.215318 3.950326 31 32 33 34 35 31 C 0.000000 32 H 5.728107 0.000000 33 H 2.925242 4.152360 0.000000 34 H 4.416539 5.379064 5.239558 0.000000 35 H 2.802790 7.007188 4.400320 3.492164 0.000000 36 H 7.761468 9.339345 8.019709 5.255374 5.199294 37 H 9.094079 9.393779 9.046428 5.697368 6.827320 38 H 10.982170 10.332400 10.831635 7.058645 8.936164 39 H 9.384065 8.357972 9.762060 4.969722 8.039228 40 H 7.073358 7.178588 7.733340 2.700607 5.585679 41 H 3.358205 5.067918 4.992481 3.153558 4.414159 42 H 3.376694 6.958475 5.208846 6.904075 5.945978 43 H 2.129278 6.948470 3.778796 6.532686 4.528751 44 H 2.970184 5.152684 2.544528 3.533004 2.452085 45 H 4.131171 4.678967 3.707736 2.393153 3.255209 46 H 4.353599 7.438522 6.386987 2.556582 3.054009 47 H 4.500757 8.581362 6.690383 3.842508 2.509174 48 H 3.199735 7.599127 5.769953 3.655091 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.266316 0.000000 38 H 4.687682 2.450031 0.000000 39 H 6.302445 4.943202 4.290732 0.000000 40 H 4.766573 4.285276 4.942173 2.466672 0.000000 41 H 8.177841 8.844417 10.139692 7.357478 5.431822 42 H 10.992639 12.210697 13.900466 11.575017 9.473294 43 H 9.607090 11.093699 13.060149 11.492543 9.188141 44 H 5.521323 6.713039 8.682363 7.991169 5.785303 45 H 4.823380 5.494141 7.202046 6.327448 4.281963 46 H 5.801717 6.804569 8.359749 6.282778 3.965130 47 H 5.431963 6.940825 8.820489 7.493214 5.125397 48 H 6.719307 8.073757 9.857719 7.987506 5.621523 41 42 43 44 45 41 H 0.000000 42 H 4.276613 0.000000 43 H 4.940921 2.517787 0.000000 44 H 4.655073 6.243991 4.713593 0.000000 45 H 4.477683 7.181714 6.118571 1.767357 0.000000 46 H 3.374059 6.438343 6.188544 4.651173 4.330115 47 H 4.722120 6.816766 6.074435 4.767794 4.905656 48 H 3.316522 5.104617 4.705911 4.427531 4.775831 46 47 48 46 H 0.000000 47 H 1.769793 0.000000 48 H 1.768677 1.767121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390077 0.0703867 0.0657318 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4992724211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4594242486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 -0.000427 0.000541 Rot= 1.000000 0.000017 -0.000005 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2591 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1303 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783248 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003346 -0.000002055 0.000000335 2 9 0.000001461 0.000009228 0.000005466 3 9 -0.000001782 -0.000002142 -0.000003890 4 8 0.000024643 -0.000005453 -0.000002880 5 7 -0.000004925 -0.000015434 -0.000001140 6 7 0.000008919 -0.000004660 0.000011867 7 7 0.000005745 -0.000016709 0.000002304 8 7 -0.000012786 0.000012277 -0.000000361 9 7 -0.000017908 -0.000003822 -0.000007196 10 6 -0.000003197 0.000014125 -0.000007809 11 6 0.000006623 -0.000011879 -0.000010462 12 6 0.000000587 0.000000242 -0.000003116 13 6 -0.000030311 -0.000004387 -0.000001082 14 6 0.000030830 0.000031978 0.000006644 15 6 -0.000020058 -0.000000261 0.000000407 16 6 0.000002221 -0.000013070 0.000013407 17 6 -0.000001408 0.000003846 0.000002681 18 6 -0.000001167 -0.000001179 0.000003084 19 6 0.000018752 -0.000006461 -0.000003303 20 6 -0.000003828 0.000002764 -0.000005897 21 6 0.000001479 -0.000006565 0.000011314 22 6 -0.000017399 0.000007784 -0.000011719 23 6 -0.000003439 -0.000007429 0.000003952 24 6 -0.000010257 0.000000959 -0.000009221 25 6 0.000007808 -0.000006607 -0.000000891 26 6 0.000007847 0.000002568 -0.000002529 27 6 0.000005154 -0.000009590 0.000010896 28 6 -0.000011992 0.000008218 -0.000008972 29 6 0.000015917 -0.000003920 -0.000004855 30 6 -0.000002350 0.000002175 0.000012819 31 6 -0.000006471 0.000002013 -0.000016082 32 1 0.000005715 -0.000005911 -0.000000830 33 1 0.000013424 0.000016112 0.000012028 34 1 -0.000008258 -0.000002378 -0.000000334 35 1 -0.000001369 0.000006234 0.000001820 36 1 -0.000000442 0.000008154 0.000004476 37 1 0.000000604 -0.000001916 0.000002891 38 1 -0.000003194 -0.000001394 0.000002864 39 1 0.000000434 -0.000006092 -0.000005657 40 1 0.000002467 -0.000004685 -0.000000712 41 1 -0.000005349 0.000003573 0.000000405 42 1 0.000000485 0.000000905 0.000001365 43 1 0.000000826 0.000004245 0.000001788 44 1 0.000002442 0.000006476 -0.000000918 45 1 0.000006650 -0.000007075 -0.000002094 46 1 0.000002191 0.000003957 0.000002259 47 1 0.000000963 0.000005019 0.000001743 48 1 -0.000002953 -0.000001779 -0.000004864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031978 RMS 0.000008674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019226 RMS 0.000004994 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.12D-07 DEPred=-9.79D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.74D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00325 0.00402 0.00464 0.00788 Eigenvalues --- 0.01086 0.01202 0.01343 0.01675 0.01761 Eigenvalues --- 0.01841 0.01866 0.01939 0.02117 0.02122 Eigenvalues --- 0.02183 0.02191 0.02222 0.02227 0.02234 Eigenvalues --- 0.02244 0.02255 0.02261 0.02266 0.02281 Eigenvalues --- 0.02298 0.02302 0.02315 0.02317 0.02337 Eigenvalues --- 0.02401 0.02417 0.02515 0.02666 0.02770 Eigenvalues --- 0.03737 0.04581 0.04977 0.05253 0.05482 Eigenvalues --- 0.05645 0.05686 0.05718 0.06001 0.06878 Eigenvalues --- 0.07322 0.07812 0.08105 0.09671 0.12747 Eigenvalues --- 0.15659 0.15858 0.15952 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16015 0.16072 0.16189 0.16446 0.16856 Eigenvalues --- 0.19085 0.19763 0.21175 0.22023 0.22399 Eigenvalues --- 0.22650 0.22987 0.23379 0.23559 0.23862 Eigenvalues --- 0.24004 0.24394 0.24609 0.24991 0.25019 Eigenvalues --- 0.25100 0.25255 0.25635 0.25916 0.26276 Eigenvalues --- 0.29612 0.29776 0.30317 0.30938 0.31097 Eigenvalues --- 0.33542 0.34379 0.34609 0.34972 0.35029 Eigenvalues --- 0.35106 0.35216 0.35337 0.35831 0.35949 Eigenvalues --- 0.35992 0.35995 0.36014 0.36032 0.36155 Eigenvalues --- 0.36314 0.36400 0.36479 0.36898 0.37359 Eigenvalues --- 0.38819 0.40582 0.41228 0.42159 0.42920 Eigenvalues --- 0.43406 0.44047 0.45937 0.46101 0.46662 Eigenvalues --- 0.47288 0.47482 0.47754 0.47876 0.48432 Eigenvalues --- 0.48829 0.49991 0.50401 0.50997 0.53115 Eigenvalues --- 0.53583 0.54048 0.54503 0.56557 0.60235 Eigenvalues --- 0.64359 0.66491 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.05776520D-07. 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=F Rises=F RFO-DIIS coefs: 1.91139 -0.79320 -0.14319 0.03853 -0.00791 RFO-DIIS coefs: 0.01723 -0.02286 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166184 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27211 0.00000 0.00005 -0.00002 0.00003 3.27214 R2 3.23543 0.00000 -0.00004 0.00002 -0.00002 3.23541 R3 2.56270 0.00000 -0.00001 0.00001 -0.00001 2.56269 R4 2.53904 0.00000 0.00005 -0.00001 0.00004 2.53909 R5 2.65418 0.00002 0.00007 0.00002 0.00009 2.65427 R6 1.83725 0.00000 -0.00002 0.00001 -0.00001 1.83724 R7 2.54845 0.00001 0.00002 0.00000 0.00002 2.54847 R8 2.53770 0.00000 -0.00004 0.00002 -0.00003 2.53767 R9 2.72505 -0.00001 0.00004 -0.00002 0.00002 2.72507 R10 2.49228 0.00001 -0.00001 0.00001 0.00001 2.49228 R11 2.56252 -0.00002 0.00001 -0.00003 -0.00002 2.56250 R12 2.49109 -0.00001 0.00004 -0.00002 0.00001 2.49110 R13 2.45924 -0.00002 -0.00005 0.00000 -0.00005 2.45919 R14 2.60085 -0.00000 0.00003 -0.00002 0.00002 2.60087 R15 2.19078 -0.00001 -0.00001 -0.00000 -0.00001 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03573 -0.00001 -0.00000 -0.00001 -0.00001 2.03573 R18 2.92496 -0.00001 -0.00005 0.00001 -0.00004 2.92491 R19 2.05297 0.00000 0.00002 0.00000 0.00002 2.05299 R20 2.05487 0.00000 -0.00001 0.00000 -0.00001 2.05487 R21 2.94884 -0.00002 -0.00003 -0.00008 -0.00011 2.94873 R22 2.86642 0.00001 -0.00006 0.00005 -0.00001 2.86641 R23 2.88942 0.00001 -0.00004 0.00005 0.00001 2.88942 R24 2.83371 0.00001 0.00001 0.00003 0.00004 2.83375 R25 2.05920 0.00000 0.00001 0.00000 0.00002 2.05922 R26 2.05660 0.00000 -0.00001 0.00001 0.00000 2.05660 R27 2.05679 -0.00000 0.00002 -0.00002 0.00000 2.05679 R28 2.05699 0.00000 -0.00000 0.00001 0.00001 2.05699 R29 2.58390 0.00000 0.00001 0.00001 0.00001 2.58391 R30 2.03353 0.00000 -0.00001 0.00000 -0.00000 2.03352 R31 2.77051 -0.00000 -0.00001 0.00001 0.00000 2.77051 R32 2.69697 0.00000 0.00002 -0.00001 0.00001 2.69698 R33 2.64328 0.00001 0.00000 0.00001 0.00002 2.64329 R34 2.64212 0.00001 -0.00003 0.00003 0.00001 2.64213 R35 2.60995 -0.00001 -0.00000 -0.00002 -0.00002 2.60992 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64301 0.00001 -0.00002 0.00002 0.00000 2.64301 R38 2.04121 0.00000 -0.00000 0.00001 0.00001 2.04121 R39 2.64068 0.00000 -0.00002 0.00001 -0.00001 2.64067 R40 2.61230 -0.00001 0.00001 -0.00002 -0.00000 2.61229 R41 2.04141 0.00001 -0.00001 0.00001 0.00001 2.04142 R42 2.04029 0.00000 -0.00000 -0.00001 -0.00001 2.04028 R43 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62658 0.00001 -0.00000 0.00001 0.00001 2.62659 R45 2.61244 0.00001 -0.00003 0.00003 -0.00000 2.61244 R46 2.03737 -0.00001 -0.00000 -0.00001 -0.00001 2.03735 R47 2.61197 -0.00001 -0.00001 -0.00002 -0.00002 2.61195 R48 2.62282 0.00001 -0.00000 0.00002 0.00002 2.62284 R49 2.04019 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60851 -0.00001 0.00002 -0.00002 -0.00000 2.60851 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56196 0.00000 -0.00000 -0.00001 -0.00001 1.56195 A2 1.85561 -0.00001 -0.00002 -0.00007 -0.00009 1.85552 A3 1.91578 -0.00000 0.00002 -0.00001 0.00001 1.91579 A4 2.12678 0.00000 -0.00010 0.00006 -0.00004 2.12674 A5 2.23800 0.00000 0.00006 -0.00003 0.00003 2.23803 A6 1.78448 -0.00000 -0.00002 -0.00001 -0.00003 1.78445 A7 1.78517 0.00001 -0.00003 0.00001 -0.00002 1.78515 A8 1.95828 0.00001 0.00002 0.00001 0.00004 1.95832 A9 2.01188 0.00000 0.00002 0.00001 0.00003 2.01191 A10 2.12111 -0.00000 0.00002 -0.00002 -0.00000 2.12111 A11 2.15016 -0.00000 -0.00004 0.00001 -0.00003 2.15013 A12 1.92744 0.00000 0.00001 0.00000 0.00001 1.92745 A13 2.13864 0.00001 -0.00004 0.00008 0.00004 2.13868 A14 2.21704 -0.00001 0.00003 -0.00009 -0.00006 2.21698 A15 1.97179 0.00000 -0.00004 0.00004 0.00000 1.97180 A16 1.87868 -0.00000 0.00003 -0.00003 -0.00001 1.87867 A17 1.88499 -0.00000 -0.00008 0.00002 -0.00006 1.88493 A18 1.93201 0.00000 0.00007 -0.00002 0.00006 1.93207 A19 1.89601 -0.00001 -0.00001 -0.00004 -0.00005 1.89596 A20 1.89869 0.00000 0.00003 0.00002 0.00005 1.89874 A21 1.91429 -0.00000 -0.00003 -0.00001 -0.00003 1.91426 A22 1.92782 0.00000 -0.00004 0.00001 -0.00003 1.92778 A23 1.86698 -0.00001 -0.00003 0.00003 -0.00000 1.86698 A24 1.90095 -0.00001 0.00001 -0.00003 -0.00002 1.90093 A25 1.93940 0.00001 0.00003 0.00003 0.00006 1.93946 A26 1.91446 0.00001 0.00006 -0.00002 0.00004 1.91450 A27 1.94155 -0.00000 0.00004 -0.00002 0.00002 1.94157 A28 1.91656 0.00001 0.00005 0.00006 0.00011 1.91667 A29 1.87950 0.00000 -0.00001 0.00001 0.00000 1.87950 A30 1.91633 -0.00001 -0.00002 -0.00007 -0.00009 1.91625 A31 1.91191 0.00000 -0.00000 0.00000 0.00000 1.91191 A32 1.89714 -0.00000 -0.00006 0.00002 -0.00004 1.89710 A33 1.91814 -0.00001 0.00004 -0.00007 -0.00003 1.91811 A34 1.92661 0.00000 -0.00002 0.00003 0.00000 1.92662 A35 1.92850 0.00001 -0.00001 0.00006 0.00005 1.92855 A36 1.89877 0.00000 -0.00000 -0.00000 -0.00001 1.89876 A37 1.89688 -0.00000 0.00002 -0.00003 -0.00001 1.89687 A38 1.89430 -0.00000 -0.00002 0.00001 -0.00001 1.89429 A39 1.98574 -0.00000 -0.00001 0.00000 -0.00001 1.98573 A40 2.15031 0.00000 -0.00017 0.00007 -0.00011 2.15020 A41 2.14711 -0.00000 0.00018 -0.00007 0.00011 2.14722 A42 1.92936 -0.00000 0.00002 0.00001 0.00003 1.92939 A43 2.10575 0.00000 -0.00005 -0.00001 -0.00006 2.10569 A44 2.24794 0.00000 0.00003 0.00000 0.00003 2.24797 A45 1.98939 -0.00000 -0.00003 -0.00001 -0.00005 1.98934 A46 2.08550 -0.00001 0.00001 -0.00001 0.00001 2.08551 A47 2.20827 0.00001 0.00002 0.00002 0.00004 2.20831 A48 2.11576 -0.00000 0.00003 -0.00003 0.00000 2.11576 A49 2.09184 0.00000 0.00002 0.00003 0.00004 2.09189 A50 2.07559 0.00000 -0.00005 0.00000 -0.00005 2.07554 A51 2.10835 -0.00000 0.00002 0.00000 0.00002 2.10837 A52 2.09839 0.00000 0.00005 0.00001 0.00006 2.09845 A53 2.07636 -0.00000 -0.00007 -0.00001 -0.00008 2.07628 A54 2.09010 0.00000 0.00002 -0.00000 0.00002 2.09012 A55 2.10018 -0.00000 -0.00002 -0.00000 -0.00002 2.10016 A56 2.09288 0.00000 -0.00000 0.00001 0.00000 2.09288 A57 2.09372 0.00000 0.00003 -0.00000 0.00002 2.09374 A58 2.09532 -0.00000 0.00001 -0.00000 0.00001 2.09533 A59 2.09414 0.00000 -0.00003 0.00001 -0.00003 2.09411 A60 2.09004 -0.00000 0.00001 0.00000 0.00001 2.09005 A61 2.09290 0.00000 0.00001 0.00000 0.00001 2.09292 A62 2.10023 -0.00000 -0.00002 -0.00001 -0.00002 2.10021 A63 2.10814 -0.00000 0.00003 -0.00001 0.00003 2.10817 A64 2.08183 0.00001 0.00001 0.00004 0.00005 2.08188 A65 2.09319 -0.00001 -0.00005 -0.00003 -0.00008 2.09311 A66 2.10337 -0.00001 0.00003 -0.00002 0.00001 2.10338 A67 2.13488 0.00001 -0.00004 0.00002 -0.00002 2.13487 A68 2.04492 -0.00000 0.00001 -0.00000 0.00001 2.04492 A69 2.08944 -0.00000 -0.00002 0.00000 -0.00002 2.08942 A70 2.09023 -0.00000 0.00006 -0.00003 0.00003 2.09026 A71 2.10351 0.00000 -0.00003 0.00003 -0.00000 2.10351 A72 2.06873 0.00000 -0.00002 0.00001 -0.00002 2.06871 A73 2.07453 -0.00000 -0.00002 -0.00000 -0.00002 2.07451 A74 2.13993 0.00000 0.00004 -0.00000 0.00004 2.13997 A75 2.06286 -0.00000 -0.00003 0.00000 -0.00003 2.06283 A76 2.09945 0.00000 0.00003 -0.00001 0.00002 2.09947 A77 2.12087 0.00000 -0.00000 0.00000 0.00000 2.12088 A78 2.07773 0.00000 0.00000 0.00000 0.00001 2.07774 A79 2.12194 -0.00000 -0.00000 0.00000 0.00000 2.12194 A80 2.08351 -0.00000 -0.00000 -0.00000 -0.00001 2.08350 A81 2.07408 0.00000 -0.00000 -0.00002 -0.00002 2.07406 A82 2.05743 -0.00000 0.00001 0.00001 0.00002 2.05745 A83 2.15149 -0.00000 -0.00001 0.00000 -0.00000 2.15149 A84 3.14131 -0.00001 -0.00044 0.00028 -0.00016 3.14115 A85 3.14164 0.00001 0.00002 0.00011 0.00014 3.14178 D1 0.00039 0.00000 -0.00014 0.00029 0.00014 0.00053 D2 3.13362 0.00000 -0.00018 -0.00003 -0.00021 3.13341 D3 0.00542 -0.00000 0.00013 -0.00032 -0.00018 0.00524 D4 -3.11987 -0.00000 -0.00013 -0.00016 -0.00029 -3.12016 D5 1.23671 -0.00000 -0.00034 0.00016 -0.00019 1.23652 D6 -0.85871 0.00001 -0.00031 0.00020 -0.00012 -0.85883 D7 -2.94138 0.00000 -0.00035 0.00021 -0.00014 -2.94152 D8 0.00646 -0.00000 0.00005 -0.00015 -0.00010 0.00636 D9 3.07626 0.00000 -0.00015 0.00005 -0.00010 3.07615 D10 -0.00827 0.00000 -0.00008 0.00020 0.00012 -0.00815 D11 -3.13807 0.00001 -0.00007 0.00036 0.00029 -3.13779 D12 -3.07222 0.00000 0.00015 -0.00002 0.00013 -3.07209 D13 0.08116 0.00001 0.00016 0.00014 0.00030 0.08145 D14 -1.35359 0.00000 -0.00018 0.00000 -0.00018 -1.35376 D15 2.79120 -0.00000 -0.00027 0.00002 -0.00025 2.79095 D16 0.74390 -0.00001 -0.00027 -0.00000 -0.00028 0.74363 D17 1.70197 0.00001 -0.00043 0.00024 -0.00019 1.70178 D18 -0.43643 0.00000 -0.00052 0.00026 -0.00026 -0.43669 D19 -2.48373 -0.00000 -0.00052 0.00024 -0.00028 -2.48401 D20 -0.00281 0.00000 -0.00001 0.00006 0.00004 -0.00276 D21 3.13058 0.00000 -0.00011 0.00015 0.00004 3.13062 D22 -0.00191 0.00000 -0.00003 0.00006 0.00003 -0.00189 D23 -3.13514 0.00000 0.00007 -0.00004 0.00003 -3.13511 D24 0.00600 -0.00000 0.00006 -0.00015 -0.00009 0.00591 D25 3.13514 -0.00001 0.00005 -0.00031 -0.00026 3.13488 D26 -0.00611 0.00000 0.00011 -0.00017 -0.00007 -0.00618 D27 -3.13936 0.00000 0.00014 0.00014 0.00029 -3.13907 D28 0.01053 -0.00000 -0.00000 -0.00008 -0.00008 0.01044 D29 -3.13895 -0.00000 0.00006 0.00000 0.00006 -3.13889 D30 1.24702 -0.00000 -0.00036 -0.00000 -0.00036 1.24666 D31 -2.92444 -0.00001 -0.00042 -0.00002 -0.00044 -2.92488 D32 -0.81358 -0.00000 -0.00032 -0.00005 -0.00037 -0.81395 D33 -2.92783 -0.00000 -0.00030 -0.00003 -0.00033 -2.92815 D34 -0.81611 -0.00000 -0.00036 -0.00004 -0.00040 -0.81651 D35 1.29476 0.00000 -0.00026 -0.00007 -0.00034 1.29442 D36 -0.84415 0.00000 -0.00022 -0.00003 -0.00025 -0.84440 D37 1.26758 -0.00000 -0.00028 -0.00005 -0.00033 1.26724 D38 -2.90475 0.00000 -0.00018 -0.00008 -0.00026 -2.90501 D39 -0.97858 0.00000 0.00008 -0.00011 -0.00002 -0.97860 D40 1.14645 -0.00000 0.00012 -0.00017 -0.00005 1.14640 D41 -3.07378 0.00000 0.00007 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-0.00007 3.08517 D60 3.09637 0.00000 0.00036 -0.00033 0.00003 3.09640 D61 -1.09239 -0.00000 0.00037 -0.00036 0.00000 -1.09239 D62 1.00311 0.00000 0.00032 -0.00029 0.00003 1.00314 D63 2.29717 0.00001 0.00076 0.00038 0.00114 2.29830 D64 -0.85355 0.00001 0.00072 0.00003 0.00075 -0.85280 D65 -1.84600 0.00000 0.00082 0.00035 0.00117 -1.84482 D66 1.28647 0.00000 0.00079 -0.00000 0.00079 1.28726 D67 0.24517 0.00000 0.00077 0.00032 0.00110 0.24626 D68 -2.90555 0.00000 0.00074 -0.00003 0.00071 -2.90484 D69 -0.01004 0.00000 -0.00010 0.00029 0.00019 -0.00986 D70 3.14009 0.00000 -0.00017 0.00021 0.00003 3.14012 D71 3.11355 0.00000 0.00018 0.00012 0.00030 3.11386 D72 -0.01950 0.00000 0.00011 0.00003 0.00015 -0.01935 D73 2.94459 0.00000 0.00160 0.00012 0.00172 2.94631 D74 -0.19604 0.00000 0.00160 0.00011 0.00171 -0.19433 D75 -0.20596 0.00001 0.00167 0.00021 0.00188 -0.20408 D76 2.93659 0.00001 0.00168 0.00020 0.00187 2.93846 D77 3.13703 0.00000 0.00005 0.00003 0.00008 3.13712 D78 -0.01875 0.00000 0.00010 0.00006 0.00016 -0.01859 D79 -0.00551 0.00000 0.00005 0.00005 0.00009 -0.00542 D80 3.12189 0.00000 0.00010 0.00007 0.00017 3.12206 D81 -3.13980 -0.00000 -0.00003 -0.00004 -0.00007 -3.13987 D82 -0.00513 -0.00000 -0.00000 -0.00003 -0.00003 -0.00517 D83 0.00273 -0.00000 -0.00003 -0.00005 -0.00008 0.00265 D84 3.13740 0.00000 0.00000 -0.00004 -0.00004 3.13736 D85 0.00463 0.00000 -0.00004 -0.00001 -0.00005 0.00458 D86 3.13880 -0.00000 -0.00000 0.00000 -0.00000 3.13880 D87 -3.12295 -0.00000 -0.00009 -0.00003 -0.00012 -3.12307 D88 0.01122 -0.00000 -0.00006 -0.00002 -0.00008 0.01115 D89 3.13822 -0.00000 0.00001 0.00000 0.00002 3.13823 D90 -0.00093 -0.00000 0.00001 -0.00002 -0.00001 -0.00094 D91 0.00401 -0.00000 -0.00002 -0.00001 -0.00003 0.00398 D92 -3.13513 -0.00000 -0.00003 -0.00003 -0.00006 -3.13519 D93 -3.14095 0.00000 0.00001 -0.00001 -0.00000 -3.14095 D94 0.00315 -0.00000 -0.00002 -0.00001 -0.00002 0.00313 D95 -0.00181 0.00000 0.00002 0.00001 0.00003 -0.00178 D96 -3.14089 -0.00000 -0.00001 0.00002 0.00001 -3.14088 D97 0.00088 0.00000 -0.00000 0.00002 0.00002 0.00090 D98 -3.13374 -0.00000 -0.00003 0.00001 -0.00002 -3.13376 D99 3.13995 0.00000 0.00002 0.00002 0.00004 3.13999 D100 0.00533 -0.00000 -0.00001 0.00001 0.00000 0.00533 D101 3.13380 -0.00000 -0.00001 -0.00001 -0.00002 3.13378 D102 -0.00996 -0.00000 0.00001 -0.00003 -0.00003 -0.00999 D103 -0.00181 -0.00000 -0.00002 0.00001 -0.00000 -0.00182 D104 3.13761 -0.00000 0.00000 -0.00001 -0.00001 3.13761 D105 0.02884 0.00000 0.00002 0.00011 0.00013 0.02896 D106 -3.13399 -0.00000 0.00004 -0.00003 0.00001 -3.13398 D107 -3.11885 0.00000 0.00003 0.00008 0.00011 -3.11875 D108 0.00151 -0.00000 0.00005 -0.00006 -0.00001 0.00150 D109 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14158 D110 -0.00121 0.00000 -0.00001 0.00004 0.00002 -0.00119 D111 0.00218 0.00000 -0.00004 0.00005 0.00001 0.00220 D112 -3.14062 0.00000 -0.00004 0.00006 0.00002 -3.14060 D113 -3.13827 -0.00000 0.00002 -0.00003 -0.00001 -3.13828 D114 -0.00147 -0.00000 0.00002 -0.00002 0.00000 -0.00147 D115 0.00454 -0.00000 0.00002 -0.00004 -0.00002 0.00452 D116 3.14134 -0.00000 0.00002 -0.00003 -0.00001 3.14133 D117 -0.00473 0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 0.00000 -0.00001 -0.00000 -0.00001 3.13375 D119 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D120 -0.00298 -0.00000 -0.00001 -0.00001 -0.00002 -0.00300 D121 3.12237 -0.00000 -0.00002 -0.00009 -0.00010 3.12227 D122 0.00182 0.00000 -0.00004 0.00005 0.00001 0.00183 D123 -0.01618 -0.00000 -0.00001 -0.00008 -0.00009 -0.01628 D124 -3.13674 0.00000 -0.00003 0.00005 0.00003 -3.13671 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010418 0.000006 NO RMS Displacement 0.001662 0.000004 NO Predicted change in Energy=-5.273979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.103097 6.705299 2 9 0 -1.702872 11.027988 3.033091 3 9 0 2.319241 9.176906 -0.076600 4 8 0 1.178413 8.316624 4.488331 5 7 0 1.079795 11.285640 4.982202 6 7 0 2.363321 11.070680 5.335840 7 7 0 2.162896 13.021659 4.213885 8 7 0 -0.479455 7.325695 6.511523 9 7 0 3.574277 4.012416 12.030342 10 6 0 2.968696 12.138885 4.854336 11 6 0 0.981441 12.445250 4.312162 12 6 0 0.046421 10.313339 5.239617 13 6 0 0.063728 9.133652 4.237760 14 6 0 -1.256891 8.317425 4.394585 15 6 0 -1.259105 7.087379 3.486361 16 6 0 -1.426306 7.894128 5.823146 17 6 0 -2.169732 7.375939 8.071671 18 6 0 -0.876467 7.028432 7.795373 19 6 0 2.819185 4.523552 11.314405 20 6 0 0.069554 6.386082 8.712900 21 6 0 -0.206713 6.276627 10.079741 22 6 0 0.688434 5.665071 10.935417 23 6 0 1.889142 5.152715 10.433490 24 6 0 2.178553 5.259754 9.070601 25 6 0 1.273571 5.871043 8.223095 26 6 0 0.191010 9.630609 2.810304 27 6 0 1.220544 9.175412 1.993087 28 6 0 1.315467 9.632283 0.691775 29 6 0 0.419266 10.535693 0.152229 30 6 0 -0.609875 11.000056 0.959463 31 6 0 -0.701952 10.541472 2.258163 32 1 0 4.028564 12.288917 4.976473 33 1 0 0.043902 12.819254 3.935825 34 1 0 0.998646 7.859149 5.327156 35 1 0 -2.084848 8.972060 4.123719 36 1 0 -2.726578 7.233383 8.981386 37 1 0 -1.122653 6.683362 10.484009 38 1 0 0.468539 5.586993 11.990073 39 1 0 3.105996 4.863044 8.683998 40 1 0 1.491037 5.948828 7.168418 41 1 0 1.939168 8.470894 2.379843 42 1 0 0.529041 10.867705 -0.869190 43 1 0 -1.336123 11.711927 0.596336 44 1 0 -0.908172 10.830964 5.206875 45 1 0 0.197360 9.919998 6.242071 46 1 0 -0.407576 6.451753 3.721504 47 1 0 -2.173710 6.514239 3.626498 48 1 0 -1.193977 7.385039 2.441364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845301 0.000000 3 F 8.625774 5.410552 0.000000 4 O 4.648302 4.215569 4.783322 0.000000 5 N 5.380411 3.407147 5.619116 3.011426 0.000000 6 N 6.196849 4.673158 5.734356 3.115623 1.348595 7 N 7.486528 4.507012 5.763231 4.814757 2.185677 8 N 2.551176 5.225247 7.393446 2.797100 4.522305 9 N 9.328785 12.570484 13.222145 9.008235 10.430652 10 C 7.360269 5.135618 5.788717 4.236597 2.076614 11 C 6.297546 3.293962 5.633206 4.137075 1.342879 12 C 3.965348 2.905082 5.892312 2.415100 1.442044 13 C 3.992959 2.856678 4.868563 1.404579 2.493519 14 C 2.844340 3.065895 5.789553 2.437108 3.823047 15 C 3.753785 3.991339 5.464922 2.908003 5.033228 16 C 1.731541 4.204994 7.105044 2.957160 4.300009 17 C 1.712105 6.240409 9.475689 4.993524 5.948950 18 C 2.538536 6.273653 8.763358 4.101036 5.464861 19 C 8.172144 11.460229 12.314976 7.979650 9.425927 20 C 3.975691 7.546457 9.492370 4.775305 6.240541 21 C 4.688822 8.629554 10.860172 6.110976 7.261558 22 C 6.060192 9.845099 11.672918 6.988256 8.196628 23 C 6.749444 10.108773 11.262375 6.772028 8.245262 24 C 6.283852 9.208122 9.951641 5.598386 7.364344 25 C 4.971669 7.898698 8.994837 4.465242 6.313382 26 C 5.202717 2.364125 3.615167 2.348893 2.871621 27 C 6.351893 3.613864 2.343233 2.639230 3.661650 28 C 7.502279 4.066955 1.343626 4.020396 4.604008 29 C 7.738742 3.611813 2.347034 4.929742 4.932277 30 C 6.830726 2.344217 3.602364 4.780345 4.372525 31 C 5.528197 1.356117 4.054721 3.668701 3.338981 32 H 8.278679 6.181912 6.175755 4.913324 3.114777 33 H 6.211913 2.659846 5.877365 4.676116 2.126018 34 H 4.143717 4.754206 5.716733 0.972228 3.444767 35 H 2.843707 2.358435 6.089387 3.348344 4.013054 36 H 2.442866 7.129460 10.549155 6.050612 6.848556 37 H 4.411214 8.644571 11.383798 6.626507 7.503440 38 H 6.754050 10.702662 12.724668 8.014421 9.053091 39 H 7.106611 9.646994 9.796758 5.765970 7.684954 40 H 4.914292 7.286964 7.974753 3.589854 5.781887 41 H 6.502114 4.497768 2.583994 2.246835 3.928561 42 H 8.762703 4.498325 2.586855 5.969317 5.892096 43 H 7.265925 2.557353 4.498984 5.744441 5.025356 44 H 3.695960 2.322865 6.408371 3.345452 2.051639 45 H 3.622017 3.890511 6.706726 2.570773 2.056925 46 H 4.224917 4.805583 5.411800 2.565371 5.212302 47 H 3.540234 4.576871 6.402291 3.902317 5.932073 48 H 4.648934 3.725614 4.679063 3.268970 5.180790 6 7 8 9 10 6 N 0.000000 7 N 2.259485 0.000000 8 N 4.846496 6.686192 0.000000 9 N 9.803156 12.010640 7.607097 0.000000 10 C 1.318858 1.356017 6.148400 10.858237 0.000000 11 C 2.201579 1.318235 5.760317 11.722022 2.082546 12 C 2.439436 3.587003 3.289424 9.912687 3.467095 13 C 3.200935 4.418560 2.955293 9.963702 4.224977 14 C 4.644600 5.818712 2.463608 10.008900 5.715813 15 C 5.692911 6.888764 3.133090 10.286719 6.727806 16 C 4.968825 6.462482 1.301348 8.865822 6.186486 17 C 6.456350 8.094958 2.300788 7.744547 7.709757 18 C 5.734571 7.614693 1.376319 6.844008 7.039298 19 C 8.877834 11.093509 6.465347 1.159305 9.987400 20 C 6.213804 8.285777 2.455676 5.377992 7.509213 21 C 7.217522 9.247637 3.729225 4.819479 8.470783 22 C 7.961226 10.073352 4.867492 3.501174 9.170028 23 C 7.825164 10.033878 5.070889 2.586484 9.005497 24 C 6.910097 9.156151 4.228711 3.501995 8.107013 25 C 6.046489 8.245968 2.849314 4.821086 7.314905 26 C 3.629197 4.166245 4.411482 11.314579 4.264394 27 C 4.008988 4.540219 5.169885 11.530094 4.474925 28 C 4.973361 4.960974 6.512415 12.854891 5.132556 29 C 5.561959 5.071225 7.180000 13.913907 5.583872 30 C 5.291272 4.729313 6.659077 13.744039 5.410466 31 C 4.375849 4.264215 5.336834 12.506406 4.771321 32 H 2.094344 2.144567 6.878385 10.884113 1.077379 33 H 3.224478 2.146724 6.089935 12.471774 3.140221 34 H 3.489463 5.407991 1.967760 8.146406 4.735061 35 H 5.065536 5.869473 3.315028 10.915056 6.008402 36 H 7.343155 8.952104 3.340405 7.705293 8.575118 37 H 7.609482 9.501752 4.075162 5.620164 8.842799 38 H 8.828355 10.891015 5.825487 3.482316 10.004840 39 H 7.092001 9.350634 4.862073 3.484375 8.223323 40 H 5.509318 7.694517 2.492009 5.632751 6.771651 41 H 3.959383 4.911541 4.922600 10.755637 4.542819 42 H 6.473654 5.757313 8.248505 14.922010 6.350321 43 H 6.046485 5.200499 7.413659 14.633215 6.069952 44 H 3.282798 3.900851 3.764680 10.636947 4.106708 45 H 2.614711 4.194899 2.694641 8.933486 3.811768 46 H 5.623028 7.072017 2.924576 9.531123 6.710141 47 H 6.653395 7.842047 3.442722 10.484420 7.719364 48 H 5.883564 6.795728 4.132827 11.227615 6.763826 11 12 13 14 15 11 C 0.000000 12 C 2.505888 0.000000 13 C 3.437210 1.547798 0.000000 14 C 4.696367 2.529106 1.560403 0.000000 15 C 5.865899 3.896810 2.549848 1.529016 0.000000 16 C 5.365913 2.891715 2.504011 1.499556 2.477774 17 C 7.054198 4.643295 4.772502 3.903926 4.683757 18 C 6.702723 4.263124 4.239402 3.656718 4.326369 19 C 10.731356 8.838151 8.883945 8.882105 9.191514 20 C 7.543974 5.242860 5.251291 4.912981 5.438185 21 C 8.528106 6.307609 6.508800 6.130965 6.725884 22 C 9.482836 7.379750 7.568350 7.321322 7.829706 23 C 9.564290 7.550098 7.587297 7.508748 7.868734 24 C 8.700986 6.690377 6.544916 6.558716 6.807455 25 C 7.655125 5.490086 5.290675 5.200530 5.507320 26 C 3.286725 2.527565 1.516838 2.516111 3.004647 27 C 4.015859 3.635024 2.525574 3.555421 3.569091 28 C 4.596907 4.770448 3.793348 4.696454 4.573256 29 C 4.611669 5.105875 4.334015 5.072258 5.081755 30 C 3.982645 4.384292 3.832027 4.406268 4.702739 31 C 3.267582 3.082397 2.546964 3.133471 3.708051 32 H 3.122613 4.453045 5.120675 6.636820 7.565439 33 H 1.077260 2.824798 3.698002 4.708395 5.895272 34 H 4.697109 2.633903 1.919691 2.483375 3.013568 35 H 4.636883 2.754372 2.157660 1.089691 2.154089 36 H 7.919256 5.583591 5.822269 4.936989 5.689472 37 H 8.701624 6.484375 6.813740 6.306288 7.010630 38 H 10.307719 8.251376 8.534696 8.253715 8.806193 39 H 9.006472 7.136559 6.874774 7.026137 7.142633 40 H 7.114870 4.985594 4.557309 4.566783 4.734672 41 H 4.521792 3.892993 2.721833 3.781208 3.656151 42 H 5.435046 6.152867 5.413354 6.115621 6.038142 43 H 4.440296 5.042571 4.676222 5.094665 5.453863 44 H 2.641414 1.086396 2.182806 2.664450 4.134942 45 H 3.273566 1.087389 2.157188 2.845398 4.211764 46 H 6.180635 4.174042 2.771503 2.157570 1.088308 47 H 6.752926 4.686609 3.498728 2.163792 1.088407 48 H 5.817050 4.236007 2.804730 2.165266 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424266 0.000000 18 C 2.222933 1.367346 0.000000 19 C 7.716146 6.598540 5.684704 0.000000 20 C 3.586430 2.530888 1.466092 4.218687 0.000000 21 C 4.714056 3.015672 2.496422 3.708602 1.398771 22 C 5.964573 4.392860 3.763980 2.446794 2.417116 23 C 6.305776 5.195707 4.257531 1.427178 2.791510 24 C 5.520951 4.937983 3.753342 2.446847 2.417528 25 C 4.140286 3.760848 2.478943 3.709562 1.398153 26 C 3.835139 6.191819 5.723787 10.262021 6.736642 27 C 4.828753 7.188968 6.532496 10.539565 7.366208 28 C 6.072023 8.467619 7.876910 11.882784 8.742343 29 C 6.522523 8.910921 8.508669 12.903473 9.519803 30 C 5.828272 8.133319 7.910406 12.685755 9.047992 31 C 4.499135 6.780254 6.559923 11.429317 7.715316 32 H 7.055964 8.493319 7.725168 10.096181 8.029825 33 H 5.475432 7.185755 7.019744 11.443964 8.012914 34 H 2.475403 4.219535 3.209086 7.091384 3.807413 35 H 2.117467 4.259241 4.326536 9.774699 5.691161 36 H 3.478759 1.076095 2.207157 6.598610 2.934000 37 H 4.825122 2.719451 2.721846 4.570823 2.155588 38 H 6.851591 5.051206 4.634900 2.667016 3.396704 39 H 6.157411 5.875618 4.619369 2.667687 3.397125 40 H 3.755641 4.031593 2.676508 4.580895 2.144115 41 H 4.849269 7.104850 6.271878 9.807259 6.924558 42 H 7.579770 9.970698 9.580717 13.925985 10.588320 43 H 6.473273 8.681954 8.600729 13.557888 9.809136 44 H 3.045202 4.662165 4.600062 9.538268 5.745009 45 H 2.629817 3.927187 3.453549 7.856473 4.313918 46 H 2.745024 4.783646 4.141115 8.472432 5.014579 47 H 2.699624 4.527926 4.396221 9.380605 5.560589 48 H 3.427769 5.714241 5.375258 10.150096 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381112 0.000000 23 C 2.404356 1.398620 0.000000 24 C 2.782425 2.421213 1.397384 0.000000 25 C 2.408916 2.782355 2.404323 1.382365 0.000000 26 C 8.015741 9.054854 9.002675 7.889614 6.678666 27 C 8.708272 9.621377 9.373874 8.145020 7.052281 28 C 10.085205 11.002915 10.737627 9.490450 8.418400 29 C 10.820674 11.835225 11.697919 10.510375 9.360966 30 C 10.278755 11.387156 11.410244 10.320705 9.089252 31 C 8.922514 10.050233 10.128595 9.088628 7.829177 32 H 8.951455 9.515293 9.234800 8.342275 7.701925 33 H 8.978668 10.029558 10.217651 9.384492 8.256537 34 H 5.152119 6.030157 5.847428 4.707697 3.523438 35 H 6.801982 8.063901 8.378138 7.511953 6.140046 36 H 2.910582 4.235581 5.267130 5.288050 4.293270 37 H 1.080653 2.126199 3.378808 3.862945 3.393152 38 H 2.140311 1.080162 2.151665 3.399199 3.862497 39 H 3.862688 3.399520 2.150666 1.080274 2.141559 40 H 3.386091 3.861991 3.384225 2.136774 1.079670 41 H 8.289031 9.090369 8.710570 7.425292 6.430073 42 H 11.895312 12.901223 12.738194 11.531238 10.401472 43 H 10.988768 12.147423 12.255415 11.215910 9.954591 44 H 6.706628 7.877295 8.208835 7.449471 6.201484 45 H 5.307084 6.353979 6.569407 5.800308 4.634298 46 H 6.363820 7.338982 7.212016 6.059849 4.840228 47 H 6.750547 7.895141 8.043361 7.081962 5.781536 48 H 7.781265 8.868523 8.852286 7.735475 6.466019 26 27 28 29 30 26 C 0.000000 27 C 1.391040 0.000000 28 C 2.398452 1.382445 0.000000 29 C 2.817204 2.425112 1.382185 0.000000 30 C 2.437707 2.783548 2.376847 1.387945 0.000000 31 C 1.389932 2.373263 2.711120 2.385817 1.380362 32 H 5.146427 5.145822 5.725140 6.274883 6.269980 33 H 3.384655 4.293752 4.722025 4.435216 3.549033 34 H 3.181964 3.591351 4.973041 5.854865 5.615103 35 H 2.708924 3.937837 4.876092 4.948562 4.037428 36 H 7.234726 8.257576 9.529454 9.937585 9.111503 37 H 8.324525 9.154051 10.513249 11.133896 10.469659 38 H 10.034741 10.648098 12.030511 12.830690 12.334447 39 H 8.107226 8.180448 9.477725 10.591910 10.542251 40 H 5.851388 6.104757 7.452889 8.450735 8.275255 41 H 2.141564 1.078122 2.141822 3.396434 3.861575 42 H 3.896582 3.396273 2.140409 1.079621 2.158384 43 H 3.400834 3.862819 3.371195 2.159201 1.079841 44 H 2.896999 4.195322 5.173735 5.234379 4.261230 45 H 3.443953 4.433416 5.669103 6.124908 5.451981 46 H 3.360612 3.613380 4.718464 5.486524 5.325115 47 H 3.996228 4.612031 5.523509 5.913219 5.448046 48 H 2.664000 3.039128 3.795850 4.215366 3.950387 31 32 33 34 35 31 C 0.000000 32 H 5.728922 0.000000 33 H 2.925601 4.152317 0.000000 34 H 4.416515 5.378311 5.239273 0.000000 35 H 2.802811 7.007320 4.400884 3.492100 0.000000 36 H 7.761719 9.339683 8.020922 5.255689 5.199206 37 H 9.095413 9.396288 9.049239 5.698729 6.827683 38 H 10.983032 10.333448 10.833136 7.059616 8.936330 39 H 9.382769 8.351075 9.758219 4.968496 8.038969 40 H 7.071928 7.172195 7.729593 2.698521 5.585434 41 H 3.358216 5.068073 4.992129 3.153643 4.414179 42 H 3.376701 6.959762 5.208846 6.904104 5.946009 43 H 2.129274 6.949704 3.779263 6.532664 4.528784 44 H 2.970056 5.152677 2.544663 3.533002 2.452206 45 H 4.131164 4.678850 3.707831 2.392954 3.254915 46 H 4.353598 7.438196 6.387083 2.556627 3.054008 47 H 4.500779 8.581232 6.690792 3.842507 2.509185 48 H 3.199800 7.599325 5.770308 3.655157 2.478428 36 37 38 39 40 36 H 0.000000 37 H 2.265608 0.000000 38 H 4.687385 2.449928 0.000000 39 H 6.302846 4.943184 4.290736 0.000000 40 H 4.767097 4.285331 4.942144 2.466577 0.000000 41 H 8.178079 8.845763 10.140816 7.356659 5.430661 42 H 10.992779 12.211960 13.901448 11.574112 9.472272 43 H 9.607277 11.094959 13.060967 11.491296 9.186860 44 H 5.522329 6.715411 8.683682 7.988742 5.782655 45 H 4.824018 5.496570 7.203332 6.324235 4.278073 46 H 5.801299 6.804150 8.359703 6.284547 3.967226 47 H 5.431174 6.939653 8.819902 7.495335 5.127890 48 H 6.718910 8.073511 9.857727 7.988787 5.622903 41 42 43 44 45 41 H 0.000000 42 H 4.276609 0.000000 43 H 4.940923 2.517800 0.000000 44 H 4.655039 6.243838 4.713418 0.000000 45 H 4.477790 7.181797 6.118570 1.767397 0.000000 46 H 3.374046 6.438350 6.188562 4.651280 4.329887 47 H 4.722119 6.816798 6.074487 4.767944 4.905343 48 H 3.316544 5.104657 4.705985 4.427656 4.775690 46 47 48 46 H 0.000000 47 H 1.769791 0.000000 48 H 1.768674 1.767119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389926 0.0703958 0.0657283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4906360384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4507884993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000562 -0.000528 0.000666 Rot= 1.000000 0.000021 -0.000013 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3161 436. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783254 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005342 0.000012395 0.000004690 2 9 -0.000002298 0.000007842 -0.000000100 3 9 -0.000012247 0.000002575 0.000005816 4 8 0.000005356 0.000006798 -0.000009061 5 7 -0.000006586 -0.000027948 0.000010893 6 7 0.000003483 0.000001870 -0.000008139 7 7 -0.000004570 -0.000015526 0.000013007 8 7 0.000002256 0.000004281 0.000002471 9 7 -0.000003309 -0.000005979 -0.000003348 10 6 0.000014807 0.000011244 -0.000003867 11 6 0.000008548 -0.000003001 -0.000020078 12 6 0.000007909 0.000019298 0.000005729 13 6 -0.000003917 -0.000017732 0.000010259 14 6 0.000014391 0.000024021 0.000006594 15 6 -0.000017795 -0.000005848 -0.000005341 16 6 -0.000020330 -0.000012328 0.000002026 17 6 -0.000002660 -0.000010568 0.000001902 18 6 -0.000002237 0.000011224 0.000001008 19 6 -0.000006689 -0.000004290 -0.000004747 20 6 -0.000003162 0.000001800 -0.000002666 21 6 0.000000433 -0.000002544 0.000009361 22 6 -0.000013141 0.000004655 -0.000002332 23 6 0.000006393 -0.000007817 0.000000656 24 6 -0.000008109 -0.000000484 -0.000008227 25 6 0.000006061 -0.000005925 -0.000004545 26 6 0.000005557 0.000004335 -0.000001828 27 6 -0.000002417 -0.000004815 0.000007547 28 6 0.000011111 -0.000002394 -0.000021938 29 6 0.000001916 -0.000001029 0.000004524 30 6 -0.000002655 0.000003708 0.000008964 31 6 0.000003587 0.000005963 -0.000011900 32 1 0.000006591 -0.000007448 0.000000478 33 1 0.000008474 0.000008519 0.000004042 34 1 -0.000003571 -0.000000394 0.000001261 35 1 0.000001656 0.000002780 0.000001406 36 1 -0.000001023 0.000003932 0.000002336 37 1 0.000000186 -0.000000101 0.000000575 38 1 -0.000001736 -0.000001794 0.000000978 39 1 -0.000001462 -0.000005631 -0.000004150 40 1 -0.000000971 -0.000003913 -0.000000141 41 1 -0.000003261 -0.000000211 0.000003132 42 1 0.000001510 0.000000974 -0.000000175 43 1 0.000002005 0.000003821 0.000001688 44 1 0.000005775 -0.000002694 0.000001137 45 1 0.000002536 -0.000002109 -0.000000605 46 1 0.000000828 0.000003871 0.000001315 47 1 0.000000967 0.000005565 0.000001459 48 1 -0.000003532 0.000001051 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027948 RMS 0.000007586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018274 RMS 0.000004098 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.40D-08 DEPred=-5.27D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.60D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00301 0.00383 0.00462 0.00787 Eigenvalues --- 0.01080 0.01202 0.01348 0.01675 0.01762 Eigenvalues --- 0.01841 0.01880 0.01935 0.02116 0.02122 Eigenvalues --- 0.02182 0.02191 0.02222 0.02227 0.02236 Eigenvalues --- 0.02243 0.02256 0.02261 0.02268 0.02281 Eigenvalues --- 0.02298 0.02302 0.02317 0.02317 0.02350 Eigenvalues --- 0.02397 0.02471 0.02529 0.02676 0.02980 Eigenvalues --- 0.03747 0.04578 0.04985 0.05238 0.05488 Eigenvalues --- 0.05630 0.05697 0.05960 0.06032 0.06863 Eigenvalues --- 0.07350 0.08009 0.08258 0.09670 0.12750 Eigenvalues --- 0.15652 0.15835 0.15918 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16030 0.16064 0.16189 0.16228 0.16851 Eigenvalues --- 0.19000 0.19606 0.21213 0.22028 0.22414 Eigenvalues --- 0.22578 0.22977 0.23509 0.23576 0.23854 Eigenvalues --- 0.24121 0.24589 0.24636 0.24991 0.25021 Eigenvalues --- 0.25037 0.25301 0.25665 0.25952 0.26358 Eigenvalues --- 0.29626 0.29832 0.30550 0.31018 0.31127 Eigenvalues --- 0.33495 0.34304 0.34722 0.34983 0.35032 Eigenvalues --- 0.35107 0.35286 0.35322 0.35832 0.35950 Eigenvalues --- 0.35988 0.35995 0.36019 0.36044 0.36146 Eigenvalues --- 0.36328 0.36421 0.36488 0.37077 0.37396 Eigenvalues --- 0.38861 0.40727 0.41359 0.42164 0.42920 Eigenvalues --- 0.43531 0.44110 0.46040 0.46117 0.46650 Eigenvalues --- 0.47282 0.47505 0.47770 0.47878 0.48385 Eigenvalues --- 0.48841 0.49863 0.50350 0.51173 0.53112 Eigenvalues --- 0.53267 0.53628 0.54576 0.56875 0.60254 Eigenvalues --- 0.64354 0.66652 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.39152070D-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=F Rises=F RFO-DIIS coefs: 0.88481 0.54535 -0.46215 0.03199 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040292 RMS(Int)= 0.00000006 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 3.27214 0.00000 0.00001 -0.00000 0.00000 3.27214 R2 3.23541 0.00000 -0.00001 0.00001 0.00000 3.23541 R3 2.56269 0.00000 -0.00000 0.00001 0.00000 2.56269 R4 2.53909 -0.00001 0.00002 -0.00002 -0.00000 2.53908 R5 2.65427 -0.00000 0.00003 -0.00001 0.00002 2.65429 R6 1.83724 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00001 0.00001 2.54848 R8 2.53767 0.00001 -0.00001 0.00002 0.00000 2.53768 R9 2.72507 -0.00001 0.00001 -0.00002 -0.00001 2.72506 R10 2.49228 0.00000 -0.00000 0.00001 0.00001 2.49229 R11 2.56250 -0.00001 0.00000 -0.00002 -0.00001 2.56249 R12 2.49110 -0.00001 0.00001 -0.00002 -0.00000 2.49110 R13 2.45919 -0.00000 -0.00001 0.00000 -0.00001 2.45918 R14 2.60087 -0.00000 0.00001 -0.00001 -0.00000 2.60087 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 0.00000 2.03595 R17 2.03573 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92491 -0.00000 -0.00003 0.00002 -0.00001 2.92491 R19 2.05299 -0.00000 0.00001 -0.00001 -0.00000 2.05299 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94873 -0.00000 -0.00001 -0.00002 -0.00004 2.94870 R22 2.86641 0.00001 -0.00002 0.00004 0.00002 2.86643 R23 2.88942 0.00001 -0.00002 0.00004 0.00003 2.88945 R24 2.83375 0.00001 0.00000 0.00002 0.00002 2.83377 R25 2.05922 -0.00000 0.00001 -0.00001 0.00000 2.05922 R26 2.05660 0.00000 -0.00000 0.00001 0.00001 2.05661 R27 2.05679 -0.00000 0.00001 -0.00001 -0.00001 2.05678 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 0.00000 2.58391 R30 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00001 0.00000 -0.00000 2.77051 R32 2.69698 -0.00000 0.00001 -0.00001 -0.00000 2.69697 R33 2.64329 0.00001 -0.00000 0.00001 0.00001 2.64330 R34 2.64213 0.00001 -0.00001 0.00002 0.00001 2.64213 R35 2.60992 -0.00001 0.00000 -0.00001 -0.00001 2.60991 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64301 0.00001 -0.00001 0.00002 0.00001 2.64302 R38 2.04121 0.00000 -0.00000 0.00000 0.00000 2.04121 R39 2.64067 0.00000 -0.00001 0.00001 0.00000 2.64068 R40 2.61229 -0.00001 0.00000 -0.00001 -0.00001 2.61228 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04028 -0.00000 0.00000 -0.00001 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62659 0.00001 -0.00000 0.00002 0.00001 2.62660 R45 2.61244 0.00001 -0.00001 0.00002 0.00001 2.61245 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61195 -0.00000 -0.00000 -0.00001 -0.00001 2.61194 R48 2.62284 0.00000 0.00000 0.00001 0.00001 2.62284 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60851 -0.00001 0.00000 -0.00001 -0.00001 2.60850 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04061 A1 1.56195 0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85552 -0.00000 0.00001 -0.00004 -0.00004 1.85548 A3 1.91579 -0.00001 0.00001 -0.00002 -0.00001 1.91578 A4 2.12674 0.00001 -0.00003 0.00005 0.00002 2.12676 A5 2.23803 -0.00000 0.00001 -0.00002 -0.00001 2.23803 A6 1.78445 0.00001 -0.00001 0.00003 0.00001 1.78446 A7 1.78515 0.00001 -0.00001 0.00003 0.00002 1.78517 A8 1.95832 0.00000 0.00001 0.00000 0.00001 1.95832 A9 2.01191 -0.00001 0.00001 -0.00003 -0.00002 2.01190 A10 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A11 2.15013 0.00001 -0.00002 0.00003 0.00002 2.15015 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.13868 0.00001 -0.00001 0.00004 0.00003 2.13871 A14 2.21698 -0.00001 0.00001 -0.00004 -0.00003 2.21695 A15 1.97180 -0.00001 -0.00002 0.00001 -0.00001 1.97179 A16 1.87867 0.00000 0.00000 0.00001 0.00001 1.87868 A17 1.88493 0.00001 -0.00002 0.00002 -0.00000 1.88493 A18 1.93207 0.00000 0.00002 -0.00002 0.00000 1.93207 A19 1.89596 0.00000 -0.00000 -0.00002 -0.00002 1.89594 A20 1.89874 -0.00000 0.00002 -0.00000 0.00001 1.89876 A21 1.91426 -0.00000 -0.00001 -0.00002 -0.00003 1.91423 A22 1.92778 0.00001 0.00000 0.00002 0.00002 1.92781 A23 1.86698 -0.00001 0.00001 -0.00005 -0.00004 1.86693 A24 1.90093 -0.00000 -0.00001 0.00001 0.00001 1.90093 A25 1.93946 0.00000 -0.00000 0.00003 0.00003 1.93949 A26 1.91450 0.00000 0.00001 -0.00000 0.00001 1.91451 A27 1.94157 -0.00000 0.00001 -0.00001 0.00000 1.94157 A28 1.91667 0.00001 0.00002 0.00005 0.00007 1.91674 A29 1.87950 -0.00000 -0.00001 0.00001 0.00000 1.87950 A30 1.91625 -0.00001 -0.00001 -0.00004 -0.00005 1.91620 A31 1.91191 0.00000 0.00000 -0.00001 -0.00001 1.91190 A32 1.89710 -0.00000 -0.00001 -0.00000 -0.00001 1.89709 A33 1.91811 -0.00001 0.00001 -0.00005 -0.00004 1.91808 A34 1.92662 0.00000 -0.00001 0.00002 0.00001 1.92663 A35 1.92855 0.00000 -0.00000 0.00003 0.00003 1.92858 A36 1.89876 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0.00452 -0.00000 0.00001 -0.00002 -0.00001 0.00450 D116 3.14133 -0.00000 0.00001 -0.00002 -0.00001 3.14132 D117 -0.00472 -0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13375 0.00000 0.00000 0.00000 0.00001 3.13375 D119 -3.14148 -0.00000 0.00000 -0.00001 -0.00000 -3.14148 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12227 0.00000 0.00001 -0.00002 -0.00000 3.12226 D122 0.00183 0.00000 -0.00002 0.00003 0.00002 0.00184 D123 -0.01628 0.00000 0.00002 -0.00003 -0.00001 -0.01628 D124 -3.13671 0.00000 -0.00001 0.00003 0.00001 -3.13670 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002336 0.000006 NO RMS Displacement 0.000403 0.000004 NO Predicted change in Energy=-1.518523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901773 8.102735 6.705263 2 9 0 -1.702704 11.028311 3.033131 3 9 0 2.319005 9.176531 -0.076671 4 8 0 1.178333 8.316529 4.488246 5 7 0 1.080015 11.285539 4.982162 6 7 0 2.363568 11.070528 5.335694 7 7 0 2.163138 13.021519 4.213793 8 7 0 -0.479481 7.325896 6.511613 9 7 0 3.574388 4.012833 12.030497 10 6 0 2.968955 12.138725 4.854180 11 6 0 0.981676 12.445131 4.312085 12 6 0 0.046606 10.313314 5.239684 13 6 0 0.063694 9.133666 4.237781 14 6 0 -1.256988 8.317588 4.394671 15 6 0 -1.259423 7.087581 3.486369 16 6 0 -1.426405 7.894160 5.823204 17 6 0 -2.169971 7.375388 8.071551 18 6 0 -0.876562 7.028326 7.795371 19 6 0 2.819331 4.523890 11.314470 20 6 0 0.069526 6.386084 8.712905 21 6 0 -0.207005 6.276101 10.079655 22 6 0 0.688197 5.664662 10.935348 23 6 0 1.889230 5.152941 10.433538 24 6 0 2.178898 5.260499 9.070743 25 6 0 1.273862 5.871670 8.223216 26 6 0 0.190966 9.630625 2.810315 27 6 0 1.220397 9.175253 1.993068 28 6 0 1.315339 9.632083 0.691737 29 6 0 0.419266 10.535626 0.152213 30 6 0 -0.609777 11.000164 0.959479 31 6 0 -0.701884 10.541613 2.258184 32 1 0 4.028835 12.288717 4.976261 33 1 0 0.044133 12.819247 3.935872 34 1 0 0.998575 7.859087 5.327092 35 1 0 -2.084895 8.972329 4.123907 36 1 0 -2.726890 7.232549 8.981177 37 1 0 -1.123207 6.682323 10.483844 38 1 0 0.468093 5.586176 11.989932 39 1 0 3.106590 4.864280 8.684227 40 1 0 1.491550 5.949840 7.168614 41 1 0 1.938929 8.470644 2.379827 42 1 0 0.529059 10.867605 -0.869215 43 1 0 -1.335927 11.712143 0.596367 44 1 0 -0.907956 10.831003 5.207103 45 1 0 0.197672 9.919905 6.242092 46 1 0 -0.407828 6.451962 3.721305 47 1 0 -2.173985 6.514423 3.626688 48 1 0 -1.194522 7.385269 2.441364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845752 0.000000 3 F 8.625787 5.410555 0.000000 4 O 4.648456 4.215625 4.783222 0.000000 5 N 5.380888 3.407112 5.619147 3.011418 0.000000 6 N 6.197365 4.673130 5.734363 3.115679 1.348600 7 N 7.487001 4.506836 5.763360 4.814779 2.185675 8 N 2.551172 5.225322 7.393367 2.797091 4.522170 9 N 9.328777 12.570490 13.222076 9.008242 10.430397 10 C 7.360786 5.135526 5.788810 4.236675 2.076632 11 C 6.298006 3.293781 5.633239 4.137035 1.342881 12 C 3.965794 2.905199 5.892343 2.415081 1.442038 13 C 3.993154 2.856750 4.868549 1.404588 2.493505 14 C 2.844349 3.066019 5.789509 2.437118 3.823017 15 C 3.753549 3.991400 5.464808 2.908045 5.033211 16 C 1.731544 4.205206 7.105006 2.957223 4.300110 17 C 1.712107 6.240822 9.475682 4.993692 5.949455 18 C 2.538537 6.273860 8.763304 4.101114 5.464998 19 C 8.172145 11.460229 12.314849 7.979618 9.425669 20 C 3.975693 7.546582 9.492281 4.775334 6.240528 21 C 4.688804 8.629839 10.860211 6.111167 7.261909 22 C 6.060173 9.845312 11.672931 6.988401 8.196840 23 C 6.749446 10.108807 11.262259 6.772013 8.245064 24 C 6.283870 9.207999 9.951388 5.598189 7.363772 25 C 4.971696 7.898599 8.994585 4.465026 6.312842 26 C 5.202894 2.364141 3.615169 2.348871 2.871597 27 C 6.351958 3.613873 2.343238 2.639146 3.661652 28 C 7.502362 4.066960 1.343624 4.020315 4.604024 29 C 7.738910 3.611811 2.347027 4.929681 4.932278 30 C 6.830986 2.344208 3.602362 4.780317 4.372507 31 C 5.528486 1.356119 4.054722 3.668705 3.338959 32 H 8.279205 6.181821 6.175868 4.913431 3.114794 33 H 6.212357 2.659667 5.877494 4.676110 2.126038 34 H 4.143843 4.754276 5.716630 0.972228 3.444732 35 H 2.843745 2.358586 6.089408 3.348354 4.013003 36 H 2.442865 7.129938 10.549158 6.050802 6.849188 37 H 4.411183 8.645030 11.383953 6.626832 7.504151 38 H 6.754020 10.702966 12.724758 8.014647 9.053509 39 H 7.106639 9.646733 9.796384 5.765626 7.684065 40 H 4.914360 7.286724 7.974357 3.589386 5.780970 41 H 6.502088 4.497772 2.584012 2.246706 3.928551 42 H 8.762867 4.498322 2.586845 5.969249 5.892100 43 H 7.266244 2.557336 4.498982 5.744425 5.025332 44 H 3.696381 2.323081 6.408497 3.345436 2.051641 45 H 3.622595 3.890684 6.706671 2.570697 2.056917 46 H 4.224787 4.805544 5.411425 2.565291 5.212188 47 H 3.539779 4.577074 6.402238 3.902295 5.932063 48 H 4.648688 3.725613 4.679102 3.269161 5.180857 6 7 8 9 10 6 N 0.000000 7 N 2.259470 0.000000 8 N 4.846440 6.686071 0.000000 9 N 9.802935 12.010367 7.607123 0.000000 10 C 1.318861 1.356009 6.148343 10.858002 0.000000 11 C 2.201576 1.318233 5.760162 11.721762 2.082553 12 C 2.439447 3.586995 3.289261 9.912439 3.467111 13 C 3.200979 4.418556 2.955230 9.963651 4.225028 14 C 4.644634 5.818673 2.463618 10.008944 5.715840 15 C 5.692972 6.888737 3.133242 10.286979 6.727863 16 C 4.968991 6.462572 1.301343 8.865840 6.186641 17 C 6.456930 8.095488 2.300785 7.744527 7.710345 18 C 5.734793 7.614844 1.376319 6.844008 7.039516 19 C 8.877609 11.093237 6.465356 1.159304 9.987164 20 C 6.213871 8.285784 2.455675 5.377992 7.509283 21 C 7.218001 9.248059 3.729241 4.819450 8.471285 22 C 7.961556 10.073634 4.867504 3.501141 9.170384 23 C 7.825014 10.033682 5.070899 2.586481 9.005344 24 C 6.909495 9.155525 4.228710 3.502029 8.106392 25 C 6.045937 8.245400 2.849310 4.821109 7.314350 26 C 3.629195 4.166219 4.411449 11.314543 4.264407 27 C 4.008997 4.540280 5.169812 11.530041 4.474995 28 C 4.973353 4.961040 6.512360 12.854834 5.132604 29 C 5.561916 5.071211 7.179978 13.913851 5.583845 30 C 5.291218 4.729217 6.659085 13.743998 5.410391 31 C 4.375822 4.264117 5.336849 12.506382 4.771270 32 H 2.094348 2.144570 6.878359 10.883889 1.077380 33 H 3.224484 2.146704 6.089788 12.471511 3.140220 34 H 3.489503 5.407990 1.967748 8.146418 4.735118 35 H 5.065539 5.869396 3.315001 10.915047 6.008391 36 H 7.343867 8.952793 3.340405 7.705260 8.575857 37 H 7.610347 9.502580 4.075191 5.620117 8.843712 38 H 8.828920 10.891550 5.825504 3.482258 10.005457 39 H 7.090999 9.349622 4.862068 3.484440 8.222272 40 H 5.508308 7.693546 2.492016 5.632772 6.770645 41 H 3.959402 4.911635 4.922481 10.755568 4.542928 42 H 6.473600 5.757302 8.248484 14.921947 6.350282 43 H 6.046417 5.200355 7.413689 14.633178 6.069839 44 H 3.282800 3.900852 3.764454 10.636614 4.106718 45 H 2.614688 4.194886 2.694450 8.933160 3.811754 46 H 5.622992 7.071880 2.924845 9.531531 6.710092 47 H 6.653433 7.842042 3.442764 10.484548 7.719413 48 H 5.883731 6.795786 4.133006 11.227970 6.763990 11 12 13 14 15 11 C 0.000000 12 C 2.505881 0.000000 13 C 3.437151 1.547795 0.000000 14 C 4.696280 2.529096 1.560384 0.000000 15 C 5.865805 3.896816 2.549848 1.529030 0.000000 16 C 5.365974 2.891810 2.504064 1.499567 2.477751 17 C 7.054698 4.643716 4.772693 3.903937 4.683569 18 C 6.702843 4.263206 4.239456 3.656731 4.326383 19 C 10.731096 8.837899 8.883867 8.882125 9.191730 20 C 7.543957 5.242797 5.251283 4.912992 5.438279 21 C 8.528468 6.307831 6.508951 6.131001 6.725883 22 C 9.483064 7.379850 7.568447 7.321353 7.829764 23 C 9.564093 7.549890 7.587237 7.508768 7.868926 24 C 8.700408 6.689889 6.544695 6.558716 6.807754 25 C 7.654587 5.489610 5.290445 5.200526 5.507603 26 C 3.286637 2.527595 1.516847 2.516112 3.004621 27 C 4.015835 3.635036 2.525555 3.555379 3.569010 28 C 4.596900 4.770490 3.793345 4.696433 4.573168 29 C 4.611621 5.105943 4.334027 5.072274 5.081693 30 C 3.982539 4.384376 3.832054 4.406318 4.702714 31 C 3.267456 3.082483 2.547004 3.133529 3.708049 32 H 3.122623 4.453062 5.120746 6.636870 7.565532 33 H 1.077259 2.824824 3.697978 4.708328 5.895194 34 H 4.697055 2.633840 1.919675 2.483383 3.013641 35 H 4.636769 2.754359 2.157644 1.089692 2.154096 36 H 7.919905 5.584099 5.822492 4.936999 5.689234 37 H 8.702362 6.484888 6.814038 6.306347 7.010523 38 H 10.308170 8.251626 8.534874 8.253757 8.806197 39 H 9.005564 7.135849 6.874427 7.026125 7.143029 40 H 7.113968 4.984831 4.556896 4.566777 4.735106 41 H 4.521780 3.892955 2.721782 3.781125 3.656057 42 H 5.435009 6.152938 5.413365 6.115639 6.038076 43 H 4.440171 5.042669 4.676256 5.094737 5.453855 44 H 2.641435 1.086394 2.182806 2.664419 4.134932 45 H 3.273585 1.087388 2.157170 2.845421 4.211792 46 H 6.180438 4.173970 2.771393 2.157557 1.088311 47 H 6.752871 4.686614 3.498725 2.163812 1.088404 48 H 5.817013 4.236088 2.804838 2.165301 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424269 0.000000 18 C 2.222935 1.367346 0.000000 19 C 7.716151 6.598538 5.684705 0.000000 20 C 3.586429 2.530890 1.466091 4.218689 0.000000 21 C 4.714067 3.015651 2.496418 3.708601 1.398775 22 C 5.964580 4.392840 3.763974 2.446799 2.417117 23 C 6.305782 5.195706 4.257534 1.427177 2.791512 24 C 5.520950 4.937996 3.753347 2.446846 2.417528 25 C 4.140285 3.760872 2.478956 3.709560 1.398157 26 C 3.835192 6.191988 5.723841 10.261953 6.736643 27 C 4.828737 7.189024 6.532477 10.539464 7.366151 28 C 6.072025 8.467686 7.876903 11.882680 8.742293 29 C 6.522575 8.911070 8.508712 12.903382 9.519793 30 C 5.828376 8.133558 7.910505 12.685690 9.048027 31 C 4.499257 6.780524 6.560041 11.429272 7.715369 32 H 7.056139 8.493929 7.725414 10.095956 8.029927 33 H 5.475490 7.186216 7.019842 11.443705 8.012882 34 H 2.475456 4.219680 3.209159 7.091360 3.807440 35 H 2.117467 4.259266 4.326530 9.774673 5.691141 36 H 3.478762 1.076095 2.207161 6.598610 2.934010 37 H 4.825147 2.719414 2.721844 4.570818 2.155596 38 H 6.851602 5.051175 4.634893 2.667025 3.396707 39 H 6.157407 5.875639 4.619378 2.667689 3.397126 40 H 3.755658 4.031652 2.676548 4.580880 2.144131 41 H 4.849191 7.104813 6.271793 9.807131 6.924445 42 H 7.579821 9.970839 9.580756 13.925884 10.588306 43 H 6.473407 8.682249 8.600861 13.557834 9.809199 44 H 3.045229 4.662512 4.600051 9.537939 5.744861 45 H 2.629969 3.927750 3.453677 7.856150 4.313841 46 H 2.745071 4.783566 4.141247 8.472790 5.014806 47 H 2.699487 4.527481 4.396057 9.380693 5.560522 48 H 3.427766 5.714071 5.375305 10.150395 6.475215 21 22 23 24 25 21 C 0.000000 22 C 1.381106 0.000000 23 C 2.404355 1.398624 0.000000 24 C 2.782424 2.421216 1.397386 0.000000 25 C 2.408921 2.782358 2.404324 1.382361 0.000000 26 C 8.015891 9.054957 9.002626 7.889412 6.678465 27 C 8.708355 9.621426 9.373786 8.144784 7.052039 28 C 10.085294 11.002967 10.737539 9.490217 8.418170 29 C 10.820807 11.835312 11.697852 10.510159 9.360764 30 C 10.278940 11.387285 11.410208 10.320516 9.089082 31 C 8.922719 10.050380 10.128577 9.088456 7.829019 32 H 8.952013 9.515707 9.234668 8.341637 7.701369 33 H 8.978970 10.029734 10.217451 9.383965 8.256051 34 H 5.152293 6.030287 5.847417 4.707520 3.523229 35 H 6.801988 8.063896 8.378116 7.511910 6.140005 36 H 2.910545 4.235549 5.267133 5.288077 4.293311 37 H 1.080653 2.126188 3.378804 3.862943 3.393160 38 H 2.140307 1.080164 2.151671 3.399204 3.862503 39 H 3.862689 3.399526 2.150670 1.080276 2.141555 40 H 3.386103 3.861992 3.384217 2.136758 1.079668 41 H 8.289053 9.090368 8.710447 7.425023 6.429788 42 H 11.895438 12.901304 12.738119 11.531018 10.401269 43 H 10.988984 12.147576 12.255394 11.215736 9.954443 44 H 6.706730 7.877282 8.208548 7.448953 6.200988 45 H 5.307350 6.354082 6.569135 5.799705 4.633707 46 H 6.363951 7.339178 7.212351 6.060299 4.840663 47 H 6.750303 7.894978 8.043416 7.082206 5.781768 48 H 7.781319 8.868646 8.852551 7.735844 6.466352 26 27 28 29 30 26 C 0.000000 27 C 1.391038 0.000000 28 C 2.398456 1.382451 0.000000 29 C 2.817207 2.425113 1.382181 0.000000 30 C 2.437708 2.783549 2.376847 1.387949 0.000000 31 C 1.389939 2.373266 2.711123 2.385817 1.380357 32 H 5.146457 5.145913 5.725199 6.274851 6.269899 33 H 3.384635 4.293808 4.722117 4.435282 3.549025 34 H 3.181940 3.591269 4.972964 5.854812 5.615087 35 H 2.708952 3.937843 4.876131 4.948643 4.037535 36 H 7.234928 8.257654 9.529543 9.937767 9.111790 37 H 8.324817 9.154259 10.513465 11.134171 10.469999 38 H 10.034926 10.648227 12.030644 12.830863 12.334665 39 H 8.106894 8.180086 9.477363 10.591559 10.541925 40 H 5.851022 6.104350 7.452509 8.450391 8.274944 41 H 2.141553 1.078120 2.141834 3.396438 3.861575 42 H 3.896584 3.396273 2.140402 1.079620 2.158389 43 H 3.400836 3.862820 3.371195 2.159205 1.079842 44 H 2.897090 4.195405 5.173875 5.234566 4.261436 45 H 3.443954 4.433360 5.669079 6.124936 5.452057 46 H 3.360409 3.613064 4.718130 5.486238 5.324904 47 H 3.996270 4.612002 5.523507 5.913290 5.448176 48 H 2.664081 3.039218 3.795889 4.215362 3.950364 31 32 33 34 35 31 C 0.000000 32 H 5.728876 0.000000 33 H 2.925542 4.152316 0.000000 34 H 4.416526 5.378400 5.239241 0.000000 35 H 2.802908 7.007327 4.400784 3.492097 0.000000 36 H 7.762035 9.340451 8.021525 5.255852 5.199236 37 H 9.095775 9.397269 9.049887 5.699019 6.827720 38 H 10.983266 10.334144 10.833510 7.059814 8.936337 39 H 9.382463 8.349959 9.757408 4.968194 8.038911 40 H 7.071623 7.171164 7.728803 2.698046 5.585394 41 H 3.358214 5.068221 4.992182 3.153512 4.414143 42 H 3.376702 6.959712 5.208927 6.904045 5.946099 43 H 2.129268 6.949574 3.779225 6.532663 4.528915 44 H 2.970242 5.152682 2.544723 3.532923 2.452176 45 H 4.131252 4.678826 3.707885 2.392831 3.254953 46 H 4.353440 7.438186 6.386911 2.556662 3.053996 47 H 4.500905 8.581305 6.690774 3.842476 2.509276 48 H 3.199805 7.599538 5.770264 3.655352 2.478401 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687331 2.449913 0.000000 39 H 6.302886 4.943185 4.290745 0.000000 40 H 4.767176 4.285351 4.942148 2.466552 0.000000 41 H 8.178054 8.845895 10.140890 7.356273 5.430201 42 H 10.992955 12.212228 13.901614 11.573756 9.471932 43 H 9.607631 11.095338 13.061213 11.490981 9.186576 44 H 5.522773 6.715793 8.683806 7.988038 5.781947 45 H 4.824680 5.497192 7.203610 6.323382 4.277146 46 H 5.801174 6.804173 8.359846 6.285098 3.967833 47 H 5.430650 6.939229 8.819641 7.495741 5.128365 48 H 6.718677 8.073456 9.857798 7.989260 5.623373 41 42 43 44 45 41 H 0.000000 42 H 4.276614 0.000000 43 H 4.940923 2.517806 0.000000 44 H 4.655055 6.244037 4.713645 0.000000 45 H 4.477658 7.181827 6.118680 1.767404 0.000000 46 H 3.373708 6.438053 6.188384 4.651207 4.329853 47 H 4.722025 6.816875 6.074658 4.767956 4.905344 48 H 3.316676 5.104638 4.705937 4.427699 4.775784 46 47 48 46 H 0.000000 47 H 1.769792 0.000000 48 H 1.768671 1.767120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389847 0.0703972 0.0657272 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4813236919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4414763213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000102 -0.000168 0.000210 Rot= 1.000000 0.000007 -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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783255 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000001124 -0.000000434 2 9 0.000000191 0.000002770 0.000004588 3 9 -0.000010392 0.000001853 0.000005316 4 8 -0.000000466 0.000003091 -0.000002997 5 7 0.000002867 -0.000022497 0.000001537 6 7 0.000000906 0.000000350 -0.000000667 7 7 -0.000002090 -0.000010980 0.000001866 8 7 0.000002873 -0.000002960 0.000001212 9 7 0.000001758 -0.000006926 -0.000003901 10 6 0.000008427 0.000002713 -0.000003047 11 6 0.000007811 0.000007739 -0.000003408 12 6 0.000008227 0.000014918 0.000001705 13 6 0.000003676 -0.000016373 0.000007269 14 6 0.000006405 0.000016044 0.000004325 15 6 -0.000011279 -0.000003532 -0.000004112 16 6 -0.000012433 0.000005994 0.000002396 17 6 0.000002300 0.000003550 0.000005619 18 6 -0.000004285 0.000002431 -0.000001863 19 6 -0.000014572 -0.000003738 -0.000000426 20 6 -0.000002688 -0.000000638 -0.000002018 21 6 -0.000000161 -0.000000771 0.000005034 22 6 -0.000007782 0.000001002 0.000000958 23 6 0.000007178 -0.000006480 -0.000003571 24 6 -0.000005442 -0.000001751 -0.000005169 25 6 0.000001545 -0.000003898 -0.000003511 26 6 -0.000000362 0.000006153 -0.000001805 27 6 -0.000002701 -0.000001650 0.000002054 28 6 0.000011431 -0.000004121 -0.000016260 29 6 -0.000001786 0.000000677 0.000004836 30 6 -0.000000624 0.000003497 0.000004392 31 6 0.000005209 0.000003529 -0.000005181 32 1 0.000005682 -0.000007419 0.000000114 33 1 0.000007882 0.000004419 0.000001967 34 1 -0.000001706 0.000000268 0.000001105 35 1 0.000001361 0.000004206 -0.000000073 36 1 -0.000000445 0.000004963 0.000001834 37 1 0.000000323 0.000000555 -0.000000005 38 1 -0.000001072 -0.000001820 -0.000000263 39 1 -0.000002964 -0.000005244 -0.000003182 40 1 -0.000002399 -0.000003103 -0.000000638 41 1 -0.000002757 -0.000001026 0.000001223 42 1 0.000001147 0.000001209 -0.000000423 43 1 0.000002478 0.000003661 0.000001704 44 1 0.000003811 -0.000000165 -0.000000148 45 1 0.000000606 -0.000000682 -0.000000146 46 1 -0.000001329 0.000002999 0.000000683 47 1 -0.000001203 0.000005400 0.000001559 48 1 -0.000003879 0.000002911 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022497 RMS 0.000005298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011019 RMS 0.000002269 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.31D-08 DEPred=-1.52D-08 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.34D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00246 0.00367 0.00493 0.00793 Eigenvalues --- 0.01074 0.01212 0.01360 0.01674 0.01755 Eigenvalues --- 0.01843 0.01884 0.01945 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02219 0.02227 0.02236 Eigenvalues --- 0.02241 0.02256 0.02261 0.02266 0.02281 Eigenvalues --- 0.02296 0.02301 0.02314 0.02317 0.02353 Eigenvalues --- 0.02418 0.02480 0.02558 0.02645 0.03793 Eigenvalues --- 0.04492 0.04627 0.05014 0.05251 0.05500 Eigenvalues --- 0.05599 0.05699 0.05930 0.06224 0.06904 Eigenvalues --- 0.07375 0.08162 0.08620 0.09585 0.12754 Eigenvalues --- 0.15330 0.15695 0.15875 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16013 Eigenvalues --- 0.16022 0.16056 0.16098 0.16219 0.16861 Eigenvalues --- 0.19069 0.19490 0.21054 0.22029 0.22387 Eigenvalues --- 0.22659 0.22986 0.23463 0.23568 0.23862 Eigenvalues --- 0.24058 0.24413 0.24610 0.24990 0.24996 Eigenvalues --- 0.25028 0.25309 0.25710 0.26041 0.26438 Eigenvalues --- 0.29459 0.29860 0.30675 0.31097 0.31237 Eigenvalues --- 0.33284 0.34160 0.34744 0.34980 0.35010 Eigenvalues --- 0.35059 0.35125 0.35340 0.35833 0.35944 Eigenvalues --- 0.35952 0.35995 0.36020 0.36038 0.36148 Eigenvalues --- 0.36341 0.36433 0.36496 0.36796 0.37838 Eigenvalues --- 0.39281 0.40157 0.41322 0.42171 0.42921 Eigenvalues --- 0.43498 0.44425 0.46034 0.46120 0.46742 Eigenvalues --- 0.47076 0.47315 0.47591 0.47847 0.48269 Eigenvalues --- 0.48841 0.49171 0.50078 0.51941 0.52765 Eigenvalues --- 0.53334 0.53646 0.54594 0.56689 0.60236 Eigenvalues --- 0.64464 0.66975 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.72142668D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60487 -0.56317 -0.06750 0.02580 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028176 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 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27214 R2 3.23541 0.00000 0.00000 0.00000 0.00001 3.23542 R3 2.56269 0.00000 0.00000 0.00001 0.00001 2.56270 R4 2.53908 -0.00001 -0.00000 -0.00002 -0.00002 2.53906 R5 2.65429 -0.00000 0.00001 -0.00001 0.00000 2.65429 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54848 -0.00000 0.00001 -0.00001 0.00000 2.54849 R8 2.53768 0.00001 0.00000 0.00001 0.00001 2.53769 R9 2.72506 -0.00001 -0.00001 -0.00002 -0.00003 2.72503 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56249 -0.00000 -0.00001 -0.00000 -0.00001 2.56248 R12 2.49110 -0.00001 -0.00000 -0.00001 -0.00001 2.49108 R13 2.45918 0.00000 -0.00001 0.00001 0.00000 2.45918 R14 2.60087 -0.00000 0.00000 -0.00000 -0.00000 2.60087 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92491 -0.00000 -0.00000 -0.00000 -0.00001 2.92490 R19 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 R20 2.05487 -0.00000 -0.00000 0.00000 -0.00000 2.05487 R21 2.94870 -0.00000 -0.00002 -0.00000 -0.00003 2.94867 R22 2.86643 0.00001 0.00001 0.00001 0.00002 2.86644 R23 2.88945 0.00001 0.00002 0.00001 0.00003 2.88948 R24 2.83377 0.00000 0.00001 0.00000 0.00002 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05661 0.00000 0.00000 0.00000 0.00001 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00001 2.05678 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69697 -0.00000 -0.00000 -0.00001 -0.00001 2.69697 R33 2.64330 0.00000 0.00001 0.00000 0.00001 2.64331 R34 2.64213 0.00000 0.00001 -0.00000 0.00001 2.64214 R35 2.60991 -0.00000 -0.00001 -0.00000 -0.00001 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64302 0.00001 0.00001 0.00000 0.00001 2.64303 R38 2.04121 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00001 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00001 -0.00001 0.00000 2.62661 R45 2.61245 0.00001 0.00001 0.00001 0.00001 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00001 0.00000 -0.00000 2.61194 R48 2.62284 0.00000 0.00001 0.00000 0.00001 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60850 -0.00000 -0.00001 -0.00000 -0.00001 2.60849 R51 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00001 0.00000 1.56195 A2 1.85548 -0.00000 -0.00002 0.00000 -0.00002 1.85546 A3 1.91578 -0.00000 -0.00001 -0.00000 -0.00001 1.91577 A4 2.12676 0.00000 0.00001 0.00000 0.00001 2.12677 A5 2.23803 -0.00000 -0.00000 0.00000 -0.00000 2.23802 A6 1.78446 0.00000 0.00001 0.00000 0.00001 1.78447 A7 1.78517 0.00000 0.00001 0.00000 0.00001 1.78518 A8 1.95832 -0.00000 0.00001 -0.00000 0.00000 1.95833 A9 2.01190 -0.00000 -0.00001 -0.00000 -0.00001 2.01189 A10 2.12111 -0.00000 0.00000 -0.00001 -0.00001 2.12110 A11 2.15015 0.00000 0.00001 0.00001 0.00002 2.15017 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13871 0.00000 0.00002 0.00001 0.00004 2.13875 A14 2.21695 -0.00000 -0.00002 -0.00001 -0.00003 2.21692 A15 1.97179 -0.00001 -0.00000 -0.00002 -0.00002 1.97177 A16 1.87868 0.00000 0.00001 0.00001 0.00002 1.87870 A17 1.88493 0.00000 -0.00000 0.00002 0.00002 1.88494 A18 1.93207 -0.00000 0.00000 -0.00001 -0.00001 1.93206 A19 1.89594 0.00000 -0.00001 -0.00000 -0.00001 1.89593 A20 1.89876 -0.00000 0.00001 0.00000 0.00001 1.89877 A21 1.91423 -0.00000 -0.00002 0.00000 -0.00001 1.91422 A22 1.92781 0.00000 0.00001 0.00003 0.00004 1.92785 A23 1.86693 0.00000 -0.00003 0.00002 -0.00000 1.86693 A24 1.90093 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93949 -0.00000 0.00002 -0.00004 -0.00002 1.93946 A26 1.91451 -0.00000 0.00001 -0.00001 -0.00001 1.91450 A27 1.94157 -0.00000 0.00000 -0.00000 0.00000 1.94157 A28 1.91674 0.00001 0.00004 0.00001 0.00006 1.91679 A29 1.87950 -0.00000 0.00000 0.00000 0.00000 1.87950 A30 1.91620 -0.00000 -0.00003 -0.00001 -0.00005 1.91615 A31 1.91190 0.00000 -0.00000 -0.00001 -0.00001 1.91189 A32 1.89709 -0.00000 -0.00001 0.00001 0.00000 1.89709 A33 1.91808 -0.00000 -0.00002 -0.00001 -0.00004 1.91804 A34 1.92663 0.00000 0.00001 0.00000 0.00001 1.92664 A35 1.92858 0.00000 0.00002 -0.00000 0.00002 1.92860 A36 1.89877 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-3.14088 D97 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D98 -3.13376 0.00000 0.00000 -0.00000 0.00000 -3.13376 D99 3.13999 0.00000 0.00000 0.00000 0.00001 3.14000 D100 0.00533 0.00000 0.00000 0.00000 0.00001 0.00534 D101 3.13376 -0.00000 -0.00001 -0.00001 -0.00002 3.13374 D102 -0.01002 -0.00000 -0.00002 -0.00001 -0.00003 -0.01005 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13760 -0.00000 -0.00001 -0.00001 -0.00001 3.13758 D105 0.02899 -0.00000 0.00002 -0.00004 -0.00002 0.02897 D106 -3.13397 -0.00000 0.00000 0.00000 0.00000 -3.13397 D107 -3.11874 -0.00000 0.00001 -0.00004 -0.00003 -3.11878 D108 0.00148 -0.00000 -0.00001 0.00000 -0.00001 0.00147 D109 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14157 D110 -0.00118 0.00000 0.00001 0.00000 0.00001 -0.00117 D111 0.00222 0.00000 0.00001 0.00000 0.00002 0.00224 D112 -3.14057 0.00000 0.00002 0.00001 0.00003 -3.14054 D113 -3.13829 -0.00000 -0.00001 0.00000 -0.00001 -3.13829 D114 -0.00147 -0.00000 -0.00000 -0.00000 -0.00001 -0.00148 D115 0.00450 -0.00000 -0.00001 -0.00000 -0.00001 0.00449 D116 3.14132 -0.00000 -0.00001 -0.00000 -0.00001 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D118 3.13375 0.00000 0.00000 0.00001 0.00001 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00300 0.00000 0.00000 0.00001 0.00001 -0.00299 D121 3.12226 0.00000 -0.00001 0.00004 0.00003 3.12229 D122 0.00184 0.00000 0.00001 0.00000 0.00001 0.00186 D123 -0.01628 0.00000 -0.00001 0.00003 0.00002 -0.01626 D124 -3.13670 0.00000 0.00001 -0.00001 0.00000 -3.13670 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001261 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-5.327800D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902041 8.102192 6.705102 2 9 0 -1.702660 11.028446 3.033219 3 9 0 2.318817 9.176416 -0.076742 4 8 0 1.178265 8.316479 4.488223 5 7 0 1.080172 11.285359 4.982222 6 7 0 2.363670 11.070222 5.335878 7 7 0 2.163558 13.021206 4.213929 8 7 0 -0.479555 7.325937 6.511590 9 7 0 3.574703 4.013482 12.030531 10 6 0 2.969223 12.138345 4.854402 11 6 0 0.982026 12.444959 4.312114 12 6 0 0.046627 10.313286 5.239693 13 6 0 0.063638 9.133644 4.237787 14 6 0 -1.257084 8.317654 4.394666 15 6 0 -1.259637 7.087697 3.486274 16 6 0 -1.426538 7.894078 5.823160 17 6 0 -2.170175 7.374933 8.071406 18 6 0 -0.876671 7.028174 7.795291 19 6 0 2.819512 4.524376 11.314527 20 6 0 0.069492 6.386081 8.712849 21 6 0 -0.207115 6.275975 10.079578 22 6 0 0.688154 5.664695 10.935307 23 6 0 1.889339 5.153258 10.433557 24 6 0 2.179081 5.260943 9.070786 25 6 0 1.273977 5.871952 8.223219 26 6 0 0.190913 9.630639 2.810324 27 6 0 1.220282 9.175196 1.993040 28 6 0 1.315224 9.632039 0.691705 29 6 0 0.419211 10.535673 0.152239 30 6 0 -0.609771 11.000285 0.959545 31 6 0 -0.701881 10.541711 2.258235 32 1 0 4.029107 12.288217 4.976597 33 1 0 0.044569 12.819243 3.935859 34 1 0 0.998515 7.859080 5.327094 35 1 0 -2.084954 8.972466 4.123962 36 1 0 -2.727125 7.231929 8.980987 37 1 0 -1.123434 6.681980 10.483716 38 1 0 0.467993 5.586113 11.989874 39 1 0 3.106891 4.864947 8.684318 40 1 0 1.491734 5.950209 7.168639 41 1 0 1.938764 8.470532 2.379787 42 1 0 0.529008 10.867666 -0.869186 43 1 0 -1.335874 11.712330 0.596468 44 1 0 -0.907873 10.831084 5.207047 45 1 0 0.197581 9.919840 6.242102 46 1 0 -0.407915 6.452160 3.720989 47 1 0 -2.174104 6.514441 3.626776 48 1 0 -1.194997 7.385443 2.441269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846050 0.000000 3 F 8.625817 5.410559 0.000000 4 O 4.648588 4.215629 4.783226 0.000000 5 N 5.381346 3.407165 5.619163 3.011296 0.000000 6 N 6.197716 4.673224 5.734542 3.115575 1.348600 7 N 7.487519 4.506974 5.763365 4.814613 2.185672 8 N 2.551168 5.225286 7.393326 2.797062 4.522028 9 N 9.328770 12.570278 13.221921 9.008058 10.429839 10 C 7.361206 5.135667 5.788975 4.236541 2.076640 11 C 6.298571 3.293876 5.633155 4.136891 1.342888 12 C 3.966233 2.905165 5.892351 2.415068 1.442024 13 C 3.993342 2.856758 4.868554 1.404589 2.493472 14 C 2.844366 3.066018 5.789475 2.437145 3.822991 15 C 3.753337 3.991369 5.464720 2.908121 5.033183 16 C 1.731543 4.205268 7.104992 2.957276 4.300182 17 C 1.712110 6.240997 9.475689 4.993771 5.949726 18 C 2.538533 6.273896 8.763275 4.101121 5.465000 19 C 8.172132 11.460063 12.314755 7.979484 9.425194 20 C 3.975688 7.546541 9.492226 4.775279 6.240351 21 C 4.688794 8.629821 10.860190 6.111153 7.261823 22 C 6.060159 9.845243 11.672894 6.988352 8.196631 23 C 6.749438 10.108674 11.262178 6.771898 8.244663 24 C 6.283865 9.207835 9.951267 5.598019 7.363256 25 C 4.971698 7.898474 8.994472 4.464871 6.312416 26 C 5.203058 2.364142 3.615168 2.348877 2.871588 27 C 6.352040 3.613876 2.343241 2.639147 3.661643 28 C 7.502446 4.066973 1.343614 4.020323 4.604047 29 C 7.739028 3.611815 2.347022 4.929680 4.932305 30 C 6.831169 2.344210 3.602363 4.780320 4.372540 31 C 5.528705 1.356123 4.054720 3.668712 3.338987 32 H 8.279574 6.181982 6.176134 4.913300 3.114799 33 H 6.213033 2.659797 5.877360 4.676030 2.126064 34 H 4.143953 4.754271 5.716644 0.972229 3.444560 35 H 2.843816 2.358585 6.089393 3.348373 4.012993 36 H 2.442869 7.130148 10.549171 6.050888 6.849520 37 H 4.411164 8.645066 11.383961 6.626866 7.504227 38 H 6.754006 10.702915 12.724741 8.014621 9.053362 39 H 7.106639 9.646524 9.796224 5.765404 7.683410 40 H 4.914382 7.286586 7.974209 3.589168 5.780452 41 H 6.502108 4.497762 2.584037 2.246685 3.928498 42 H 8.762977 4.498328 2.586834 5.969247 5.892132 43 H 7.266456 2.557339 4.498982 5.744428 5.025378 44 H 3.696988 2.322965 6.408423 3.345432 2.051642 45 H 3.622964 3.890611 6.706721 2.570720 2.056917 46 H 4.224713 4.805391 5.411044 2.565209 5.211998 47 H 3.539342 4.577206 6.402225 3.902282 5.932049 48 H 4.648441 3.725533 4.679193 3.269437 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846225 6.685909 0.000000 9 N 9.802170 12.009566 7.607107 0.000000 10 C 1.318863 1.356004 6.148138 10.857109 0.000000 11 C 2.201576 1.318225 5.760061 11.721166 2.082556 12 C 2.439445 3.586979 3.289201 9.912131 3.467110 13 C 3.200982 4.418527 2.955172 9.963457 4.225029 14 C 4.644606 5.818664 2.463619 10.008920 5.715829 15 C 5.692968 6.888706 3.133340 10.287175 6.727858 16 C 4.969005 6.462651 1.301344 8.865827 6.186680 17 C 6.457090 8.095787 2.300787 7.744523 7.710552 18 C 5.734690 7.614827 1.376319 6.844001 7.039430 19 C 8.876944 11.092560 6.465354 1.159304 9.986398 20 C 6.213563 8.285547 2.455672 5.377987 7.508968 21 C 7.217785 9.247922 3.729234 4.819464 8.471066 22 C 7.961198 10.073331 4.867499 3.501169 9.169996 23 C 7.824435 10.033124 5.070900 2.586477 9.004696 24 C 6.908786 9.154834 4.228715 3.502001 8.105607 25 C 6.045343 8.244853 2.849320 4.821086 7.313717 26 C 3.629283 4.166219 4.411411 11.314358 4.264487 27 C 4.009118 4.540255 5.169767 11.529866 4.475092 28 C 4.973525 4.961067 6.512326 12.854664 5.132770 29 C 5.562084 5.071287 7.179939 13.913660 5.584036 30 C 5.291364 4.729323 6.659053 13.743797 5.410572 31 C 4.375936 4.264198 5.336821 12.506187 4.771408 32 H 2.094344 2.144577 6.878114 10.882816 1.077380 33 H 3.224494 2.146678 6.089786 12.471045 3.140214 34 H 3.489292 5.407774 1.967730 8.146252 4.734896 35 H 5.065528 5.869434 3.314985 10.914993 6.008414 36 H 7.344079 8.953175 3.340409 7.705267 8.576129 37 H 7.610308 9.502649 4.075175 5.620143 8.843694 38 H 8.828629 10.891321 5.825498 3.482308 10.005141 39 H 7.090124 9.348733 4.862080 3.484391 8.221285 40 H 5.507614 7.692896 2.492052 5.632732 6.769910 41 H 3.959470 4.911542 4.922414 10.755391 4.542952 42 H 6.473781 5.757391 8.248447 14.921755 6.350491 43 H 6.046564 5.200501 7.413662 14.632970 6.070038 44 H 3.282800 3.900847 3.764484 10.636405 4.106721 45 H 2.614681 4.194880 2.694340 8.932856 3.811754 46 H 5.622814 7.071622 2.925076 9.531887 6.709872 47 H 6.653387 7.842070 3.442699 10.484592 7.719402 48 H 5.883916 6.795884 4.133148 11.228272 6.764171 11 12 13 14 15 11 C 0.000000 12 C 2.505874 0.000000 13 C 3.437117 1.547792 0.000000 14 C 4.696283 2.529086 1.560370 0.000000 15 C 5.865775 3.896823 2.549848 1.529045 0.000000 16 C 5.366094 2.891923 2.504108 1.499575 2.477729 17 C 7.055055 4.643999 4.772799 3.903956 4.683483 18 C 6.702898 4.263277 4.239460 3.656737 4.326411 19 C 10.730600 8.837646 8.883718 8.882121 9.191932 20 C 7.543819 5.242736 5.251221 4.912991 5.438376 21 C 8.528427 6.307833 6.508924 6.130996 6.725946 22 C 9.482881 7.379768 7.568381 7.321347 7.829873 23 C 9.563691 7.549683 7.587109 7.508767 7.869107 24 C 8.699884 6.689605 6.544523 6.558720 6.807979 25 C 7.654175 5.489378 5.290295 5.200533 5.507802 26 C 3.286583 2.527580 1.516857 2.516101 3.004589 27 C 4.015747 3.635034 2.525558 3.555352 3.568949 28 C 4.596836 4.770495 3.793358 4.696413 4.573095 29 C 4.611583 5.105924 4.334031 5.072254 5.081620 30 C 3.982539 4.384346 3.832063 4.406312 4.702662 31 C 3.267463 3.082456 2.547018 3.133531 3.708016 32 H 3.122628 4.453057 5.120754 6.636853 7.565532 33 H 1.077257 2.824855 3.697995 4.708408 5.895227 34 H 4.696887 2.633792 1.919661 2.483433 3.013785 35 H 4.636807 2.754323 2.157633 1.089692 2.154100 36 H 7.920345 5.584420 5.822613 4.937019 5.689129 37 H 8.702503 6.484999 6.814061 6.306332 7.010517 38 H 10.308055 8.251586 8.534830 8.253750 8.806286 39 H 9.004876 7.135479 6.874212 7.026135 7.143308 40 H 7.113460 4.984537 4.556710 4.566806 4.735370 41 H 4.521648 3.892940 2.721760 3.781078 3.655997 42 H 5.434974 6.152920 5.413370 6.115621 6.038000 43 H 4.440206 5.042635 4.676266 5.094737 5.453808 44 H 2.641442 1.086393 2.182797 2.664440 4.134942 45 H 3.273597 1.087388 2.157157 2.845359 4.211782 46 H 6.180210 4.173891 2.771244 2.157544 1.088315 47 H 6.752917 4.686616 3.498721 2.163830 1.088399 48 H 5.817060 4.236162 2.804968 2.165325 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424276 0.000000 18 C 2.222936 1.367345 0.000000 19 C 7.716149 6.598522 5.684699 0.000000 20 C 3.586428 2.530886 1.466090 4.218683 0.000000 21 C 4.714058 3.015637 2.496412 3.708594 1.398779 22 C 5.964572 4.392822 3.763968 2.446798 2.417118 23 C 6.305783 5.195695 4.257531 1.427173 2.791511 24 C 5.520957 4.937990 3.753347 2.446847 2.417524 25 C 4.140297 3.760875 2.478963 3.709559 1.398160 26 C 3.835228 6.192086 5.723850 10.261819 6.736595 27 C 4.828741 7.189066 6.532460 10.539345 7.366093 28 C 6.072034 8.467733 7.876893 11.882569 8.742245 29 C 6.522589 8.911139 8.508708 12.903248 9.519741 30 C 5.828412 8.133671 7.910520 12.685545 9.047984 31 C 4.499309 6.780658 6.560067 11.429128 7.715330 32 H 7.056146 8.494074 7.725267 10.095034 8.029530 33 H 5.475702 7.186678 7.019998 11.443333 8.012854 34 H 2.475518 4.219743 3.209162 7.091236 3.807380 35 H 2.117476 4.259306 4.326532 9.774637 5.691126 36 H 3.478770 1.076096 2.207163 6.598593 2.934011 37 H 4.825126 2.719392 2.721832 4.570813 2.155597 38 H 6.851592 5.051158 4.634888 2.667025 3.396710 39 H 6.157422 5.875637 4.619382 2.667691 3.397125 40 H 3.755696 4.031675 2.676573 4.580872 2.144142 41 H 4.849162 7.104804 6.271743 9.807010 6.924362 42 H 7.579833 9.970904 9.580751 13.925753 10.588255 43 H 6.473452 8.682382 8.600886 13.557681 9.809161 44 H 3.045425 4.662932 4.600229 9.537781 5.744906 45 H 2.630017 3.927998 3.453715 7.855893 4.313752 46 H 2.745149 4.783638 4.141432 8.473161 5.015072 47 H 2.699325 4.527162 4.395882 9.380729 5.560427 48 H 3.427756 5.713976 5.375363 10.150699 6.475367 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398630 0.000000 24 C 2.782424 2.421222 1.397388 0.000000 25 C 2.408929 2.782367 2.404327 1.382358 0.000000 26 C 8.015875 9.054905 9.002515 7.889261 6.678337 27 C 8.708332 9.621378 9.373684 8.144640 7.051910 28 C 10.085278 11.002927 10.737447 9.490085 8.418055 29 C 10.820784 11.835257 11.697743 10.510014 9.360643 30 C 10.278922 11.387228 11.410092 10.320367 9.088964 31 C 8.922707 10.050326 10.128462 9.088306 7.828901 32 H 8.951706 9.515211 9.233887 8.340717 7.700633 33 H 8.979030 10.029657 10.217171 9.383577 8.255771 34 H 5.152268 6.030232 5.847307 4.707364 3.523080 35 H 6.801963 8.063864 8.378087 7.511888 6.139993 36 H 2.910532 4.235530 5.267122 5.288072 4.293317 37 H 1.080652 2.126184 3.378803 3.862943 3.393166 38 H 2.140306 1.080166 2.151676 3.399211 3.862513 39 H 3.862692 3.399535 2.150673 1.080278 2.141552 40 H 3.386116 3.862000 3.384216 2.136749 1.079667 41 H 8.289008 9.090306 8.710337 7.424869 6.429639 42 H 11.895416 12.901251 12.738012 11.530877 10.401152 43 H 10.988968 12.147517 12.255275 11.215586 9.954329 44 H 6.706835 7.877299 8.208441 7.448774 6.200867 45 H 5.307330 6.353983 6.568915 5.799407 4.633449 46 H 6.364198 7.339472 7.212703 6.060682 4.841020 47 H 6.750153 7.894885 8.043424 7.082282 5.781812 48 H 7.781426 8.868817 8.852822 7.736175 6.466640 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398462 1.382458 0.000000 29 C 2.817201 2.425111 1.382179 0.000000 30 C 2.437706 2.783552 2.376856 1.387953 0.000000 31 C 1.389941 2.373268 2.711131 2.385813 1.380352 32 H 5.146571 5.146068 5.725447 6.275125 6.270141 33 H 3.384589 4.293708 4.722009 4.435181 3.548974 34 H 3.181946 3.591276 4.972979 5.854817 5.615091 35 H 2.708950 3.937831 4.876129 4.948641 4.037543 36 H 7.235043 8.257706 9.529602 9.937855 9.111928 37 H 8.324845 9.154273 10.513486 11.134187 10.470026 38 H 10.034894 10.648199 12.030625 12.830827 12.334626 39 H 8.106698 8.179899 9.477188 10.591371 10.541730 40 H 5.850863 6.104183 7.452361 8.450246 8.274807 41 H 2.141540 1.078119 2.141850 3.396442 3.861576 42 H 3.896580 3.396270 2.140395 1.079621 2.158393 43 H 3.400835 3.862823 3.371203 2.159210 1.079842 44 H 2.897013 4.195337 5.173798 5.234454 4.261311 45 H 3.443949 4.433390 5.669115 6.124933 5.452026 46 H 3.360154 3.612721 4.717775 5.485909 5.324638 47 H 3.996322 4.612002 5.523537 5.913375 5.448308 48 H 2.664179 3.039357 3.795968 4.215362 3.950326 31 32 33 34 35 31 C 0.000000 32 H 5.729051 0.000000 33 H 2.925537 4.152309 0.000000 34 H 4.416532 5.378159 5.239157 0.000000 35 H 2.802919 7.007349 4.400903 3.492125 0.000000 36 H 7.762195 9.340656 8.022074 5.255915 5.199283 37 H 9.095811 9.397177 9.050119 5.699033 6.827688 38 H 10.983230 10.333721 10.833495 7.059778 8.936302 39 H 9.382267 8.348809 9.756869 4.968000 8.038894 40 H 7.071485 7.170331 7.728439 2.697839 5.585408 41 H 3.358208 5.068300 4.992056 3.153500 4.414113 42 H 3.376698 6.960017 5.208819 6.904051 5.946100 43 H 2.129264 6.949835 3.779208 6.532667 4.528928 44 H 2.970129 5.152681 2.544767 3.532922 2.452154 45 H 4.131217 4.678814 3.707925 2.392795 3.254843 46 H 4.353216 7.437962 6.386756 2.556764 3.053979 47 H 4.501027 8.581278 6.690932 3.842479 2.509388 48 H 3.199795 7.599759 5.770312 3.655655 2.478330 36 37 38 39 40 36 H 0.000000 37 H 2.265493 0.000000 38 H 4.687311 2.449914 0.000000 39 H 6.302885 4.943187 4.290753 0.000000 40 H 4.767198 4.285363 4.942157 2.466538 0.000000 41 H 8.178050 8.845883 10.140848 7.356077 5.430006 42 H 10.993038 12.212244 13.901580 11.573571 9.471792 43 H 9.607795 11.095370 13.061170 11.490785 9.186448 44 H 5.523243 6.716008 8.683862 7.987774 5.781772 45 H 4.824962 5.497282 7.203554 6.323009 4.276829 46 H 5.801237 6.804356 8.360126 6.285518 3.968237 47 H 5.430304 6.938992 8.819517 7.495897 5.128500 48 H 6.718549 8.073471 9.857940 7.989668 5.623739 41 42 43 44 45 41 H 0.000000 42 H 4.276621 0.000000 43 H 4.940925 2.517813 0.000000 44 H 4.654992 6.243923 4.713515 0.000000 45 H 4.477688 7.181827 6.118635 1.767408 0.000000 46 H 3.373359 6.437719 6.188144 4.651161 4.329831 47 H 4.721965 6.816968 6.074821 4.768019 4.905259 48 H 3.316874 5.104623 4.705857 4.427687 4.775853 46 47 48 46 H 0.000000 47 H 1.769796 0.000000 48 H 1.768672 1.767123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389735 0.0704007 0.0657273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4811284983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4412812547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000280 -0.000130 0.000096 Rot= 1.000000 0.000003 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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783255 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001292 0.000005384 0.000001270 2 9 0.000002538 0.000003710 0.000001385 3 9 -0.000005444 -0.000000245 0.000001821 4 8 -0.000005833 0.000000125 -0.000002414 5 7 0.000007140 -0.000008132 -0.000000796 6 7 0.000001015 -0.000000948 -0.000000331 7 7 0.000003614 -0.000002920 -0.000001629 8 7 0.000003365 0.000000658 0.000003027 9 7 -0.000000911 -0.000008088 -0.000002032 10 6 0.000005861 -0.000003963 -0.000000178 11 6 0.000006727 0.000004973 0.000003406 12 6 0.000004412 0.000005682 0.000003038 13 6 0.000005838 -0.000007485 0.000003797 14 6 -0.000001680 0.000002753 0.000001788 15 6 -0.000003656 0.000000776 -0.000002825 16 6 -0.000005539 0.000006031 -0.000000625 17 6 0.000000891 0.000002029 0.000001887 18 6 -0.000002539 0.000001577 -0.000000950 19 6 -0.000007538 -0.000002719 -0.000003133 20 6 -0.000001497 -0.000000606 -0.000000466 21 6 -0.000000983 0.000000019 0.000000796 22 6 -0.000002388 -0.000001754 0.000000897 23 6 0.000000208 -0.000004848 -0.000002902 24 6 -0.000002286 -0.000004039 -0.000001855 25 6 -0.000002471 -0.000002325 -0.000001588 26 6 -0.000001490 0.000002640 -0.000000881 27 6 -0.000002555 0.000000730 -0.000000978 28 6 0.000005522 -0.000003069 -0.000005327 29 6 -0.000002240 0.000002068 0.000003182 30 6 0.000001076 0.000003194 0.000000418 31 6 0.000002256 0.000000584 0.000000560 32 1 0.000005488 -0.000006512 -0.000001202 33 1 0.000005148 -0.000000156 0.000000333 34 1 -0.000001302 -0.000000038 0.000000396 35 1 0.000001369 0.000004539 0.000000784 36 1 -0.000000679 0.000003732 0.000000793 37 1 0.000000027 0.000000807 -0.000000132 38 1 -0.000000914 -0.000001858 -0.000001131 39 1 -0.000004126 -0.000005103 -0.000002423 40 1 -0.000003227 -0.000002429 -0.000001158 41 1 -0.000001849 -0.000002149 -0.000000479 42 1 0.000000373 0.000001363 -0.000000059 43 1 0.000002717 0.000003685 0.000001444 44 1 0.000004577 0.000000920 0.000001502 45 1 0.000001040 0.000001133 0.000000994 46 1 -0.000003734 0.000001906 0.000000043 47 1 -0.000003629 0.000004734 0.000001151 48 1 -0.000003984 0.000003635 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008132 RMS 0.000003142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005530 RMS 0.000001025 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.64D-09 DEPred=-5.33D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.24D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00242 0.00351 0.00501 0.00788 Eigenvalues --- 0.01069 0.01202 0.01354 0.01673 0.01739 Eigenvalues --- 0.01843 0.01898 0.01938 0.02112 0.02122 Eigenvalues --- 0.02183 0.02191 0.02224 0.02228 0.02238 Eigenvalues --- 0.02243 0.02256 0.02262 0.02266 0.02281 Eigenvalues --- 0.02297 0.02304 0.02314 0.02318 0.02365 Eigenvalues --- 0.02455 0.02499 0.02592 0.02801 0.03809 Eigenvalues --- 0.04578 0.04697 0.04988 0.05299 0.05508 Eigenvalues --- 0.05628 0.05699 0.05954 0.06351 0.07081 Eigenvalues --- 0.07386 0.08183 0.08220 0.09627 0.12755 Eigenvalues --- 0.15330 0.15677 0.15867 0.15976 0.15983 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16029 0.16086 0.16158 0.16289 0.16951 Eigenvalues --- 0.19135 0.19454 0.20799 0.22023 0.22304 Eigenvalues --- 0.22657 0.22988 0.23151 0.23573 0.23881 Eigenvalues --- 0.24002 0.24432 0.24618 0.24992 0.25001 Eigenvalues --- 0.25034 0.25350 0.25735 0.25970 0.26574 Eigenvalues --- 0.29318 0.29855 0.30709 0.31111 0.31253 Eigenvalues --- 0.33420 0.34123 0.34649 0.34922 0.35007 Eigenvalues --- 0.35045 0.35124 0.35322 0.35832 0.35940 Eigenvalues --- 0.35955 0.35996 0.36023 0.36030 0.36159 Eigenvalues --- 0.36346 0.36447 0.36506 0.36764 0.37980 Eigenvalues --- 0.39033 0.40282 0.41307 0.42173 0.42922 Eigenvalues --- 0.43415 0.44247 0.46033 0.46113 0.46730 Eigenvalues --- 0.47216 0.47437 0.47685 0.47852 0.48321 Eigenvalues --- 0.48846 0.49412 0.50029 0.52176 0.53066 Eigenvalues --- 0.53393 0.53641 0.54564 0.56323 0.60172 Eigenvalues --- 0.64665 0.66944 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.06807783D-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: 1.20509 -0.20509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00001 -0.00001 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53906 -0.00000 -0.00000 -0.00001 -0.00001 2.53905 R5 2.65429 -0.00001 0.00000 -0.00001 -0.00001 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54849 -0.00000 0.00000 -0.00001 -0.00001 2.54848 R8 2.53769 0.00000 0.00000 0.00000 0.00001 2.53770 R9 2.72503 -0.00000 -0.00001 -0.00001 -0.00001 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00001 2.49108 R13 2.45918 0.00000 0.00000 0.00001 0.00001 2.45919 R14 2.60087 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92490 0.00000 -0.00000 0.00001 0.00001 2.92492 R19 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 -0.00001 -0.00001 -0.00001 2.94866 R22 2.86644 0.00000 0.00000 0.00001 0.00002 2.86646 R23 2.88948 0.00000 0.00001 0.00001 0.00001 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58391 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69697 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62661 -0.00000 0.00000 -0.00000 0.00000 2.62661 R45 2.61247 0.00000 0.00000 0.00000 0.00001 2.61247 R46 2.03735 0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 -0.00000 0.00000 -0.00000 2.60848 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85546 -0.00000 -0.00000 -0.00000 -0.00001 1.85545 A3 1.91577 0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12677 0.00000 0.00000 0.00001 0.00002 2.12679 A5 2.23802 -0.00000 -0.00000 -0.00001 -0.00001 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95833 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01189 0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00001 2.12109 A11 2.15017 0.00000 0.00000 0.00000 0.00001 2.15018 A12 1.92744 0.00000 -0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00001 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00001 0.00000 -0.00000 2.21691 A15 1.97177 0.00000 -0.00000 0.00001 0.00000 1.97177 A16 1.87870 -0.00000 0.00000 -0.00001 -0.00001 1.87869 A17 1.88494 0.00000 0.00000 0.00001 0.00002 1.88496 A18 1.93206 -0.00000 -0.00000 -0.00001 -0.00001 1.93205 A19 1.89593 0.00000 -0.00000 0.00001 0.00000 1.89593 A20 1.89877 -0.00000 0.00000 -0.00001 -0.00001 1.89876 A21 1.91422 0.00000 -0.00000 0.00001 0.00001 1.91422 A22 1.92785 -0.00000 0.00001 -0.00000 0.00001 1.92786 A23 1.86693 0.00000 -0.00000 0.00001 0.00001 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93946 -0.00000 -0.00001 0.00000 -0.00000 1.93946 A26 1.91450 -0.00000 -0.00000 -0.00001 -0.00001 1.91449 A27 1.94157 -0.00000 0.00000 -0.00001 -0.00001 1.94157 A28 1.91679 0.00000 0.00001 -0.00000 0.00001 1.91680 A29 1.87950 -0.00000 0.00000 -0.00001 -0.00001 1.87949 A30 1.91615 0.00000 -0.00001 0.00001 0.00000 1.91615 A31 1.91189 -0.00000 -0.00000 -0.00000 -0.00001 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00001 1.89709 A33 1.91804 -0.00000 -0.00001 -0.00000 -0.00001 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92860 -0.00000 0.00000 -0.00000 0.00000 1.92860 A36 1.89877 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89685 0.00000 -0.00000 0.00000 0.00000 1.89685 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89431 A39 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15022 -0.00000 0.00000 0.00001 0.00001 2.15022 A41 2.14722 0.00000 -0.00000 -0.00001 -0.00001 2.14721 A42 1.92939 0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10569 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24798 0.00000 0.00000 0.00000 0.00001 2.24799 A45 1.98934 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08550 0.00000 -0.00000 -0.00000 -0.00000 2.08550 A47 2.20831 -0.00000 -0.00000 -0.00000 -0.00000 2.20831 A48 2.11574 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A53 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 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2.07451 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13995 -0.00000 -0.00000 -0.00001 -0.00001 2.13994 A75 2.06284 0.00000 0.00000 0.00000 0.00001 2.06285 A76 2.09946 -0.00000 -0.00000 -0.00000 -0.00001 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14113 0.00000 0.00001 0.00001 0.00002 3.14115 A85 3.14176 0.00000 -0.00001 0.00001 0.00000 3.14176 D1 0.00043 -0.00000 0.00001 -0.00005 -0.00004 0.00040 D2 3.13323 -0.00000 -0.00000 -0.00006 -0.00006 3.13317 D3 0.00536 0.00000 -0.00001 0.00004 0.00003 0.00538 D4 -3.12021 0.00000 -0.00001 0.00004 0.00003 -3.12018 D5 1.23646 -0.00000 -0.00001 -0.00001 -0.00001 1.23644 D6 -0.85892 -0.00000 -0.00001 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-1.265698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902029 8.102200 6.705141 2 9 0 -1.702607 11.028458 3.033203 3 9 0 2.318854 9.176309 -0.076708 4 8 0 1.178294 8.316494 4.488285 5 7 0 1.080162 11.285453 4.982152 6 7 0 2.363694 11.070406 5.335724 7 7 0 2.163382 13.021360 4.213759 8 7 0 -0.479525 7.325998 6.511648 9 7 0 3.574652 4.013317 12.030500 10 6 0 2.969150 12.138552 4.854175 11 6 0 0.981889 12.445063 4.312072 12 6 0 0.046684 10.313340 5.239713 13 6 0 0.063685 9.133666 4.237833 14 6 0 -1.257048 8.317709 4.394720 15 6 0 -1.259629 7.087754 3.486316 16 6 0 -1.426514 7.894132 5.823214 17 6 0 -2.170187 7.374878 8.071425 18 6 0 -0.876669 7.028165 7.795324 19 6 0 2.819459 4.524242 11.314520 20 6 0 0.069481 6.386038 8.712871 21 6 0 -0.207117 6.275944 10.079603 22 6 0 0.688137 5.664631 10.935323 23 6 0 1.889301 5.153154 10.433559 24 6 0 2.179034 5.260825 9.070784 25 6 0 1.273943 5.871864 8.223225 26 6 0 0.190959 9.630631 2.810350 27 6 0 1.220320 9.175155 1.993075 28 6 0 1.315273 9.631961 0.691725 29 6 0 0.419270 10.535598 0.152244 30 6 0 -0.609711 11.000238 0.959536 31 6 0 -0.701830 10.541691 2.258233 32 1 0 4.029038 12.288473 4.976275 33 1 0 0.044380 12.819296 3.935895 34 1 0 0.998535 7.859129 5.327174 35 1 0 -2.084900 8.972541 4.124011 36 1 0 -2.727161 7.231809 8.980982 37 1 0 -1.123419 6.681984 10.483745 38 1 0 0.467984 5.586057 11.989893 39 1 0 3.106826 4.864795 8.684307 40 1 0 1.491690 5.950109 7.168642 41 1 0 1.938791 8.470495 2.379848 42 1 0 0.529074 10.867568 -0.869188 43 1 0 -1.335803 11.712283 0.596438 44 1 0 -0.907840 10.831092 5.207099 45 1 0 0.197696 9.919930 6.242128 46 1 0 -0.407850 6.452264 3.720954 47 1 0 -2.174053 6.514452 3.626901 48 1 0 -1.195100 7.385510 2.441306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846104 0.000000 3 F 8.625821 5.410559 0.000000 4 O 4.648592 4.215639 4.783232 0.000000 5 N 5.381415 3.407089 5.619155 3.011354 0.000000 6 N 6.197853 4.673133 5.734460 3.115663 1.348597 7 N 7.487556 4.506799 5.763392 4.814720 2.185673 8 N 2.551167 5.225296 7.393308 2.797043 4.522086 9 N 9.328763 12.570323 13.221875 9.008045 10.430036 10 C 7.361314 5.135520 5.788901 4.236646 2.076640 11 C 6.298575 3.293751 5.633259 4.136992 1.342893 12 C 3.966299 2.905185 5.892361 2.415074 1.442018 13 C 3.993368 2.856775 4.868559 1.404582 2.493476 14 C 2.844372 3.066009 5.789467 2.437139 3.822974 15 C 3.753320 3.991327 5.464681 2.908129 5.033173 16 C 1.731540 4.205281 7.104986 2.957271 4.300217 17 C 1.712111 6.241071 9.475690 4.993782 5.949871 18 C 2.538530 6.273940 8.763262 4.101119 5.465128 19 C 8.172123 11.460110 12.314723 7.979479 9.425392 20 C 3.975685 7.546589 9.492206 4.775276 6.240513 21 C 4.688791 8.629869 10.860170 6.111142 7.261975 22 C 6.060155 9.845293 11.672872 6.988343 8.196802 23 C 6.749431 10.108723 11.262149 6.771894 8.244855 24 C 6.283859 9.207883 9.951239 5.598025 7.363462 25 C 4.971692 7.898522 8.994447 4.464879 6.312610 26 C 5.203082 2.364144 3.615169 2.348883 2.871557 27 C 6.352051 3.613876 2.343241 2.639154 3.661637 28 C 7.502464 4.066979 1.343608 4.020333 4.604028 29 C 7.739050 3.611813 2.347020 4.929684 4.932248 30 C 6.831202 2.344209 3.602362 4.780326 4.372466 31 C 5.528741 1.356125 4.054719 3.668719 3.338923 32 H 8.279707 6.181822 6.175996 4.913399 3.114797 33 H 6.212973 2.659683 5.877547 4.676122 2.126070 34 H 4.143945 4.754274 5.716655 0.972230 3.444619 35 H 2.843839 2.358561 6.089385 3.348362 4.012927 36 H 2.442870 7.130241 10.549174 6.050905 6.849699 37 H 4.411159 8.645108 11.383939 6.626844 7.504347 38 H 6.754004 10.702966 12.724719 8.014608 9.053524 39 H 7.106633 9.646573 9.796195 5.765420 7.683630 40 H 4.914376 7.286633 7.974187 3.589193 5.780656 41 H 6.502102 4.497759 2.584045 2.246681 3.928514 42 H 8.763000 4.498326 2.586831 5.969253 5.892071 43 H 7.266499 2.557339 4.498979 5.744436 5.025292 44 H 3.696995 2.323023 6.408468 3.345423 2.051632 45 H 3.623095 3.890654 6.706710 2.570709 2.056924 46 H 4.224759 4.805305 5.410875 2.565152 5.211959 47 H 3.539273 4.577225 6.402219 3.902252 5.932037 48 H 4.648390 3.725450 4.679233 3.269534 5.180952 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846368 6.685985 0.000000 9 N 9.802497 12.009911 7.607098 0.000000 10 C 1.318864 1.356004 6.148273 10.857519 0.000000 11 C 2.201575 1.318222 5.760095 11.721386 2.082554 12 C 2.439447 3.586971 3.289214 9.912197 3.467109 13 C 3.200994 4.418537 2.955161 9.963459 4.225037 14 C 4.644631 5.818627 2.463619 10.008909 5.715828 15 C 5.693005 6.888676 3.133362 10.287153 6.727866 16 C 4.969109 6.462675 1.301348 8.865822 6.186760 17 C 6.457326 8.095935 2.300789 7.744516 7.710776 18 C 5.734919 7.614979 1.376318 6.843996 7.039654 19 C 8.877273 11.092892 6.465347 1.159305 9.986800 20 C 6.213842 8.285767 2.455671 5.377981 7.509263 21 C 7.218056 9.248137 3.729226 4.819466 8.471360 22 C 7.961495 10.073591 4.867492 3.501174 9.170334 23 C 7.824759 10.033430 5.070895 2.586475 9.005076 24 C 6.909124 9.155154 4.228718 3.501992 8.105997 25 C 6.045664 8.245133 2.849325 4.821079 7.314069 26 C 3.629220 4.166179 4.411404 11.314360 4.264415 27 C 4.009063 4.540275 5.169754 11.529846 4.475045 28 C 4.973433 4.961051 6.512317 12.854640 5.132669 29 C 5.561949 5.071178 7.179929 13.913646 5.583862 30 C 5.291228 4.729159 6.659050 13.743807 5.410381 31 C 4.375834 4.264068 5.336819 12.506205 4.771266 32 H 2.094341 2.144581 6.878276 10.883325 1.077380 33 H 3.224493 2.146674 6.089770 12.471195 3.140212 34 H 3.489417 5.407882 1.967707 8.146240 4.735031 35 H 5.065498 5.869317 3.314987 10.914989 6.008343 36 H 7.344354 8.953364 3.340411 7.705265 8.576399 37 H 7.610541 9.502814 4.075158 5.620152 8.843942 38 H 8.828916 10.891573 5.825490 3.482319 10.005472 39 H 7.090477 9.349088 4.862087 3.484377 8.221704 40 H 5.507941 7.693185 2.492067 5.632722 6.770263 41 H 3.959455 4.911623 4.922387 10.755350 4.542970 42 H 6.473631 5.757267 8.248438 14.921737 6.350296 43 H 6.046413 5.200287 7.413664 14.632991 6.069815 44 H 3.282796 3.900820 3.764437 10.636428 4.106708 45 H 2.614711 4.194886 2.694393 8.932926 3.811778 46 H 5.622826 7.071571 2.925153 9.531912 6.709858 47 H 6.653415 7.842040 3.442643 10.484453 7.719407 48 H 5.883972 6.795866 4.133191 11.228306 6.764194 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437144 1.547799 0.000000 14 C 4.696245 2.529085 1.560364 0.000000 15 C 5.865751 3.896827 2.549843 1.529051 0.000000 16 C 5.366090 2.891947 2.504111 1.499577 2.477738 17 C 7.055147 4.644101 4.772835 3.903961 4.683458 18 C 6.702989 4.263345 4.239474 3.656736 4.326403 19 C 10.730813 8.837716 8.883725 8.882113 9.191917 20 C 7.543958 5.242810 5.251234 4.912989 5.438366 21 C 8.528551 6.307894 6.508932 6.130992 6.725939 22 C 9.483037 7.379833 7.568389 7.321342 7.829865 23 C 9.563888 7.549756 7.587119 7.508762 7.869094 24 C 8.700101 6.689689 6.544540 6.558717 6.807963 25 C 7.654368 5.489465 5.290314 5.200531 5.507784 26 C 3.286604 2.527589 1.516865 2.516091 3.004557 27 C 4.015830 3.635044 2.525562 3.555343 3.568916 28 C 4.596911 4.770512 3.793369 4.696410 4.573057 29 C 4.611590 5.105933 4.334039 5.072245 5.081571 30 C 3.982488 4.384358 3.832074 4.406302 4.702611 31 C 3.267413 3.082472 2.547030 3.133518 3.707966 32 H 3.122628 4.453054 5.120754 6.636857 7.565544 33 H 1.077257 2.824846 3.698027 4.708345 5.895179 34 H 4.696967 2.633785 1.919649 2.483429 3.013816 35 H 4.636698 2.754303 2.157623 1.089691 2.154100 36 H 7.920466 5.584545 5.822658 4.937024 5.689091 37 H 8.702583 6.485042 6.814058 6.306321 7.010508 38 H 10.308200 8.251644 8.534835 8.253745 8.806280 39 H 9.005124 7.135570 6.874235 7.026135 7.143290 40 H 7.113671 4.984636 4.556739 4.566808 4.735348 41 H 4.521763 3.892939 2.721750 3.781063 3.655973 42 H 5.434977 6.152928 5.413378 6.115614 6.037952 43 H 4.440112 5.042649 4.676280 5.094730 5.453757 44 H 2.641410 1.086391 2.182795 2.664395 4.134904 45 H 3.273587 1.087388 2.157166 2.845401 4.211831 46 H 6.180165 4.173864 2.771178 2.157542 1.088316 47 H 6.752893 4.686618 3.498713 2.163835 1.088398 48 H 5.817054 4.236189 2.805013 2.165331 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424279 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716145 6.598511 5.684693 0.000000 20 C 3.586429 2.530883 1.466090 4.218677 0.000000 21 C 4.714055 3.015639 2.496411 3.708590 1.398780 22 C 5.964569 4.392820 3.763966 2.446796 2.417117 23 C 6.305782 5.195688 4.257528 1.427170 2.791507 24 C 5.520960 4.937981 3.753346 2.446845 2.417523 25 C 4.140301 3.760867 2.478964 3.709556 1.398161 26 C 3.835231 6.192119 5.723864 10.261828 6.736609 27 C 4.828738 7.189080 6.532459 10.539335 7.366089 28 C 6.072036 8.467752 7.876895 11.882556 8.742242 29 C 6.522588 8.911165 8.508714 12.903244 9.519745 30 C 5.828415 8.133714 7.910539 12.685560 9.048003 31 C 4.499313 6.780706 6.560092 11.429151 7.715356 32 H 7.056245 8.494337 7.725532 10.095530 8.029881 33 H 5.475649 7.186696 7.020022 11.443473 8.012923 34 H 2.475509 4.219741 3.209152 7.091230 3.807372 35 H 2.117481 4.259328 4.326541 9.774636 5.691133 36 H 3.478772 1.076096 2.207165 6.598584 2.934012 37 H 4.825114 2.719396 2.721826 4.570812 2.155595 38 H 6.851588 5.051159 4.634887 2.667023 3.396711 39 H 6.157428 5.875628 4.619382 2.667691 3.397125 40 H 3.755704 4.031664 2.676575 4.580870 2.144144 41 H 4.849148 7.104796 6.271723 9.806979 6.924338 42 H 7.579834 9.970930 9.580756 13.925745 10.588257 43 H 6.473460 8.682437 8.600914 13.557707 9.809189 44 H 3.045383 4.662972 4.600232 9.537804 5.744920 45 H 2.630096 3.928166 3.453836 7.855969 4.313862 46 H 2.745206 4.783685 4.141490 8.473195 5.015124 47 H 2.699281 4.527045 4.395777 9.380596 5.560308 48 H 3.427761 5.713943 5.375369 10.150737 6.475387 21 22 23 24 25 21 C 0.000000 22 C 1.381101 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397389 0.000000 25 C 2.408933 2.782371 2.404327 1.382358 0.000000 26 C 8.015886 9.054917 9.002527 7.889276 6.678353 27 C 8.708326 9.621372 9.373676 8.144634 7.051906 28 C 10.085275 11.002922 10.737437 9.490075 8.418048 29 C 10.820789 11.835261 11.697741 10.510012 9.360642 30 C 10.278943 11.387249 11.410109 10.320383 9.088980 31 C 8.922733 10.050354 10.128487 9.088331 7.828927 32 H 8.952066 9.515627 9.234350 8.341184 7.701046 33 H 8.979079 10.029738 10.217295 9.383726 8.255897 34 H 5.152248 6.030216 5.847302 4.707374 3.523093 35 H 6.801969 8.063868 8.378089 7.511892 6.139998 36 H 2.910545 4.235535 5.267116 5.288062 4.293307 37 H 1.080652 2.126185 3.378805 3.862946 3.393168 38 H 2.140306 1.080166 2.151678 3.399215 3.862517 39 H 3.862695 3.399539 2.150674 1.080279 2.141552 40 H 3.386120 3.862005 3.384216 2.136749 1.079667 41 H 8.288981 9.090278 8.710308 7.424844 6.429616 42 H 11.895420 12.901253 12.738008 11.530870 10.401147 43 H 10.989001 12.147550 12.255302 11.215611 9.954353 44 H 6.706839 7.877310 8.208463 7.448807 6.200898 45 H 5.307422 6.354068 6.569002 5.799505 4.633561 46 H 6.364260 7.339528 7.212743 6.060707 4.841047 47 H 6.750044 7.894768 8.043294 7.082147 5.781677 48 H 7.781441 8.868840 8.852856 7.736216 6.466675 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382461 0.000000 29 C 2.817201 2.425107 1.382180 0.000000 30 C 2.437706 2.783549 2.376861 1.387952 0.000000 31 C 1.389941 2.373266 2.711136 2.385811 1.380350 32 H 5.146475 5.145982 5.725289 6.274892 6.269907 33 H 3.384659 4.293850 4.722172 4.435294 3.549017 34 H 3.181949 3.591285 4.972991 5.854821 5.615095 35 H 2.708934 3.937819 4.876125 4.948631 4.037530 36 H 7.235086 8.257726 9.529626 9.937890 9.111984 37 H 8.324849 9.154261 10.513479 11.134188 10.470043 38 H 10.034905 10.648192 12.030620 12.830832 12.334649 39 H 8.106716 8.179896 9.477178 10.591368 10.541746 40 H 5.850884 6.104183 7.452356 8.450244 8.274823 41 H 2.141534 1.078119 2.141854 3.396442 3.861574 42 H 3.896580 3.396267 2.140393 1.079622 2.158393 43 H 3.400836 3.862820 3.371205 2.159208 1.079841 44 H 2.897045 4.195371 5.173852 5.234510 4.261371 45 H 3.443956 4.433385 5.669116 6.124935 5.452041 46 H 3.360028 3.612567 4.717611 5.485748 5.324496 47 H 3.996324 4.611994 5.523542 5.913390 5.448328 48 H 2.664192 3.039406 3.795991 4.215335 3.950264 31 32 33 34 35 31 C 0.000000 32 H 5.728884 0.000000 33 H 2.925553 4.152309 0.000000 34 H 4.416535 5.378305 5.239210 0.000000 35 H 2.802899 7.007282 4.400766 3.492113 0.000000 36 H 7.762257 9.340972 8.022116 5.255916 5.199308 37 H 9.095830 9.397488 9.050121 5.698999 6.827687 38 H 10.983258 10.334134 10.833561 7.059756 8.936307 39 H 9.382294 8.349310 9.757053 4.968025 8.038899 40 H 7.071511 7.170737 7.728588 2.697881 5.585415 41 H 3.358203 5.068286 4.992209 3.153502 4.414096 42 H 3.376697 6.959752 5.208933 6.904057 5.946093 43 H 2.129265 6.949567 3.779200 6.532671 4.528919 44 H 2.970185 5.152669 2.544727 3.532881 2.452094 45 H 4.131240 4.678842 3.707902 2.392778 3.254874 46 H 4.353090 7.437953 6.386690 2.556781 3.053972 47 H 4.501038 8.581286 6.690887 3.842447 2.509435 48 H 3.199736 7.599785 5.770280 3.655760 2.478287 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687323 2.449918 0.000000 39 H 6.302871 4.943190 4.290757 0.000000 40 H 4.767183 4.285364 4.942162 2.466539 0.000000 41 H 8.178045 8.845849 10.140818 7.356057 5.429989 42 H 10.993073 12.212245 13.901584 11.573563 9.471786 43 H 9.607866 11.095398 13.061206 11.490808 9.186470 44 H 5.523311 6.715994 8.683869 7.987817 5.781815 45 H 4.825153 5.497359 7.203632 6.323106 4.276953 46 H 5.801275 6.804422 8.360188 6.285529 3.968244 47 H 5.430167 6.938891 8.819405 7.495759 5.128360 48 H 6.718496 8.073470 9.857960 7.989720 5.623781 41 42 43 44 45 41 H 0.000000 42 H 4.276623 0.000000 43 H 4.940923 2.517811 0.000000 44 H 4.655005 6.243982 4.713581 0.000000 45 H 4.477664 7.181827 6.118657 1.767402 0.000000 46 H 3.373210 6.437557 6.188013 4.651103 4.329863 47 H 4.721941 6.816988 6.074851 4.767987 4.905291 48 H 3.316963 5.104594 4.705773 4.427659 4.775919 46 47 48 46 H 0.000000 47 H 1.769798 0.000000 48 H 1.768674 1.767124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389737 0.0703995 0.0657268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4764731671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4366259498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000017 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2371 620. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000626 0.000003293 0.000000406 2 9 0.000002749 0.000003059 0.000002036 3 9 -0.000002227 -0.000001642 -0.000000556 4 8 -0.000002694 -0.000000529 -0.000001232 5 7 0.000005699 0.000002132 0.000003735 6 7 0.000003133 -0.000005002 -0.000004875 7 7 0.000006156 0.000000223 0.000002170 8 7 -0.000000775 -0.000000589 0.000000935 9 7 -0.000002489 -0.000007025 -0.000002407 10 6 0.000005824 -0.000005120 0.000000786 11 6 0.000005708 -0.000001669 -0.000001929 12 6 0.000002319 0.000001556 0.000001621 13 6 0.000003189 -0.000000769 0.000000191 14 6 -0.000003174 0.000001315 0.000000705 15 6 -0.000002278 0.000002460 0.000000107 16 6 -0.000000396 0.000006053 0.000000279 17 6 0.000000661 0.000004258 0.000000991 18 6 -0.000000979 0.000001022 -0.000000222 19 6 -0.000004071 -0.000004958 -0.000002464 20 6 -0.000001015 -0.000000641 -0.000000174 21 6 -0.000001131 -0.000000024 -0.000001044 22 6 -0.000000287 -0.000002555 -0.000000030 23 6 -0.000002688 -0.000003453 -0.000002425 24 6 -0.000002062 -0.000004353 -0.000000932 25 6 -0.000003708 -0.000001551 -0.000001017 26 6 -0.000001020 0.000001405 0.000000275 27 6 -0.000001606 0.000000567 -0.000001180 28 6 0.000000548 -0.000001241 0.000000431 29 6 -0.000001255 0.000001611 0.000000875 30 6 0.000001754 0.000002617 -0.000000017 31 6 0.000002179 0.000001859 0.000002769 32 1 0.000005539 -0.000005586 -0.000001190 33 1 0.000005417 -0.000000530 0.000000499 34 1 -0.000000432 -0.000001146 0.000000234 35 1 0.000000095 0.000004379 0.000001451 36 1 -0.000000138 0.000004089 0.000001018 37 1 -0.000000130 0.000001091 0.000000135 38 1 -0.000000789 -0.000001880 -0.000001115 39 1 -0.000004273 -0.000005033 -0.000002220 40 1 -0.000003360 -0.000002176 -0.000001177 41 1 -0.000001466 -0.000002234 -0.000001117 42 1 0.000000044 0.000001353 0.000000385 43 1 0.000002473 0.000003747 0.000001630 44 1 0.000002982 0.000001898 0.000001001 45 1 0.000001659 0.000000424 0.000000777 46 1 -0.000004647 0.000001503 -0.000000224 47 1 -0.000004563 0.000004109 0.000000831 48 1 -0.000003849 0.000003685 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000002610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002349 RMS 0.000000595 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.00D-09 DEPred=-1.27D-09 R= 7.93D-01 Trust test= 7.93D-01 RLast= 5.27D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00251 0.00349 0.00514 0.00790 Eigenvalues --- 0.01043 0.01172 0.01346 0.01678 0.01764 Eigenvalues --- 0.01841 0.01888 0.01932 0.02112 0.02122 Eigenvalues --- 0.02183 0.02191 0.02224 0.02228 0.02238 Eigenvalues --- 0.02248 0.02255 0.02262 0.02265 0.02281 Eigenvalues --- 0.02296 0.02304 0.02313 0.02318 0.02401 Eigenvalues --- 0.02477 0.02537 0.02724 0.03618 0.03939 Eigenvalues --- 0.04622 0.04820 0.04990 0.05381 0.05498 Eigenvalues --- 0.05645 0.05698 0.05978 0.06408 0.06891 Eigenvalues --- 0.07395 0.08186 0.08228 0.09626 0.12760 Eigenvalues --- 0.15596 0.15665 0.15865 0.15962 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16033 0.16095 0.16256 0.16292 0.16962 Eigenvalues --- 0.19095 0.19607 0.21288 0.22036 0.22275 Eigenvalues --- 0.22612 0.22973 0.23159 0.23611 0.23885 Eigenvalues --- 0.24135 0.24481 0.24656 0.24993 0.25019 Eigenvalues --- 0.25040 0.25395 0.25744 0.25956 0.26505 Eigenvalues --- 0.29339 0.29862 0.30880 0.30929 0.31365 Eigenvalues --- 0.33450 0.34147 0.34591 0.34945 0.35031 Eigenvalues --- 0.35074 0.35116 0.35319 0.35833 0.35948 Eigenvalues --- 0.35966 0.35996 0.36025 0.36028 0.36184 Eigenvalues --- 0.36351 0.36434 0.36494 0.36876 0.38061 Eigenvalues --- 0.38985 0.40561 0.41264 0.42175 0.42921 Eigenvalues --- 0.43286 0.43951 0.46094 0.46116 0.46714 Eigenvalues --- 0.47237 0.47477 0.47768 0.47848 0.48377 Eigenvalues --- 0.48844 0.49807 0.49999 0.52318 0.53184 Eigenvalues --- 0.53495 0.53646 0.54530 0.55940 0.60152 Eigenvalues --- 0.64385 0.66746 1.28673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.52914983D-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= 2.01639154D-03 Quartic linear search produced a step of -0.17244. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00001 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00001 -0.00001 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54848 -0.00000 0.00000 -0.00000 -0.00000 2.54848 R8 2.53770 -0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00001 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92492 0.00000 -0.00000 0.00001 0.00001 2.92492 R19 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 -0.00000 0.00001 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00001 0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R45 2.61247 -0.00000 -0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91576 A4 2.12679 -0.00000 -0.00000 0.00001 0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 -0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A11 2.15018 -0.00000 -0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21691 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88496 -0.00000 -0.00000 0.00001 0.00001 1.88497 A18 1.93205 -0.00000 0.00000 -0.00001 -0.00000 1.93205 A19 1.89593 -0.00000 -0.00000 0.00000 0.00000 1.89594 A20 1.89876 -0.00000 0.00000 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1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15022 -0.00000 -0.00000 -0.00000 -0.00000 2.15022 A41 2.14721 0.00000 0.00000 -0.00000 0.00000 2.14721 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 0.00000 1.98935 A46 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 A47 2.20831 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 -0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 -0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 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0.00004 3.07629 D10 -0.00818 -0.00000 -0.00001 -0.00005 -0.00006 -0.00824 D11 -3.13759 -0.00000 -0.00000 -0.00003 -0.00003 -3.13761 D12 -3.07221 -0.00000 -0.00000 -0.00005 -0.00005 -3.07226 D13 0.08157 -0.00000 0.00001 -0.00002 -0.00002 0.08155 D14 -1.35390 0.00000 -0.00000 0.00005 0.00005 -1.35386 D15 2.79082 0.00000 -0.00000 0.00005 0.00005 2.79088 D16 0.74345 0.00000 -0.00000 0.00006 0.00005 0.74351 D17 1.70173 0.00000 -0.00001 0.00004 0.00003 1.70177 D18 -0.43672 0.00000 -0.00001 0.00005 0.00004 -0.43669 D19 -2.48409 0.00000 -0.00001 0.00006 0.00004 -2.48405 D20 -0.00276 -0.00000 -0.00000 -0.00002 -0.00002 -0.00279 D21 3.13061 -0.00000 -0.00000 -0.00001 -0.00001 3.13060 D22 -0.00190 -0.00000 -0.00000 -0.00001 -0.00001 -0.00191 D23 -3.13513 -0.00000 -0.00000 -0.00002 -0.00002 -3.13515 D24 0.00594 0.00000 0.00001 0.00004 0.00004 0.00598 D25 3.13467 0.00000 -0.00000 0.00001 0.00001 3.13468 D26 -0.00609 -0.00000 -0.00001 -0.00001 -0.00002 -0.00611 D27 -3.13889 -0.00000 -0.00001 0.00002 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0.00006 0.00005 2.29915 D64 -0.85212 -0.00000 -0.00001 0.00002 0.00002 -0.85210 D65 -1.84401 0.00000 -0.00001 0.00006 0.00005 -1.84395 D66 1.28797 0.00000 -0.00001 0.00003 0.00002 1.28799 D67 0.24699 0.00000 -0.00001 0.00006 0.00005 0.24704 D68 -2.90422 0.00000 -0.00001 0.00003 0.00002 -2.90420 D69 -0.00999 0.00000 0.00000 0.00002 0.00002 -0.00997 D70 3.14003 0.00000 -0.00000 0.00001 0.00001 3.14005 D71 3.11391 -0.00000 0.00000 -0.00000 -0.00000 3.11391 D72 -0.01925 -0.00000 -0.00000 -0.00000 -0.00000 -0.01925 D73 2.94643 -0.00000 0.00001 -0.00004 -0.00002 2.94640 D74 -0.19422 -0.00000 0.00001 -0.00004 -0.00003 -0.19424 D75 -0.20402 -0.00000 0.00002 -0.00004 -0.00002 -0.20404 D76 2.93853 -0.00000 0.00002 -0.00004 -0.00002 2.93850 D77 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D78 -0.01856 -0.00000 0.00000 0.00000 0.00000 -0.01856 D79 -0.00540 0.00000 -0.00000 0.00000 0.00000 -0.00540 D80 3.12209 0.00000 -0.00000 0.00000 0.00000 3.12209 D81 -3.13989 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00472 D118 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12229 0.00000 0.00000 -0.00000 0.00000 3.12229 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 0.00000 -3.13668 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.001867D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902044 8.102146 6.705120 2 9 0 -1.702599 11.028458 3.033211 3 9 0 2.318843 9.176297 -0.076716 4 8 0 1.178295 8.316486 4.488285 5 7 0 1.080175 11.285450 4.982146 6 7 0 2.363714 11.070380 5.335675 7 7 0 2.163383 13.021392 4.213813 8 7 0 -0.479519 7.326004 6.511648 9 7 0 3.574667 4.013346 12.030509 10 6 0 2.969161 12.138555 4.854181 11 6 0 0.981899 12.445073 4.312087 12 6 0 0.046692 10.313345 5.239709 13 6 0 0.063692 9.133661 4.237835 14 6 0 -1.257048 8.317714 4.394721 15 6 0 -1.259646 7.087766 3.486303 16 6 0 -1.426513 7.894133 5.823212 17 6 0 -2.170193 7.374845 8.071412 18 6 0 -0.876669 7.028153 7.795318 19 6 0 2.819458 4.524262 11.314538 20 6 0 0.069483 6.386034 8.712871 21 6 0 -0.207116 6.275951 10.079604 22 6 0 0.688137 5.664645 10.935329 23 6 0 1.889302 5.153163 10.433569 24 6 0 2.179035 5.260822 9.070793 25 6 0 1.273944 5.871854 8.223229 26 6 0 0.190961 9.630626 2.810350 27 6 0 1.220316 9.175146 1.993069 28 6 0 1.315269 9.631953 0.691719 29 6 0 0.419265 10.535594 0.152244 30 6 0 -0.609711 11.000237 0.959539 31 6 0 -0.701827 10.541689 2.258237 32 1 0 4.029051 12.288470 4.976277 33 1 0 0.044385 12.819309 3.935923 34 1 0 0.998545 7.859138 5.327186 35 1 0 -2.084893 8.972556 4.124018 36 1 0 -2.727176 7.231760 8.980961 37 1 0 -1.123419 6.681994 10.483740 38 1 0 0.467985 5.586080 11.989899 39 1 0 3.106826 4.864786 8.684320 40 1 0 1.491689 5.950088 7.168645 41 1 0 1.938784 8.470480 2.379841 42 1 0 0.529068 10.867566 -0.869187 43 1 0 -1.335799 11.712287 0.596444 44 1 0 -0.907829 10.831100 5.207083 45 1 0 0.197687 9.919941 6.242129 46 1 0 -0.407846 6.452288 3.720900 47 1 0 -2.174055 6.514449 3.626919 48 1 0 -1.195165 7.385539 2.441296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625820 5.410559 0.000000 4 O 4.648598 4.215635 4.783237 0.000000 5 N 5.381462 3.407085 5.619156 3.011357 0.000000 6 N 6.197903 4.673114 5.734417 3.115641 1.348595 7 N 7.487599 4.506820 5.763468 4.814755 2.185674 8 N 2.551168 5.225287 7.393305 2.797034 4.522083 9 N 9.328764 12.570310 13.221878 9.008038 10.430024 10 C 7.361361 5.135523 5.788923 4.236661 2.076640 11 C 6.298622 3.293759 5.633286 4.137009 1.342894 12 C 3.966343 2.905174 5.892361 2.415079 1.442017 13 C 3.993383 2.856774 4.868560 1.404578 2.493478 14 C 2.844367 3.066000 5.789465 2.437139 3.822974 15 C 3.753294 3.991310 5.464673 2.908139 5.033176 16 C 1.731538 4.205274 7.104983 2.957268 4.300222 17 C 1.712112 6.241074 9.475688 4.993782 5.949898 18 C 2.538531 6.273935 8.763261 4.101115 5.465139 19 C 8.172122 11.460102 12.314735 7.979480 9.425388 20 C 3.975686 7.546583 9.492209 4.775273 6.240519 21 C 4.688792 8.629858 10.860171 6.111137 7.261974 22 C 6.060155 9.845282 11.672876 6.988340 8.196800 23 C 6.749432 10.108716 11.262158 6.771894 8.244855 24 C 6.283860 9.207883 9.951252 5.598030 7.363468 25 C 4.971693 7.898523 8.994457 4.464883 6.312621 26 C 5.203092 2.364143 3.615169 2.348884 2.871558 27 C 6.352055 3.613875 2.343240 2.639160 3.661640 28 C 7.502468 4.066982 1.343605 4.020339 4.604029 29 C 7.739053 3.611813 2.347021 4.929687 4.932245 30 C 6.831210 2.344209 3.602362 4.780327 4.372462 31 C 5.528751 1.356125 4.054719 3.668718 3.338921 32 H 8.279752 6.181824 6.176016 4.913411 3.114796 33 H 6.213013 2.659698 5.877582 4.676138 2.126069 34 H 4.143953 4.754271 5.716665 0.972231 3.444609 35 H 2.843842 2.358547 6.089382 3.348359 4.012919 36 H 2.442868 7.130245 10.549172 6.050906 6.849732 37 H 4.411157 8.645090 11.383934 6.626834 7.504343 38 H 6.754005 10.702952 12.724722 8.014604 9.053518 39 H 7.106634 9.646578 9.796213 5.765430 7.683640 40 H 4.914377 7.286641 7.974200 3.589204 5.780675 41 H 6.502102 4.497757 2.584046 2.246685 3.928519 42 H 8.763002 4.498326 2.586832 5.969255 5.892067 43 H 7.266509 2.557342 4.498978 5.744437 5.025286 44 H 3.697053 2.323000 6.408457 3.345425 2.051631 45 H 3.623130 3.890636 6.706722 2.570726 2.056929 46 H 4.224763 4.805271 5.410818 2.565142 5.211948 47 H 3.539219 4.577231 6.402225 3.902248 5.932040 48 H 4.648350 3.725414 4.679258 3.269578 5.180965 6 7 8 9 10 6 N 0.000000 7 N 2.259458 0.000000 8 N 4.846363 6.685987 0.000000 9 N 9.802496 12.009884 7.607098 0.000000 10 C 1.318864 1.356005 6.148271 10.857501 0.000000 11 C 2.201574 1.318221 5.760094 11.721369 2.082554 12 C 2.439447 3.586971 3.289215 9.912192 3.467110 13 C 3.200974 4.418567 2.955153 9.963450 4.225048 14 C 4.644618 5.818647 2.463620 10.008912 5.715835 15 C 5.692989 6.888709 3.133380 10.287181 6.727880 16 C 4.969110 6.462685 1.301350 8.865824 6.186768 17 C 6.457363 8.095952 2.300788 7.744517 7.710802 18 C 5.734938 7.614985 1.376318 6.843997 7.039666 19 C 8.877283 11.092877 6.465350 1.159306 9.986795 20 C 6.213859 8.285765 2.455672 5.377981 7.509269 21 C 7.218073 9.248121 3.729225 4.819470 8.471358 22 C 7.961510 10.073571 4.867493 3.501180 9.170330 23 C 7.824771 10.033419 5.070898 2.586475 9.005075 24 C 6.909137 9.155159 4.228724 3.501985 8.106006 25 C 6.045679 8.245144 2.849332 4.821074 7.314082 26 C 3.629189 4.166228 4.411399 11.314355 4.264429 27 C 4.009025 4.540340 5.169751 11.529846 4.475066 28 C 4.973393 4.961123 6.512314 12.854640 5.132690 29 C 5.561909 5.071241 7.179923 13.913642 5.583875 30 C 5.291194 4.729209 6.659043 13.743800 5.410391 31 C 4.375806 4.264110 5.336812 12.506196 4.771275 32 H 2.094340 2.144584 6.878273 10.883305 1.077380 33 H 3.224491 2.146675 6.089765 12.471174 3.140213 34 H 3.489388 5.407893 1.967703 8.146230 4.735026 35 H 5.065479 5.869326 3.314987 10.914988 6.008341 36 H 7.344403 8.953384 3.340411 7.705268 8.576433 37 H 7.610558 9.502789 4.075152 5.620159 8.843936 38 H 8.828931 10.891545 5.825490 3.482328 10.005463 39 H 7.090489 9.349103 4.862095 3.484366 8.221717 40 H 5.507958 7.693214 2.492077 5.632716 6.770288 41 H 3.959419 4.911689 4.922383 10.755350 4.542996 42 H 6.473591 5.757330 8.248433 14.921735 6.350308 43 H 6.046383 5.200326 7.413658 14.632983 6.069820 44 H 3.282801 3.900808 3.764444 10.636432 4.106706 45 H 2.614735 4.194880 2.694394 8.932928 3.811787 46 H 5.622794 7.071584 2.925199 9.531970 6.709854 47 H 6.653397 7.842074 3.442635 10.484447 7.719418 48 H 5.883970 6.795918 4.133215 11.228357 6.764229 11 12 13 14 15 11 C 0.000000 12 C 2.505864 0.000000 13 C 3.437160 1.547804 0.000000 14 C 4.696254 2.529088 1.560364 0.000000 15 C 5.865763 3.896833 2.549845 1.529053 0.000000 16 C 5.366097 2.891954 2.504109 1.499576 2.477744 17 C 7.055169 4.644126 4.772839 3.903959 4.683453 18 C 6.702998 4.263358 4.239473 3.656736 4.326411 19 C 10.730805 8.837718 8.883723 8.882120 9.191948 20 C 7.543962 5.242819 5.251232 4.912992 5.438384 21 C 8.528544 6.307896 6.508925 6.130991 6.725955 22 C 9.483029 7.379835 7.568384 7.321344 7.829887 23 C 9.563884 7.549760 7.587117 7.508768 7.869121 24 C 8.700108 6.689700 6.544543 6.558728 6.807994 25 C 7.654380 5.489480 5.290318 5.200541 5.507812 26 C 3.286627 2.527589 1.516867 2.516088 3.004548 27 C 4.015858 3.635046 2.525564 3.555341 3.568909 28 C 4.596939 4.770513 3.793372 4.696409 4.573049 29 C 4.611611 5.105928 4.334039 5.072240 5.081555 30 C 3.982505 4.384351 3.832075 4.406296 4.702593 31 C 3.267431 3.082466 2.547031 3.133511 3.707949 32 H 3.122629 4.453055 5.120761 6.636863 7.565557 33 H 1.077257 2.824839 3.698044 4.708352 5.895188 34 H 4.696967 2.633782 1.919647 2.483441 3.013850 35 H 4.636697 2.754294 2.157620 1.089690 2.154099 36 H 7.920495 5.584575 5.822664 4.937020 5.689081 37 H 8.702571 6.485039 6.814047 6.306314 7.010516 38 H 10.308186 8.251642 8.534828 8.253745 8.806300 39 H 9.005137 7.135584 6.874241 7.026149 7.143326 40 H 7.113694 4.984659 4.556749 4.566822 4.735377 41 H 4.521791 3.892943 2.721750 3.781061 3.655970 42 H 5.434997 6.152922 5.413379 6.115609 6.037937 43 H 4.440124 5.042640 4.676281 5.094725 5.453739 44 H 2.641400 1.086391 2.182795 2.664394 4.134901 45 H 3.273582 1.087388 2.157172 2.845400 4.211842 46 H 6.180159 4.173864 2.771160 2.157543 1.088316 47 H 6.752911 4.686621 3.498714 2.163836 1.088397 48 H 5.817074 4.236198 2.805031 2.165329 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424278 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716149 6.598508 5.684693 0.000000 20 C 3.586432 2.530883 1.466091 4.218676 0.000000 21 C 4.714054 3.015638 2.496411 3.708589 1.398780 22 C 5.964570 4.392819 3.763966 2.446794 2.417118 23 C 6.305786 5.195686 4.257529 1.427170 2.791507 24 C 5.520967 4.937980 3.753348 2.446845 2.417524 25 C 4.140309 3.760866 2.478966 3.709556 1.398161 26 C 3.835227 6.192121 5.723863 10.261830 6.736608 27 C 4.828736 7.189081 6.532459 10.539343 7.366091 28 C 6.072035 8.467753 7.876895 11.882565 8.742245 29 C 6.522583 8.911164 8.508711 12.903248 9.519743 30 C 5.828410 8.133714 7.910537 12.685560 9.048001 31 C 4.499308 6.780708 6.560089 11.429149 7.715354 32 H 7.056251 8.494363 7.725543 10.095523 8.029886 33 H 5.475652 7.186711 7.020025 11.443460 8.012920 34 H 2.475514 4.219741 3.209149 7.091227 3.807368 35 H 2.117480 4.259327 4.326540 9.774638 5.691133 36 H 3.478770 1.076096 2.207166 6.598581 2.934012 37 H 4.825108 2.719394 2.721824 4.570811 2.155594 38 H 6.851588 5.051159 4.634887 2.667020 3.396711 39 H 6.157438 5.875626 4.619384 2.667692 3.397125 40 H 3.755715 4.031662 2.676576 4.580871 2.144143 41 H 4.849145 7.104794 6.271720 9.806989 6.924339 42 H 7.579829 9.970929 9.580753 13.925751 10.588257 43 H 6.473456 8.682439 8.600912 13.557706 9.809188 44 H 3.045394 4.663008 4.600254 9.537813 5.744937 45 H 2.630098 3.928186 3.453849 7.855977 4.313873 46 H 2.745234 4.783715 4.141533 8.473258 5.015177 47 H 2.699268 4.527009 4.395754 9.380592 5.560293 48 H 3.427761 5.713930 5.375381 10.150790 6.475415 21 22 23 24 25 21 C 0.000000 22 C 1.381101 0.000000 23 C 2.404353 1.398633 0.000000 24 C 2.782428 2.421229 1.397389 0.000000 25 C 2.408933 2.782372 2.404326 1.382358 0.000000 26 C 8.015882 9.054915 9.002528 7.889282 6.678359 27 C 8.708326 9.621375 9.373683 8.144645 7.051915 28 C 10.085275 11.002926 10.737444 9.490087 8.418057 29 C 10.820784 11.835259 11.697744 10.510020 9.360648 30 C 10.278937 11.387245 11.410109 10.320389 9.088986 31 C 8.922726 10.050347 10.128485 9.088335 7.828931 32 H 8.952064 9.515622 9.234347 8.341190 7.701057 33 H 8.979065 10.029722 10.217285 9.383728 8.255903 34 H 5.152240 6.030209 5.847298 4.707377 3.523096 35 H 6.801964 8.063865 8.378091 7.511899 6.140005 36 H 2.910548 4.235536 5.267115 5.288060 4.293304 37 H 1.080652 2.126186 3.378806 3.862946 3.393167 38 H 2.140307 1.080165 2.151679 3.399216 3.862517 39 H 3.862695 3.399540 2.150674 1.080278 2.141553 40 H 3.386120 3.862005 3.384216 2.136750 1.079667 41 H 8.288981 9.090281 8.710315 7.424855 6.429624 42 H 11.895416 12.901252 12.738012 11.530879 10.401155 43 H 10.988994 12.147544 12.255301 11.215616 9.954359 44 H 6.706850 7.877320 8.208475 7.448824 6.200919 45 H 5.307423 6.354071 6.569011 5.799524 4.633584 46 H 6.364314 7.339588 7.212804 6.060767 4.841104 47 H 6.750027 7.894756 8.043286 7.082142 5.781669 48 H 7.781464 8.868873 8.852902 7.736271 6.466722 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398472 1.382461 0.000000 29 C 2.817199 2.425105 1.382181 0.000000 30 C 2.437706 2.783548 2.376863 1.387952 0.000000 31 C 1.389940 2.373265 2.711139 2.385810 1.380351 32 H 5.146486 5.145999 5.725306 6.274904 6.269915 33 H 3.384687 4.293882 4.722208 4.435326 3.549046 34 H 3.181953 3.591294 4.973001 5.854827 5.615098 35 H 2.708928 3.937816 4.876124 4.948624 4.037522 36 H 7.235089 8.257728 9.529628 9.937889 9.111985 37 H 8.324839 9.154255 10.513474 11.134177 10.470030 38 H 10.034900 10.648193 12.030621 12.830827 12.334641 39 H 8.106727 8.179912 9.477195 10.591381 10.541757 40 H 5.850896 6.104198 7.452370 8.450256 8.274834 41 H 2.141533 1.078120 2.141855 3.396442 3.861574 42 H 3.896579 3.396266 2.140393 1.079623 2.158392 43 H 3.400836 3.862819 3.371206 2.159206 1.079841 44 H 2.897034 4.195363 5.173841 5.234491 4.261351 45 H 3.443960 4.433396 5.669125 6.124934 5.452035 46 H 3.359985 3.612515 4.717555 5.485690 5.324444 47 H 3.996328 4.611998 5.523550 5.913398 5.448338 48 H 2.664199 3.039433 3.796008 4.215327 3.950241 31 32 33 34 35 31 C 0.000000 32 H 5.728891 0.000000 33 H 2.925580 4.152311 0.000000 34 H 4.416536 5.378298 5.239211 0.000000 35 H 2.802890 7.007278 4.400763 3.492120 0.000000 36 H 7.762260 9.341006 8.022135 5.255917 5.199306 37 H 9.095817 9.397482 9.050100 5.698986 6.827676 38 H 10.983249 10.334124 10.833539 7.059747 8.936302 39 H 9.382303 8.349321 9.757062 4.968032 8.038910 40 H 7.071521 7.170758 7.728608 2.697894 5.585427 41 H 3.358201 5.068308 4.992239 3.153512 4.414093 42 H 3.376696 6.959763 5.208964 6.904063 5.946087 43 H 2.129267 6.949571 3.779223 6.532674 4.528912 44 H 2.970166 5.152667 2.544707 3.532880 2.452080 45 H 4.131234 4.678853 3.707886 2.392782 3.254858 46 H 4.353045 7.437946 6.386682 2.556817 3.053971 47 H 4.501045 8.581294 6.690906 3.842458 2.509452 48 H 3.199714 7.599822 5.770291 3.655820 2.478264 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687326 2.449920 0.000000 39 H 6.302867 4.943190 4.290758 0.000000 40 H 4.767178 4.285363 4.942162 2.466540 0.000000 41 H 8.178044 8.845844 10.140821 7.356073 5.430002 42 H 10.993071 12.212235 13.901580 11.573578 9.471799 43 H 9.607870 11.095385 13.061197 11.490819 9.186482 44 H 5.523353 6.716001 8.683876 7.987837 5.781842 45 H 4.825177 5.497352 7.203629 6.323131 4.276986 46 H 5.801302 6.804470 8.360248 6.285588 3.968297 47 H 5.430124 6.938869 8.819392 7.495759 5.128353 48 H 6.718476 8.073477 9.857989 7.989786 5.623836 41 42 43 44 45 41 H 0.000000 42 H 4.276623 0.000000 43 H 4.940922 2.517808 0.000000 44 H 4.655001 6.243962 4.713559 0.000000 45 H 4.477682 7.181826 6.118647 1.767398 0.000000 46 H 3.373161 6.437499 6.187964 4.651098 4.329882 47 H 4.721939 6.816999 6.074863 4.767990 4.905289 48 H 3.317004 5.104585 4.705741 4.427644 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389725 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4750272452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4351800753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000049 -0.000010 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005130 0.000001629 2 9 0.000002563 0.000003414 0.000001560 3 9 -0.000001035 -0.000002100 -0.000001580 4 8 -0.000001653 -0.000001308 -0.000000662 5 7 0.000005761 0.000000406 -0.000002537 6 7 0.000003600 -0.000002543 0.000001015 7 7 0.000007644 -0.000002264 -0.000001761 8 7 -0.000001796 0.000001232 0.000000290 9 7 -0.000003867 -0.000006588 -0.000002666 10 6 0.000005186 -0.000005642 -0.000000538 11 6 0.000003998 0.000000835 0.000004601 12 6 0.000002078 -0.000001464 -0.000000088 13 6 0.000001120 0.000002018 -0.000000582 14 6 -0.000002606 0.000001029 0.000000416 15 6 -0.000002263 0.000003532 0.000001160 16 6 0.000000779 0.000002293 0.000000090 17 6 -0.000000604 0.000002900 0.000000547 18 6 -0.000000561 0.000001508 0.000000405 19 6 -0.000001614 -0.000005688 -0.000002533 20 6 -0.000001117 -0.000000504 -0.000000143 21 6 -0.000001079 -0.000000110 -0.000001230 22 6 -0.000000166 -0.000002494 -0.000000918 23 6 -0.000003931 -0.000003122 -0.000001657 24 6 -0.000002534 -0.000004219 -0.000001081 25 6 -0.000003657 -0.000001557 -0.000000867 26 6 0.000000018 0.000000763 0.000000893 27 6 -0.000000860 -0.000000130 -0.000000951 28 6 -0.000002011 -0.000000272 0.000002119 29 6 -0.000000118 0.000001305 -0.000000111 30 6 0.000001813 0.000002414 0.000000318 31 6 0.000001640 0.000002617 0.000002672 32 1 0.000005534 -0.000005325 -0.000001268 33 1 0.000005502 0.000000056 0.000000896 34 1 -0.000000599 -0.000001159 -0.000000369 35 1 -0.000000309 0.000004337 0.000001629 36 1 0.000000001 0.000003870 0.000001252 37 1 -0.000000182 0.000001198 0.000000326 38 1 -0.000000838 -0.000001860 -0.000000943 39 1 -0.000004142 -0.000005049 -0.000002276 40 1 -0.000003212 -0.000002070 -0.000001323 41 1 -0.000001516 -0.000001963 -0.000001224 42 1 -0.000000040 0.000001299 0.000000597 43 1 0.000002253 0.000003806 0.000001718 44 1 0.000003251 0.000002211 0.000000993 45 1 0.000002498 0.000000404 0.000000670 46 1 -0.000004671 0.000001439 -0.000000204 47 1 -0.000004660 0.000004035 0.000000760 48 1 -0.000003587 0.000003379 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007644 RMS 0.000002529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001692 RMS 0.000000413 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.74D-10 DEPred=-5.00D-10 R= 7.47D-01 Trust test= 7.47D-01 RLast= 2.55D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00252 0.00348 0.00501 0.00764 Eigenvalues --- 0.00981 0.01127 0.01338 0.01680 0.01770 Eigenvalues --- 0.01840 0.01872 0.01931 0.02116 0.02122 Eigenvalues --- 0.02183 0.02191 0.02226 0.02231 0.02238 Eigenvalues --- 0.02248 0.02257 0.02262 0.02270 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02470 Eigenvalues --- 0.02502 0.02607 0.02647 0.03765 0.04589 Eigenvalues --- 0.04646 0.04987 0.05358 0.05482 0.05605 Eigenvalues --- 0.05697 0.05779 0.05959 0.06487 0.06923 Eigenvalues --- 0.07406 0.08231 0.08545 0.09678 0.12753 Eigenvalues --- 0.15549 0.15722 0.15807 0.15930 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16035 0.16056 0.16112 0.16303 0.16993 Eigenvalues --- 0.19038 0.19545 0.21364 0.22039 0.22410 Eigenvalues --- 0.22740 0.23031 0.23326 0.23688 0.23892 Eigenvalues --- 0.24110 0.24577 0.24686 0.24993 0.25011 Eigenvalues --- 0.25045 0.25383 0.25778 0.25948 0.26424 Eigenvalues --- 0.29437 0.29861 0.30690 0.30993 0.31907 Eigenvalues --- 0.33314 0.34144 0.34681 0.34968 0.35028 Eigenvalues --- 0.35077 0.35170 0.35337 0.35835 0.35950 Eigenvalues --- 0.35963 0.35994 0.36027 0.36040 0.36164 Eigenvalues --- 0.36345 0.36425 0.36487 0.36846 0.38197 Eigenvalues --- 0.39300 0.40308 0.41358 0.42179 0.42918 Eigenvalues --- 0.43378 0.43795 0.46110 0.46148 0.46768 Eigenvalues --- 0.47236 0.47423 0.47653 0.47851 0.48311 Eigenvalues --- 0.48847 0.49332 0.50038 0.52452 0.52813 Eigenvalues --- 0.53314 0.53638 0.54575 0.56174 0.60199 Eigenvalues --- 0.64158 0.66919 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.81808422D-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= 1.99781198D-03 Quartic linear search produced a step of -0.20573. Iteration 1 RMS(Cart)= 0.00002143 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 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54848 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 -0.00000 -0.00000 0.00000 0.00000 2.45920 R14 2.60086 0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92492 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00001 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 -0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 0.00001 0.00001 1.85545 A3 1.91576 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00001 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 0.00000 0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 -0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91423 0.00000 -0.00000 0.00000 0.00000 1.91423 A22 1.92786 -0.00000 -0.00000 0.00000 -0.00000 1.92786 A23 1.86694 -0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 -0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00001 -0.00000 1.93945 A26 1.91448 0.00000 0.00000 -0.00000 0.00000 1.91448 A27 1.94157 0.00000 -0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00001 -0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89431 0.00000 -0.00000 -0.00000 -0.00000 1.89431 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15022 -0.00000 0.00000 -0.00000 -0.00000 2.15022 A41 2.14721 0.00000 -0.00000 0.00000 0.00000 2.14721 A42 1.92938 0.00000 -0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 -0.00000 -0.00000 1.98935 A46 2.08550 0.00000 -0.00000 0.00000 0.00000 2.08550 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 -0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 -0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 -0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 -0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 -0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 -0.00000 0.00000 0.00000 2.07452 A74 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A75 2.06285 -0.00000 -0.00000 0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A79 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 -0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05744 0.00000 -0.00000 0.00000 0.00000 2.05744 A83 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D2 3.13317 0.00000 0.00000 0.00000 0.00001 3.13317 D3 0.00536 0.00000 0.00000 0.00000 0.00001 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23642 -0.00000 0.00000 -0.00001 -0.00001 1.23641 D6 -0.85897 0.00000 0.00001 -0.00002 -0.00001 -0.85898 D7 -2.94167 -0.00000 0.00000 -0.00002 -0.00001 -2.94168 D8 0.00643 -0.00000 -0.00001 -0.00001 -0.00002 0.00641 D9 3.07629 -0.00000 -0.00001 -0.00000 -0.00001 3.07628 D10 -0.00824 0.00000 0.00001 0.00001 0.00002 -0.00822 D11 -3.13761 -0.00000 0.00001 -0.00001 -0.00001 -3.13762 D12 -3.07226 0.00000 0.00001 0.00001 0.00002 -3.07224 D13 0.08155 -0.00000 0.00000 -0.00002 -0.00001 0.08154 D14 -1.35386 0.00000 -0.00001 0.00003 0.00002 -1.35384 D15 2.79088 -0.00000 -0.00001 0.00003 0.00002 2.79090 D16 0.74351 0.00000 -0.00001 0.00004 0.00002 0.74353 D17 1.70177 0.00000 -0.00001 0.00003 0.00003 1.70180 D18 -0.43669 0.00000 -0.00001 0.00004 0.00003 -0.43666 D19 -2.48405 0.00000 -0.00001 0.00004 0.00003 -2.48402 D20 -0.00279 0.00000 0.00000 0.00000 0.00001 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00001 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13515 0.00000 0.00000 0.00000 0.00001 -3.13514 D24 0.00598 -0.00000 -0.00001 -0.00001 -0.00001 0.00597 D25 3.13468 0.00000 -0.00000 0.00002 0.00002 3.13470 D26 -0.00611 0.00000 0.00000 -0.00001 -0.00000 -0.00611 D27 -3.13887 -0.00000 -0.00000 -0.00001 -0.00001 -3.13888 D28 0.01048 0.00000 -0.00000 0.00001 0.00001 0.01048 D29 -3.13890 0.00000 -0.00000 0.00001 0.00000 -3.13889 D30 1.24666 -0.00000 0.00000 0.00001 0.00001 1.24666 D31 -2.92480 -0.00000 -0.00000 0.00001 0.00001 -2.92479 D32 -0.81389 0.00000 0.00000 0.00001 0.00001 -0.81388 D33 -2.92815 0.00000 0.00000 0.00000 0.00001 -2.92815 D34 -0.81643 -0.00000 0.00000 0.00001 0.00001 -0.81642 D35 1.29449 0.00000 0.00000 0.00000 0.00001 1.29449 D36 -0.84441 0.00000 0.00000 0.00000 0.00000 -0.84441 D37 1.26731 -0.00000 0.00000 0.00000 0.00001 1.26732 D38 -2.90496 0.00000 0.00000 0.00000 0.00000 -2.90495 D39 -0.97873 0.00000 0.00000 -0.00000 0.00000 -0.97873 D40 1.14625 0.00000 0.00000 0.00000 0.00000 1.14625 D41 -3.07390 -0.00000 0.00000 -0.00000 -0.00000 -3.07390 D42 -3.08209 -0.00000 0.00000 -0.00001 -0.00000 -3.08209 D43 -0.95711 0.00000 0.00000 -0.00000 0.00000 -0.95711 D44 1.10592 -0.00000 0.00000 -0.00001 -0.00000 1.10592 D45 1.07496 0.00000 0.00000 -0.00000 0.00000 1.07496 D46 -3.08325 0.00000 0.00000 0.00000 0.00000 -3.08325 D47 -1.02022 -0.00000 0.00000 -0.00000 0.00000 -1.02022 D48 0.08375 -0.00000 0.00000 -0.00001 -0.00001 0.08375 D49 -3.06421 -0.00000 -0.00000 -0.00000 -0.00000 -3.06421 D50 2.17270 -0.00000 -0.00000 -0.00000 -0.00000 2.17270 D51 -0.97526 0.00000 -0.00000 -0.00000 -0.00000 -0.97526 D52 -2.00756 -0.00000 0.00000 -0.00001 -0.00001 -2.00757 D53 1.12767 0.00000 0.00000 -0.00000 -0.00000 1.12766 D54 1.01989 -0.00000 0.00001 0.00000 0.00001 1.01990 D55 3.11427 -0.00000 0.00001 0.00000 0.00001 3.11428 D56 -1.07333 -0.00000 0.00001 -0.00000 0.00001 -1.07332 D57 -1.10546 0.00000 0.00001 0.00000 0.00001 -1.10545 D58 0.98891 0.00000 0.00001 0.00001 0.00001 0.98893 D59 3.08451 0.00000 0.00001 0.00000 0.00001 3.08452 D60 3.09578 0.00000 0.00001 0.00000 0.00001 3.09579 D61 -1.09304 0.00000 0.00001 0.00000 0.00001 -1.09302 D62 1.00256 -0.00000 0.00001 -0.00000 0.00001 1.00256 D63 2.29915 -0.00000 -0.00001 0.00001 0.00000 2.29915 D64 -0.85210 0.00000 -0.00000 0.00001 0.00001 -0.85209 D65 -1.84395 0.00000 -0.00001 0.00001 0.00000 -1.84395 D66 1.28799 0.00000 -0.00000 0.00002 0.00001 1.28800 D67 0.24704 0.00000 -0.00001 0.00001 0.00000 0.24705 D68 -2.90420 0.00000 -0.00000 0.00002 0.00001 -2.90419 D69 -0.00997 -0.00000 -0.00000 -0.00001 -0.00001 -0.00998 D70 3.14005 -0.00000 -0.00000 -0.00000 -0.00001 3.14004 D71 3.11391 -0.00000 0.00000 -0.00000 -0.00000 3.11391 D72 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01925 D73 2.94640 -0.00000 0.00001 -0.00001 -0.00000 2.94640 D74 -0.19424 -0.00000 0.00001 -0.00001 -0.00000 -0.19425 D75 -0.20404 -0.00000 0.00000 -0.00001 -0.00001 -0.20405 D76 2.93850 -0.00000 0.00000 -0.00001 -0.00001 2.93849 D77 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D78 -0.01856 -0.00000 -0.00000 -0.00000 -0.00000 -0.01857 D79 -0.00540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D80 3.12209 -0.00000 -0.00000 -0.00000 -0.00000 3.12209 D81 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D82 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D83 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D84 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D85 0.00458 -0.00000 0.00000 -0.00000 -0.00000 0.00458 D86 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D87 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D88 0.01113 0.00000 0.00000 0.00000 0.00000 0.01113 D89 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D90 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D91 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D92 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D93 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D94 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D95 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D96 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D102 -0.01005 0.00000 -0.00000 0.00000 0.00000 -0.01005 D103 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D104 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 0.02898 -0.00000 0.00000 -0.00001 -0.00001 0.02897 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D108 0.00145 0.00000 0.00000 0.00001 0.00001 0.00146 D109 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00448 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12229 0.00000 -0.00000 0.00001 0.00001 3.12230 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01626 0.00000 -0.00000 0.00001 0.00001 -0.01626 D124 -3.13668 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.566494D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902045 8.102133 6.705106 2 9 0 -1.702599 11.028449 3.033228 3 9 0 2.318850 9.176328 -0.076715 4 8 0 1.178292 8.316464 4.488271 5 7 0 1.080179 11.285434 4.982150 6 7 0 2.363723 11.070353 5.335651 7 7 0 2.163379 13.021382 4.213821 8 7 0 -0.479519 7.325991 6.511638 9 7 0 3.574664 4.013378 12.030534 10 6 0 2.969167 12.138529 4.854155 11 6 0 0.981891 12.445074 4.312124 12 6 0 0.046699 10.313324 5.239712 13 6 0 0.063693 9.133645 4.237830 14 6 0 -1.257052 8.317702 4.394711 15 6 0 -1.259660 7.087762 3.486284 16 6 0 -1.426514 7.894116 5.823200 17 6 0 -2.170195 7.374834 8.071399 18 6 0 -0.876668 7.028149 7.795310 19 6 0 2.819459 4.524288 11.314554 20 6 0 0.069485 6.386039 8.712869 21 6 0 -0.207114 6.275969 10.079603 22 6 0 0.688140 5.664670 10.935335 23 6 0 1.889303 5.153182 10.433580 24 6 0 2.179037 5.260828 9.070802 25 6 0 1.273945 5.871855 8.223233 26 6 0 0.190963 9.630623 2.810352 27 6 0 1.220320 9.175153 1.993067 28 6 0 1.315274 9.631974 0.691724 29 6 0 0.419267 10.535618 0.152256 30 6 0 -0.609708 11.000253 0.959556 31 6 0 -0.701823 10.541693 2.258251 32 1 0 4.029061 12.288436 4.976225 33 1 0 0.044370 12.819313 3.935981 34 1 0 0.998551 7.859115 5.327174 35 1 0 -2.084895 8.972550 4.124016 36 1 0 -2.727178 7.231751 8.980948 37 1 0 -1.123416 6.682017 10.483736 38 1 0 0.467988 5.586114 11.989905 39 1 0 3.106826 4.864788 8.684333 40 1 0 1.491689 5.950080 7.168648 41 1 0 1.938788 8.470482 2.379829 42 1 0 0.529067 10.867600 -0.869172 43 1 0 -1.335798 11.712304 0.596468 44 1 0 -0.907823 10.831079 5.207093 45 1 0 0.197697 9.919917 6.242130 46 1 0 -0.407871 6.452269 3.720879 47 1 0 -2.174078 6.514455 3.626888 48 1 0 -1.195171 7.385547 2.441282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846100 0.000000 3 F 8.625818 5.410559 0.000000 4 O 4.648596 4.215632 4.783236 0.000000 5 N 5.381459 3.407080 5.619142 3.011366 0.000000 6 N 6.197907 4.673102 5.734375 3.115639 1.348595 7 N 7.487592 4.506813 5.763447 4.814767 2.185673 8 N 2.551168 5.225271 7.393309 2.797032 4.522077 9 N 9.328765 12.570292 13.221899 9.008044 10.430003 10 C 7.361362 5.135508 5.788871 4.236660 2.076639 11 C 6.298608 3.293764 5.633300 4.137031 1.342893 12 C 3.966338 2.905170 5.892353 2.415082 1.442019 13 C 3.993379 2.856770 4.868558 1.404577 2.493482 14 C 2.844363 3.065990 5.789470 2.437141 3.822979 15 C 3.753291 3.991300 5.464687 2.908143 5.033181 16 C 1.731538 4.205260 7.104985 2.957267 4.300222 17 C 1.712111 6.241051 9.475688 4.993780 5.949889 18 C 2.538531 6.273914 8.763264 4.101112 5.465126 19 C 8.172123 11.460082 12.314752 7.979484 9.425366 20 C 3.975687 7.546561 9.492215 4.775272 6.240500 21 C 4.688791 8.629829 10.860174 6.111134 7.261948 22 C 6.060156 9.845255 11.672883 6.988339 8.196773 23 C 6.749433 10.108696 11.262172 6.771896 8.244833 24 C 6.283862 9.207869 9.951270 5.598034 7.363453 25 C 4.971695 7.898509 8.994472 4.464886 6.312607 26 C 5.203085 2.364142 3.615168 2.348882 2.871552 27 C 6.352053 3.613875 2.343239 2.639158 3.661631 28 C 7.502464 4.066982 1.343606 4.020337 4.604016 29 C 7.739044 3.611813 2.347022 4.929685 4.932231 30 C 6.831197 2.344210 3.602362 4.780325 4.372449 31 C 5.528739 1.356125 4.054719 3.668715 3.338909 32 H 8.279758 6.181806 6.175941 4.913404 3.114795 33 H 6.212987 2.659709 5.877613 4.676159 2.126066 34 H 4.143960 4.754270 5.716665 0.972231 3.444614 35 H 2.843833 2.358536 6.089387 3.348361 4.012919 36 H 2.442867 7.130221 10.549172 6.050904 6.849722 37 H 4.411155 8.645056 11.383932 6.626829 7.504313 38 H 6.754004 10.702921 12.724726 8.014602 9.053488 39 H 7.106636 9.646569 9.796237 5.765435 7.683629 40 H 4.914377 7.286632 7.974219 3.589208 5.780668 41 H 6.502105 4.497758 2.584043 2.246687 3.928516 42 H 8.762992 4.498326 2.586834 5.969254 5.892053 43 H 7.266494 2.557343 4.498978 5.744434 5.025274 44 H 3.697041 2.322996 6.408451 3.345425 2.051632 45 H 3.623132 3.890632 6.706715 2.570730 2.056930 46 H 4.224757 4.805269 5.410843 2.565156 5.211965 47 H 3.539220 4.577212 6.402238 3.902256 5.932045 48 H 4.648346 3.725403 4.679268 3.269572 5.180961 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846361 6.685982 0.000000 9 N 9.802486 12.009865 7.607103 0.000000 10 C 1.318864 1.356006 6.148269 10.857491 0.000000 11 C 2.201574 1.318222 5.760086 11.721341 2.082555 12 C 2.439447 3.586972 3.289204 9.912171 3.467110 13 C 3.200966 4.418569 2.955147 9.963447 4.225040 14 C 4.644617 5.818649 2.463621 10.008920 5.715832 15 C 5.692986 6.888712 3.133391 10.287211 6.727875 16 C 4.969113 6.462684 1.301350 8.865828 6.186768 17 C 6.457367 8.095942 2.300788 7.744516 7.710803 18 C 5.734934 7.614972 1.376318 6.843998 7.039661 19 C 8.877272 11.092857 6.465354 1.159306 9.986784 20 C 6.213850 8.285747 2.455674 5.377982 7.509260 21 C 7.218061 9.248094 3.729226 4.819470 8.471345 22 C 7.961497 10.073544 4.867495 3.501178 9.170315 23 C 7.824760 10.033399 5.070901 2.586476 9.005063 24 C 6.909127 9.155147 4.228727 3.501988 8.105997 25 C 6.045670 8.245133 2.849334 4.821076 7.314074 26 C 3.629166 4.166221 4.411394 11.314355 4.264404 27 C 4.008992 4.540329 5.169752 11.529857 4.475029 28 C 4.973353 4.961103 6.512315 12.854652 5.132642 29 C 5.561873 5.071219 7.179920 13.913649 5.583831 30 C 5.291164 4.729188 6.659037 13.743797 5.410353 31 C 4.375780 4.264094 5.336803 12.506189 4.771244 32 H 2.094340 2.144583 6.878273 10.883305 1.077380 33 H 3.224491 2.146678 6.089750 12.471137 3.140215 34 H 3.489387 5.407900 1.967706 8.146231 4.735026 35 H 5.065475 5.869322 3.314986 10.914990 6.008333 36 H 7.344408 8.953372 3.340410 7.705265 8.576435 37 H 7.610546 9.502757 4.075152 5.620158 8.843921 38 H 8.828917 10.891512 5.825491 3.482324 10.005447 39 H 7.090481 9.349097 4.862098 3.484369 8.221711 40 H 5.507951 7.693211 2.492078 5.632720 6.770283 41 H 3.959391 4.911686 4.922389 10.755369 4.542966 42 H 6.473554 5.757306 8.248430 14.921744 6.350262 43 H 6.046356 5.200305 7.413650 14.632976 6.069785 44 H 3.282803 3.900808 3.764429 10.636403 4.106707 45 H 2.614743 4.194882 2.694384 8.932901 3.811793 46 H 5.622804 7.071603 2.925211 9.532006 6.709863 47 H 6.653399 7.842074 3.442659 10.484497 7.719414 48 H 5.883953 6.795910 4.133220 11.228384 6.764208 11 12 13 14 15 11 C 0.000000 12 C 2.505865 0.000000 13 C 3.437174 1.547804 0.000000 14 C 4.696263 2.529091 1.560366 0.000000 15 C 5.865779 3.896836 2.549848 1.529052 0.000000 16 C 5.366096 2.891951 2.504106 1.499574 2.477745 17 C 7.055149 4.644114 4.772832 3.903955 4.683456 18 C 6.702978 4.263340 4.239464 3.656736 4.326423 19 C 10.730776 8.837695 8.883718 8.882126 9.191975 20 C 7.543935 5.242796 5.251224 4.912995 5.438403 21 C 8.528506 6.307869 6.508914 6.130991 6.725973 22 C 9.482990 7.379807 7.568374 7.321346 7.829908 23 C 9.563855 7.549737 7.587111 7.508773 7.869147 24 C 8.700090 6.689681 6.544540 6.558736 6.808022 25 C 7.654364 5.489461 5.290314 5.200548 5.507837 26 C 3.286643 2.527584 1.516865 2.516089 3.004553 27 C 4.015875 3.635040 2.525563 3.555346 3.568921 28 C 4.596953 4.770505 3.793370 4.696412 4.573059 29 C 4.611623 5.105920 4.334037 5.072240 5.081560 30 C 3.982512 4.384344 3.832072 4.406294 4.702593 31 C 3.267437 3.082458 2.547028 3.133509 3.707950 32 H 3.122629 4.453055 5.120749 6.636857 7.565547 33 H 1.077257 2.824836 3.698058 4.708358 5.895202 34 H 4.696981 2.633784 1.919650 2.483452 3.013864 35 H 4.636700 2.754295 2.157623 1.089690 2.154099 36 H 7.920470 5.584562 5.822656 4.937016 5.689083 37 H 8.702525 6.485009 6.814033 6.306310 7.010529 38 H 10.308140 8.251613 8.534817 8.253745 8.806320 39 H 9.005127 7.135569 6.874241 7.026159 7.143355 40 H 7.113690 4.984646 4.556748 4.566831 4.735403 41 H 4.521813 3.892942 2.721752 3.781069 3.655985 42 H 5.435007 6.152915 5.413377 6.115608 6.037940 43 H 4.440128 5.042634 4.676279 5.094721 5.453736 44 H 2.641395 1.086391 2.182795 2.664392 4.134899 45 H 3.273577 1.087388 2.157174 2.845408 4.211850 46 H 6.180188 4.173875 2.771171 2.157545 1.088315 47 H 6.752920 4.686625 3.498718 2.163836 1.088398 48 H 5.817084 4.236193 2.805027 2.165324 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424276 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598509 5.684694 0.000000 20 C 3.586433 2.530882 1.466092 4.218677 0.000000 21 C 4.714054 3.015639 2.496412 3.708589 1.398779 22 C 5.964572 4.392820 3.763967 2.446794 2.417118 23 C 6.305788 5.195686 4.257530 1.427170 2.791508 24 C 5.520971 4.937979 3.753349 2.446846 2.417524 25 C 4.140312 3.760864 2.478965 3.709557 1.398161 26 C 3.835224 6.192113 5.723855 10.261828 6.736601 27 C 4.828737 7.189079 6.532458 10.539351 7.366092 28 C 6.072034 8.467749 7.876894 11.882574 8.742246 29 C 6.522579 8.911155 8.508705 12.903252 9.519740 30 C 5.828404 8.133701 7.910526 12.685555 9.047991 31 C 4.499300 6.780694 6.560076 11.429139 7.715341 32 H 7.056253 8.494372 7.725544 10.095521 8.029884 33 H 5.475642 7.186677 7.019994 11.443422 8.012884 34 H 2.475521 4.219745 3.209150 7.091227 3.807367 35 H 2.117478 4.259320 4.326536 9.774639 5.691131 36 H 3.478768 1.076096 2.207165 6.598580 2.934011 37 H 4.825106 2.719395 2.721824 4.570812 2.155594 38 H 6.851588 5.051160 4.634888 2.667019 3.396711 39 H 6.157442 5.875625 4.619385 2.667692 3.397125 40 H 3.755718 4.031659 2.676574 4.580872 2.144142 41 H 4.849150 7.104798 6.271726 9.807005 6.924348 42 H 7.579825 9.970920 9.580748 13.925756 10.588254 43 H 6.473447 8.682423 8.600898 13.557696 9.809174 44 H 3.045386 4.662988 4.600230 9.537784 5.744909 45 H 2.630101 3.928178 3.453831 7.855949 4.313848 46 H 2.745234 4.783716 4.141545 8.473292 5.015199 47 H 2.699277 4.527023 4.395781 9.380639 5.560330 48 H 3.427759 5.713931 5.375388 10.150814 6.475429 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782428 2.421227 1.397389 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015871 9.054905 9.002524 7.889283 6.678359 27 C 8.708323 9.621375 9.373689 8.144655 7.051924 28 C 10.085272 11.002925 10.737451 9.490098 8.418067 29 C 10.820775 11.835253 11.697745 10.510026 9.360653 30 C 10.278920 11.387230 11.410102 10.320388 9.088984 31 C 8.922707 10.050330 10.128474 9.088330 7.828925 32 H 8.952061 9.515619 9.234345 8.341188 7.701054 33 H 8.979014 10.029671 10.217247 9.383703 8.255881 34 H 5.152238 6.030208 5.847298 4.707376 3.523096 35 H 6.801958 8.063861 8.378091 7.511903 6.140008 36 H 2.910548 4.235537 5.267114 5.288058 4.293302 37 H 1.080652 2.126187 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399539 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.288987 9.090290 8.710329 7.424872 6.429639 42 H 11.895408 12.901247 12.738014 11.530888 10.401161 43 H 10.988973 12.147526 12.255290 11.215612 9.954354 44 H 6.706816 7.877286 8.208446 7.448802 6.200897 45 H 5.307394 6.354040 6.568983 5.799500 4.633561 46 H 6.364335 7.339613 7.212835 6.060800 4.841134 47 H 6.750063 7.894797 8.043331 7.082188 5.781711 48 H 7.781477 8.868890 8.852924 7.736294 6.466743 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398471 1.382460 0.000000 29 C 2.817199 2.425105 1.382181 0.000000 30 C 2.437705 2.783548 2.376863 1.387951 0.000000 31 C 1.389939 2.373265 2.711139 2.385810 1.380351 32 H 5.146452 5.145948 5.725241 6.274843 6.269866 33 H 3.384712 4.293911 4.722238 4.435356 3.549071 34 H 3.181954 3.591296 4.973002 5.854828 5.615099 35 H 2.708930 3.937821 4.876127 4.948624 4.037519 36 H 7.235080 8.257725 9.529623 9.937879 9.111971 37 H 8.324823 9.154249 10.513465 11.134162 10.470007 38 H 10.034889 10.648191 12.030618 12.830818 12.334623 39 H 8.106732 8.179927 9.477211 10.591394 10.541762 40 H 5.850900 6.104210 7.452384 8.450267 8.274838 41 H 2.141534 1.078120 2.141853 3.396441 3.861574 42 H 3.896579 3.396266 2.140394 1.079623 2.158392 43 H 3.400835 3.862818 3.371206 2.159205 1.079841 44 H 2.897032 4.195359 5.173835 5.234485 4.261345 45 H 3.443957 4.433392 5.669119 6.124928 5.452029 46 H 3.360000 3.612539 4.717577 5.485705 5.324453 47 H 3.996330 4.612008 5.523558 5.913396 5.448330 48 H 2.664198 3.039438 3.796014 4.215328 3.950238 31 32 33 34 35 31 C 0.000000 32 H 5.728853 0.000000 33 H 2.925600 4.152313 0.000000 34 H 4.416536 5.378294 5.239222 0.000000 35 H 2.802888 7.007268 4.400762 3.492129 0.000000 36 H 7.762244 9.341018 8.022095 5.255921 5.199297 37 H 9.095793 9.397479 9.050039 5.698985 6.827666 38 H 10.983229 10.334121 10.833481 7.059746 8.936295 39 H 9.382303 8.349319 9.757047 4.968032 8.038916 40 H 7.071521 7.170755 7.728599 2.697893 5.585433 41 H 3.358202 5.068262 4.992270 3.153515 4.414101 42 H 3.376696 6.959698 5.208994 6.904064 5.946086 43 H 2.129267 6.949526 3.779243 6.532675 4.528907 44 H 2.970160 5.152670 2.544695 3.532882 2.452077 45 H 4.131227 4.678862 3.707874 2.392785 3.254864 46 H 4.353054 7.437950 6.386708 2.556838 3.053972 47 H 4.501039 8.581287 6.690910 3.842480 2.509446 48 H 3.199711 7.599793 5.770304 3.655825 2.478262 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687327 2.449922 0.000000 39 H 6.302865 4.943190 4.290756 0.000000 40 H 4.767174 4.285360 4.942161 2.466542 0.000000 41 H 8.178047 8.845846 10.140828 7.356094 5.430020 42 H 10.993061 12.212220 13.901572 11.573593 9.471811 43 H 9.607851 11.095358 13.061174 11.490821 9.186483 44 H 5.523332 6.715962 8.683838 7.987818 5.781826 45 H 4.825168 5.497322 7.203598 6.323110 4.276969 46 H 5.801302 6.804485 8.360272 6.285624 3.968329 47 H 5.430136 6.938899 8.819432 7.495805 5.128394 48 H 6.718477 8.073486 9.858005 7.989812 5.623858 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655001 6.243956 4.713553 0.000000 45 H 4.477681 7.181820 6.118641 1.767397 0.000000 46 H 3.373190 6.437513 6.187970 4.651103 4.329897 47 H 4.721956 6.816995 6.074850 4.767985 4.905301 48 H 3.317011 5.104586 4.705736 4.427637 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389731 0.0703996 0.0657268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4763695541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4365223584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000041 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000004547 0.000001618 2 9 0.000002661 0.000003900 0.000001523 3 9 -0.000001336 -0.000001980 -0.000001499 4 8 -0.000001189 -0.000001599 -0.000000591 5 7 0.000004388 0.000000113 -0.000000349 6 7 0.000003918 -0.000003468 -0.000000652 7 7 0.000007009 -0.000002120 -0.000000244 8 7 -0.000001910 0.000001669 0.000000295 9 7 -0.000003848 -0.000006565 -0.000002889 10 6 0.000004970 -0.000004372 -0.000000390 11 6 0.000004970 -0.000001026 0.000001542 12 6 0.000002255 -0.000000750 0.000000770 13 6 0.000000547 0.000001651 -0.000000181 14 6 -0.000001463 0.000001955 0.000000762 15 6 -0.000002911 0.000003591 0.000000929 16 6 0.000000877 0.000002301 0.000000791 17 6 -0.000000570 0.000003429 0.000001248 18 6 -0.000000845 0.000000900 0.000000080 19 6 -0.000002099 -0.000005440 -0.000002592 20 6 -0.000001470 -0.000000535 -0.000000343 21 6 -0.000000973 -0.000000233 -0.000000515 22 6 -0.000000877 -0.000002180 -0.000001177 23 6 -0.000003244 -0.000003395 -0.000001532 24 6 -0.000002995 -0.000003863 -0.000001478 25 6 -0.000002921 -0.000002038 -0.000000975 26 6 0.000000395 0.000000758 0.000000479 27 6 -0.000000704 -0.000000496 -0.000000458 28 6 -0.000001977 -0.000000152 0.000001078 29 6 0.000000418 0.000001287 -0.000000028 30 6 0.000001498 0.000002484 0.000000955 31 6 0.000001149 0.000002334 0.000001606 32 1 0.000005552 -0.000005370 -0.000001138 33 1 0.000005811 0.000000666 0.000001155 34 1 -0.000001192 -0.000000719 -0.000000661 35 1 -0.000000069 0.000004116 0.000001564 36 1 -0.000000029 0.000003874 0.000001504 37 1 -0.000000137 0.000001136 0.000000380 38 1 -0.000000963 -0.000001811 -0.000000825 39 1 -0.000003970 -0.000005067 -0.000002427 40 1 -0.000003028 -0.000002153 -0.000001335 41 1 -0.000001747 -0.000001696 -0.000001088 42 1 0.000000047 0.000001267 0.000000536 43 1 0.000002209 0.000003821 0.000001715 44 1 0.000003416 0.000002180 0.000000990 45 1 0.000002539 0.000000183 0.000000571 46 1 -0.000004300 0.000001509 -0.000000107 47 1 -0.000004313 0.000004257 0.000000832 48 1 -0.000003430 0.000003103 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007009 RMS 0.000002429 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 0.000000188 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.61D-10 DEPred=-1.57D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.99D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00252 0.00357 0.00463 0.00686 Eigenvalues --- 0.00902 0.01119 0.01341 0.01680 0.01768 Eigenvalues --- 0.01837 0.01872 0.01929 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02227 0.02233 0.02239 Eigenvalues --- 0.02251 0.02258 0.02263 0.02267 0.02282 Eigenvalues --- 0.02297 0.02307 0.02313 0.02320 0.02463 Eigenvalues --- 0.02538 0.02638 0.02758 0.03810 0.04638 Eigenvalues --- 0.04711 0.04987 0.05378 0.05509 0.05601 Eigenvalues --- 0.05699 0.05965 0.06051 0.06508 0.06995 Eigenvalues --- 0.07415 0.08291 0.08518 0.09604 0.12764 Eigenvalues --- 0.15259 0.15692 0.15888 0.15943 0.15984 Eigenvalues --- 0.15992 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16039 0.16096 0.16110 0.16515 0.17153 Eigenvalues --- 0.18979 0.19769 0.20747 0.22028 0.22323 Eigenvalues --- 0.22754 0.23033 0.23207 0.23658 0.23904 Eigenvalues --- 0.24243 0.24367 0.24654 0.24993 0.25029 Eigenvalues --- 0.25102 0.25378 0.25754 0.26225 0.26509 Eigenvalues --- 0.29349 0.29849 0.30948 0.31358 0.31761 Eigenvalues --- 0.33434 0.34186 0.34674 0.34938 0.35023 Eigenvalues --- 0.35058 0.35143 0.35350 0.35834 0.35933 Eigenvalues --- 0.35952 0.35996 0.36029 0.36036 0.36197 Eigenvalues --- 0.36364 0.36444 0.36541 0.36878 0.38183 Eigenvalues --- 0.39223 0.40620 0.41369 0.42196 0.42918 Eigenvalues --- 0.43414 0.43762 0.46099 0.46128 0.46661 Eigenvalues --- 0.46965 0.47302 0.47597 0.47862 0.48277 Eigenvalues --- 0.48852 0.49341 0.50034 0.52591 0.52757 Eigenvalues --- 0.53584 0.53712 0.54872 0.56497 0.60182 Eigenvalues --- 0.64636 0.67103 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.79869793D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13406816D-03 Quartic linear search produced a step of 1.80655. Iteration 1 RMS(Cart)= 0.00012690 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 3.27213 0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00001 -0.00001 2.65426 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00001 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45920 -0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00001 -0.00000 0.00001 2.94867 R22 2.86646 -0.00000 -0.00001 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83378 -0.00000 -0.00001 0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05678 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 -0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 0.00000 2.60991 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61195 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 0.00000 1.56196 A2 1.85545 -0.00000 0.00001 -0.00001 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12109 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 -0.00000 0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 -0.00001 0.00000 -0.00001 2.13874 A14 2.21692 0.00000 0.00001 -0.00000 0.00001 2.21693 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00001 -0.00001 1.87868 A17 1.88497 -0.00000 0.00000 0.00001 0.00001 1.88498 A18 1.93205 0.00000 -0.00000 -0.00001 -0.00001 1.93204 A19 1.89594 0.00000 0.00000 0.00001 0.00001 1.89595 A20 1.89875 0.00000 -0.00000 -0.00000 -0.00001 1.89875 A21 1.91423 0.00000 0.00001 0.00001 0.00001 1.91425 A22 1.92786 -0.00000 -0.00000 -0.00001 -0.00001 1.92785 A23 1.86694 -0.00000 -0.00000 0.00001 0.00001 1.86695 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90093 A25 1.93945 0.00000 -0.00001 -0.00000 -0.00001 1.93944 A26 1.91448 0.00000 0.00000 -0.00000 0.00000 1.91448 A27 1.94157 -0.00000 0.00000 -0.00001 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00001 0.00000 -0.00000 1.91679 A29 1.87949 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00001 0.00000 0.00001 1.91617 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00001 -0.00000 0.00001 1.91804 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 -0.00001 -0.00000 -0.00001 1.92858 A36 1.89878 -0.00000 -0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 0.00000 0.00000 0.00001 1.89686 A38 1.89431 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15022 -0.00000 -0.00001 -0.00000 -0.00001 2.15021 A41 2.14721 0.00000 0.00001 0.00001 0.00001 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 -0.00000 0.00000 0.00000 1.98935 A46 2.08550 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 -0.00000 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A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07773 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05744 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A84 3.14117 -0.00000 -0.00001 0.00000 -0.00001 3.14116 A85 3.14176 0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 -0.00001 0.00000 -0.00000 0.00041 D2 3.13317 -0.00000 0.00001 -0.00001 0.00000 3.13318 D3 0.00537 -0.00000 0.00001 -0.00001 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 0.00000 -3.12019 D5 1.23641 -0.00000 -0.00002 -0.00004 -0.00006 1.23635 D6 -0.85898 0.00000 -0.00002 -0.00004 -0.00006 -0.85904 D7 -2.94168 -0.00000 -0.00002 -0.00004 -0.00006 -2.94174 D8 0.00641 -0.00000 -0.00003 0.00002 -0.00001 0.00640 D9 3.07628 0.00000 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3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00001 -0.00000 0.00001 3.12231 D122 0.00187 -0.00000 -0.00001 -0.00000 -0.00001 0.00185 D123 -0.01626 -0.00000 0.00001 0.00000 0.00001 -0.01625 D124 -3.13669 -0.00000 -0.00001 -0.00000 -0.00001 -3.13670 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000945 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.043998D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902056 8.102058 6.705063 2 9 0 -1.702526 11.028463 3.033312 3 9 0 2.318853 9.176375 -0.076740 4 8 0 1.178295 8.316345 4.488226 5 7 0 1.080213 11.285393 4.982109 6 7 0 2.363829 11.070259 5.335303 7 7 0 2.163241 13.021475 4.213838 8 7 0 -0.479506 7.325981 6.511641 9 7 0 3.574624 4.013452 12.030634 10 6 0 2.969167 12.138516 4.853855 11 6 0 0.981773 12.445151 4.312309 12 6 0 0.046786 10.313240 5.239734 13 6 0 0.063734 9.133581 4.237824 14 6 0 -1.257042 8.317680 4.394700 15 6 0 -1.259703 7.087764 3.486244 16 6 0 -1.426504 7.894081 5.823183 17 6 0 -2.170215 7.374775 8.071369 18 6 0 -0.876673 7.028126 7.795304 19 6 0 2.819429 4.524343 11.314630 20 6 0 0.069477 6.386042 8.712886 21 6 0 -0.207153 6.275958 10.079612 22 6 0 0.688094 5.664676 10.935363 23 6 0 1.889281 5.153219 10.433635 24 6 0 2.179048 5.260882 9.070867 25 6 0 1.273963 5.871894 8.223279 26 6 0 0.191000 9.630602 2.810362 27 6 0 1.220340 9.175143 1.993050 28 6 0 1.315291 9.632010 0.691724 29 6 0 0.419292 10.535688 0.152297 30 6 0 -0.609660 11.000319 0.959626 31 6 0 -0.701766 10.541718 2.258308 32 1 0 4.029086 12.288409 4.975725 33 1 0 0.044172 12.819421 3.936393 34 1 0 0.998567 7.859021 5.327145 35 1 0 -2.084863 8.972565 4.124027 36 1 0 -2.727215 7.231677 8.980905 37 1 0 -1.123477 6.681980 10.483723 38 1 0 0.467917 5.586107 11.989926 39 1 0 3.106855 4.864866 8.684419 40 1 0 1.491730 5.950130 7.168700 41 1 0 1.938795 8.470437 2.379773 42 1 0 0.529084 10.867702 -0.869123 43 1 0 -1.335739 11.712398 0.596570 44 1 0 -0.907753 10.830968 5.207190 45 1 0 0.197859 9.919824 6.242138 46 1 0 -0.408006 6.452169 3.720892 47 1 0 -2.174198 6.514555 3.626751 48 1 0 -1.195096 7.385576 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846079 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648608 4.215625 4.783246 0.000000 5 N 5.381511 3.406972 5.619088 3.011443 0.000000 6 N 6.198065 4.672918 5.734025 3.115618 1.348592 7 N 7.487596 4.506650 5.763512 4.814941 2.185673 8 N 2.551167 5.225220 7.393344 2.797022 4.522072 9 N 9.328761 12.570223 13.221999 9.008063 10.430001 10 C 7.361470 5.135301 5.788606 4.236732 2.076636 11 C 6.298560 3.293676 5.633510 4.137223 1.342893 12 C 3.966382 2.905157 5.892338 2.415092 1.442021 13 C 3.993397 2.856764 4.868559 1.404572 2.493488 14 C 2.844352 3.065971 5.789487 2.437133 3.822974 15 C 3.753254 3.991285 5.464725 2.908129 5.033181 16 C 1.731537 4.205226 7.105004 2.957262 4.300237 17 C 1.712111 6.241009 9.475715 4.993795 5.949936 18 C 2.538530 6.273859 8.763301 4.101118 5.465144 19 C 8.172120 11.460013 12.314841 7.979498 9.425365 20 C 3.975685 7.546497 9.492269 4.775280 6.240506 21 C 4.688786 8.629762 10.860231 6.111157 7.261976 22 C 6.060152 9.845186 11.672952 6.988363 8.196795 23 C 6.749430 10.108627 11.262251 6.771909 8.244834 24 C 6.283862 9.207805 9.951349 5.598032 7.363431 25 C 4.971695 7.898446 8.994538 4.464876 6.312583 26 C 5.203090 2.364141 3.615168 2.348883 2.871501 27 C 6.352065 3.613874 2.343238 2.639167 3.661593 28 C 7.502468 4.066982 1.343606 4.020344 4.603948 29 C 7.739035 3.611813 2.347024 4.929691 4.932136 30 C 6.831182 2.344211 3.602363 4.780326 4.372334 31 C 5.528730 1.356124 4.054720 3.668712 3.338801 32 H 8.279908 6.181570 6.175522 4.913447 3.114793 33 H 6.212834 2.659707 5.878027 4.676371 2.126062 34 H 4.143982 4.754255 5.716691 0.972231 3.444668 35 H 2.843824 2.358508 6.089392 3.348353 4.012877 36 H 2.442865 7.130178 10.549199 6.050924 6.849781 37 H 4.411149 8.644989 11.383981 6.626861 7.504360 38 H 6.753999 10.702850 12.724796 8.014633 9.053522 39 H 7.106636 9.646507 9.796324 5.765421 7.683590 40 H 4.914378 7.286575 7.974283 3.589172 5.780619 41 H 6.502128 4.497759 2.584038 2.246703 3.928523 42 H 8.762979 4.498325 2.586838 5.969261 5.891954 43 H 7.266470 2.557344 4.498978 5.744435 5.025147 44 H 3.697002 2.323018 6.408478 3.345421 2.051627 45 H 3.623265 3.890644 6.706680 2.570722 2.056940 46 H 4.224654 4.805312 5.411013 2.565210 5.212055 47 H 3.539202 4.577119 6.402237 3.902281 5.932039 48 H 4.648344 3.725405 4.679221 3.269465 5.180882 6 7 8 9 10 6 N 0.000000 7 N 2.259461 0.000000 8 N 4.846436 6.686004 0.000000 9 N 9.802653 12.009945 7.607109 0.000000 10 C 1.318863 1.356007 6.148341 10.857689 0.000000 11 C 2.201574 1.318223 5.760061 11.721305 2.082555 12 C 2.439447 3.586973 3.289140 9.912078 3.467110 13 C 3.200878 4.418622 2.955125 9.963431 4.225006 14 C 4.644581 5.818654 2.463629 10.008939 5.715808 15 C 5.692914 6.888749 3.133446 10.287308 6.727838 16 C 4.969181 6.462695 1.301352 8.865833 6.186822 17 C 6.457570 8.095962 2.300789 7.744511 7.710958 18 C 5.735093 7.614999 1.376318 6.843999 7.039794 19 C 8.877439 11.092929 6.465358 1.159306 9.986975 20 C 6.214016 8.285785 2.455676 5.377982 7.509413 21 C 7.218291 9.248138 3.729228 4.819467 8.471549 22 C 7.961725 10.073601 4.867498 3.501173 9.170531 23 C 7.824930 10.033462 5.070906 2.586476 9.005247 24 C 6.909228 9.155205 4.228733 3.501990 8.106129 25 C 6.045760 8.245177 2.849339 4.821078 7.314184 26 C 3.628929 4.166233 4.411385 11.314358 4.264236 27 C 4.008702 4.540400 5.169771 11.529909 4.474839 28 C 4.973009 4.961127 6.512334 12.854713 5.132369 29 C 5.561524 5.071155 7.179924 13.913683 5.583509 30 C 5.290849 4.729054 6.659021 13.743790 5.410039 31 C 4.375515 4.263983 5.336778 12.506163 4.770993 32 H 2.094341 2.144583 6.878381 10.883620 1.077380 33 H 3.224488 2.146684 6.089664 12.471003 3.140217 34 H 3.489420 5.408035 1.967705 8.146241 4.735118 35 H 5.065409 5.869252 3.314982 10.914991 6.008254 36 H 7.344648 8.953393 3.340412 7.705258 8.576619 37 H 7.610816 9.502797 4.075153 5.620154 8.844147 38 H 8.829179 10.891573 5.825494 3.482316 10.005690 39 H 7.090526 9.349159 4.862103 3.484375 8.221810 40 H 5.507959 7.693247 2.492081 5.632723 6.770336 41 H 3.959152 4.911834 4.922427 10.755453 4.542857 42 H 6.473193 5.757230 8.248437 14.921789 6.349917 43 H 6.046052 5.200113 7.413625 14.632951 6.069454 44 H 3.282823 3.900778 3.764295 10.636241 4.106707 45 H 2.614819 4.194874 2.694341 8.932774 3.811834 46 H 5.622824 7.071781 2.925225 9.532077 6.709951 47 H 6.653366 7.842069 3.442816 10.484737 7.719387 48 H 5.883736 6.795868 4.133237 11.228429 6.764034 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437272 1.547807 0.000000 14 C 4.696286 2.529093 1.560370 0.000000 15 C 5.865850 3.896837 2.549848 1.529050 0.000000 16 C 5.366077 2.891942 2.504103 1.499573 2.477752 17 C 7.055089 4.644117 4.772839 3.903953 4.683458 18 C 6.702928 4.263296 4.239454 3.656739 4.326461 19 C 10.730736 8.837604 8.883699 8.882143 9.192066 20 C 7.543882 5.242726 5.251207 4.913003 5.438466 21 C 8.528439 6.307817 6.508907 6.130996 6.726023 22 C 9.482929 7.379743 7.568365 7.321356 7.829972 23 C 9.563811 7.549650 7.587092 7.508788 7.869231 24 C 8.700061 6.689577 6.544513 6.558755 6.808122 25 C 7.654331 5.489359 5.290284 5.200565 5.507931 26 C 3.286770 2.527576 1.516864 2.516092 3.004560 27 C 4.016071 3.635031 2.525564 3.555360 3.568948 28 C 4.597133 4.770490 3.793370 4.696424 4.573087 29 C 4.611739 5.105905 4.334035 5.072243 5.081576 30 C 3.982547 4.384327 3.832069 4.406290 4.702599 31 C 3.267457 3.082439 2.547023 3.133504 3.707954 32 H 3.122628 4.453056 5.120689 6.636824 7.565484 33 H 1.077258 2.824826 3.698196 4.708383 5.895305 34 H 4.697102 2.633765 1.919645 2.483464 3.013891 35 H 4.636654 2.754295 2.157624 1.089690 2.154096 36 H 7.920398 5.584575 5.822667 4.937012 5.689077 37 H 8.702446 6.484981 6.814034 6.306310 7.010558 38 H 10.308072 8.251559 8.534812 8.253753 8.806376 39 H 9.005113 7.135451 6.874207 7.026181 7.143467 40 H 7.113672 4.984526 4.556705 4.566850 4.735512 41 H 4.522050 3.892942 2.721758 3.781090 3.656016 42 H 5.435118 6.152899 5.413376 6.115610 6.037956 43 H 4.440102 5.042617 4.676275 5.094712 5.453736 44 H 2.641346 1.086391 2.182791 2.664349 4.134864 45 H 3.273537 1.087389 2.157184 2.845458 4.211889 46 H 6.180380 4.173917 2.771232 2.157548 1.088315 47 H 6.752934 4.686629 3.498721 2.163835 1.088399 48 H 5.817121 4.236149 2.804965 2.165317 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424278 0.000000 18 C 2.222938 1.367344 0.000000 19 C 7.716156 6.598504 5.684695 0.000000 20 C 3.586435 2.530880 1.466092 4.218677 0.000000 21 C 4.714056 3.015634 2.496412 3.708588 1.398779 22 C 5.964574 4.392816 3.763969 2.446792 2.417118 23 C 6.305792 5.195683 4.257530 1.427170 2.791508 24 C 5.520977 4.937978 3.753350 2.446845 2.417524 25 C 4.140317 3.760863 2.478965 3.709556 1.398159 26 C 3.835221 6.192115 5.723850 10.261827 6.736596 27 C 4.828750 7.189099 6.532480 10.539397 7.366122 28 C 6.072044 8.467764 7.876914 11.882627 8.742276 29 C 6.522577 8.911152 8.508706 12.903279 9.519748 30 C 5.828391 8.133682 7.910506 12.685544 9.047973 31 C 4.499285 6.780675 6.560049 11.429111 7.715311 32 H 7.056329 8.494595 7.725741 10.095826 8.030118 33 H 5.475568 7.186494 7.019846 11.443283 8.012732 34 H 2.475531 4.219767 3.209162 7.091234 3.807376 35 H 2.117474 4.259310 4.326528 9.774637 5.691125 36 H 3.478769 1.076096 2.207168 6.598575 2.934011 37 H 4.825105 2.719389 2.721824 4.570811 2.155593 38 H 6.851590 5.051155 4.634889 2.667016 3.396711 39 H 6.157447 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031658 2.676572 4.580872 2.144139 41 H 4.849175 7.104836 6.271769 9.807081 6.924403 42 H 7.579823 9.970915 9.580751 13.925793 10.588267 43 H 6.473428 8.682392 8.600867 13.557668 9.809142 44 H 3.045301 4.662896 4.600099 9.537622 5.744758 45 H 2.630155 3.928248 3.453818 7.855827 4.313779 46 H 2.745192 4.783642 4.141523 8.473353 5.015213 47 H 2.699343 4.527099 4.395926 9.380871 5.560518 48 H 3.427762 5.713942 5.375406 10.150854 6.475457 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421225 1.397387 0.000000 25 C 2.408930 2.782369 2.404325 1.382360 0.000000 26 C 8.015869 9.054905 9.002522 7.889278 6.678351 27 C 8.708357 9.621414 9.373730 8.144695 7.051956 28 C 10.085304 11.002965 10.737498 9.490146 8.418106 29 C 10.820782 11.835266 11.697767 10.510053 9.360673 30 C 10.278898 11.387211 11.410089 10.320381 9.088973 31 C 8.922676 10.050300 10.128446 9.088304 7.828898 32 H 8.952371 9.515952 9.234635 8.341400 7.701232 33 H 8.978819 10.029485 10.217104 9.383604 8.255780 34 H 5.152261 6.030228 5.847305 4.707368 3.523083 35 H 6.801946 8.063852 8.378089 7.511907 6.140011 36 H 2.910544 4.235533 5.267110 5.288056 4.293301 37 H 1.080652 2.126188 3.378806 3.862945 3.393164 38 H 2.140307 1.080165 2.151676 3.399212 3.862514 39 H 3.862693 3.399537 2.150673 1.080277 2.141553 40 H 3.386115 3.862002 3.384215 2.136752 1.079667 41 H 8.289049 9.090360 8.710400 7.424938 6.429696 42 H 11.895417 12.901265 12.738044 11.530924 10.401188 43 H 10.988933 12.147488 12.255261 11.215591 9.954332 44 H 6.706672 7.877136 8.208286 7.448637 6.200734 45 H 5.307353 6.353973 6.568871 5.799358 4.633428 46 H 6.364331 7.339630 7.212885 6.060878 4.841201 47 H 6.750230 7.894987 8.043554 7.082432 5.781946 48 H 7.781501 8.868920 8.852961 7.736337 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382459 0.000000 29 C 2.817199 2.425105 1.382183 0.000000 30 C 2.437705 2.783546 2.376863 1.387950 0.000000 31 C 1.389938 2.373263 2.711139 2.385811 1.380353 32 H 5.146226 5.145662 5.724841 6.274401 6.269465 33 H 3.384977 4.294265 4.722627 4.435712 3.549334 34 H 3.181959 3.591316 4.973020 5.854841 5.615102 35 H 2.708926 3.937824 4.876127 4.948615 4.037505 36 H 7.235083 8.257746 9.529637 9.937873 9.111949 37 H 8.324824 9.154281 10.513492 11.134162 10.469980 38 H 10.034890 10.648232 12.030658 12.830829 12.334601 39 H 8.106726 8.179966 9.477264 10.591427 10.541759 40 H 5.850887 6.104237 7.452421 8.450289 8.274832 41 H 2.141536 1.078121 2.141850 3.396440 3.861573 42 H 3.896579 3.396266 2.140397 1.079623 2.158390 43 H 3.400835 3.862817 3.371206 2.159204 1.079841 44 H 2.897054 4.195382 5.173863 5.234519 4.261377 45 H 3.443949 4.433370 5.669091 6.124908 5.452017 46 H 3.360105 3.612690 4.717732 5.485838 5.324558 47 H 3.996299 4.612005 5.523535 5.913335 5.448249 48 H 2.664140 3.039370 3.795968 4.215304 3.950231 31 32 33 34 35 31 C 0.000000 32 H 5.728546 0.000000 33 H 2.925802 4.152315 0.000000 34 H 4.416532 5.378384 5.239334 0.000000 35 H 2.802875 7.007181 4.400716 3.492136 0.000000 36 H 7.762224 9.341285 8.021881 5.255947 5.199286 37 H 9.095761 9.397818 9.049812 5.699017 6.827648 38 H 10.983198 10.334495 10.833272 7.059772 8.936283 39 H 9.382278 8.349486 9.756983 4.968011 8.038924 40 H 7.071496 7.170850 7.728543 2.697851 5.585442 41 H 3.358202 5.068056 4.992626 3.153547 4.414111 42 H 3.376697 6.959215 5.209350 6.904079 5.946075 43 H 2.129269 6.949110 3.779428 6.532674 4.528887 44 H 2.970185 5.152678 2.544608 3.532834 2.452038 45 H 4.131220 4.678921 3.707795 2.392750 3.254922 46 H 4.353144 7.438016 6.386924 2.556898 3.053975 47 H 4.500971 8.581250 6.690918 3.842573 2.509398 48 H 3.199700 7.599564 5.770432 3.655771 2.478292 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687321 2.449923 0.000000 39 H 6.302863 4.943188 4.290753 0.000000 40 H 4.767174 4.285358 4.942158 2.466542 0.000000 41 H 8.178087 8.845908 10.140901 7.356158 5.430067 42 H 10.993053 12.212220 13.901587 11.573638 9.471842 43 H 9.607816 11.095312 13.061132 11.490806 9.186468 44 H 5.523248 6.715835 8.683694 7.987652 5.781662 45 H 4.825250 5.497326 7.203547 6.322942 4.276808 46 H 5.801215 6.804454 8.360277 6.285728 3.968428 47 H 5.430198 6.939028 8.819608 7.496066 5.128646 48 H 6.718487 8.073502 9.858032 7.989859 5.623901 41 42 43 44 45 41 H 0.000000 42 H 4.276621 0.000000 43 H 4.940921 2.517803 0.000000 44 H 4.655022 6.243991 4.713587 0.000000 45 H 4.477661 7.181798 6.118634 1.767394 0.000000 46 H 3.373348 6.437647 6.188059 4.651098 4.329941 47 H 4.721985 6.816928 6.074749 4.767923 4.905381 48 H 3.316923 5.104567 4.705744 4.427604 4.775923 46 47 48 46 H 0.000000 47 H 1.769800 0.000000 48 H 1.768680 1.767121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389760 0.0703994 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4787838472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4389365923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000117 -0.000031 0.000025 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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2016 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2399 2158. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000960 0.000004440 0.000001951 2 9 0.000002498 0.000004378 0.000001973 3 9 -0.000001577 -0.000002048 -0.000001526 4 8 0.000001455 -0.000002664 -0.000000807 5 7 0.000001512 0.000000457 0.000001616 6 7 0.000005293 -0.000003552 -0.000000306 7 7 0.000006411 -0.000002799 0.000002122 8 7 -0.000002625 0.000001267 -0.000000340 9 7 -0.000004183 -0.000006319 -0.000003525 10 6 0.000004838 -0.000002311 -0.000001059 11 6 0.000005927 -0.000004520 -0.000003866 12 6 0.000002779 -0.000000105 0.000001058 13 6 -0.000003059 0.000002446 0.000000338 14 6 0.000001089 0.000003681 0.000000339 15 6 -0.000004301 0.000003020 0.000001619 16 6 0.000000477 0.000002073 0.000002176 17 6 -0.000000647 0.000003758 0.000000825 18 6 -0.000000971 0.000000980 0.000000734 19 6 -0.000001377 -0.000006051 -0.000001362 20 6 -0.000001947 -0.000000442 -0.000000510 21 6 -0.000000911 -0.000000394 0.000000106 22 6 -0.000002607 -0.000001407 -0.000001452 23 6 -0.000002528 -0.000003492 -0.000001301 24 6 -0.000003614 -0.000003277 -0.000002964 25 6 -0.000002069 -0.000002796 -0.000001350 26 6 0.000001824 0.000000890 0.000000833 27 6 -0.000000437 -0.000001646 0.000000268 28 6 -0.000002951 0.000000666 -0.000000368 29 6 0.000001860 0.000001033 0.000000200 30 6 0.000001176 0.000002556 0.000001914 31 6 -0.000000084 0.000002466 -0.000000431 32 1 0.000005677 -0.000005736 -0.000001237 33 1 0.000006402 0.000002519 0.000002376 34 1 -0.000001451 -0.000000789 -0.000001041 35 1 -0.000000306 0.000003919 0.000001371 36 1 0.000000358 0.000003822 0.000001542 37 1 0.000000046 0.000001019 0.000000413 38 1 -0.000001012 -0.000001762 -0.000000455 39 1 -0.000003478 -0.000005172 -0.000002554 40 1 -0.000002764 -0.000002286 -0.000001308 41 1 -0.000001838 -0.000001320 -0.000000587 42 1 0.000000229 0.000001174 0.000000634 43 1 0.000002091 0.000003824 0.000001830 44 1 0.000003820 0.000002709 0.000001132 45 1 0.000002687 -0.000000887 0.000000176 46 1 -0.000003724 0.000001825 -0.000000529 47 1 -0.000003756 0.000004217 0.000001337 48 1 -0.000003270 0.000002635 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000002586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002227 RMS 0.000000468 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 3.93D-10 DEPred=-1.04D-09 R=-3.77D-01 Trust test=-3.77D-01 RLast= 7.32D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00226 0.00230 0.00286 0.00360 0.00644 Eigenvalues --- 0.00871 0.01113 0.01368 0.01682 0.01782 Eigenvalues --- 0.01835 0.01878 0.01929 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02234 0.02241 Eigenvalues --- 0.02251 0.02257 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02324 0.02513 Eigenvalues --- 0.02550 0.02699 0.02782 0.03785 0.04648 Eigenvalues --- 0.04749 0.05026 0.05367 0.05523 0.05616 Eigenvalues --- 0.05698 0.05969 0.06044 0.06510 0.06999 Eigenvalues --- 0.07503 0.08163 0.08529 0.09616 0.12862 Eigenvalues --- 0.15276 0.15683 0.15888 0.15975 0.15991 Eigenvalues --- 0.15996 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16041 0.16098 0.16338 0.16547 0.17181 Eigenvalues --- 0.19014 0.19817 0.20508 0.22029 0.22329 Eigenvalues --- 0.22709 0.23010 0.23428 0.23663 0.23908 Eigenvalues --- 0.24239 0.24409 0.24661 0.24995 0.25048 Eigenvalues --- 0.25109 0.25405 0.25766 0.26210 0.26514 Eigenvalues --- 0.29376 0.29927 0.30973 0.31528 0.31988 Eigenvalues --- 0.33445 0.34285 0.34732 0.34942 0.35029 Eigenvalues --- 0.35054 0.35136 0.35333 0.35835 0.35940 Eigenvalues --- 0.35955 0.35997 0.36030 0.36047 0.36196 Eigenvalues --- 0.36362 0.36464 0.36554 0.36906 0.38232 Eigenvalues --- 0.39221 0.40536 0.41505 0.42205 0.42935 Eigenvalues --- 0.43524 0.44533 0.46111 0.46171 0.46704 Eigenvalues --- 0.47207 0.47493 0.47656 0.47865 0.48316 Eigenvalues --- 0.48874 0.49371 0.50058 0.52597 0.52996 Eigenvalues --- 0.53524 0.53645 0.54758 0.56669 0.60182 Eigenvalues --- 0.65008 0.67142 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.54381624D-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: 0.22853 0.77147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009575 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 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45920 -0.00000 -0.00000 -0.00000 -0.00000 2.45920 R14 2.60086 -0.00000 -0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00001 -0.00000 -0.00001 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83378 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60991 -0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61195 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56196 -0.00000 -0.00000 0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13874 0.00000 0.00001 0.00000 0.00001 2.13875 A14 2.21693 -0.00000 -0.00001 -0.00000 -0.00001 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 -0.00000 0.00001 -0.00000 0.00000 1.87869 A17 1.88498 0.00000 -0.00001 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-5.871948D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102064 6.705079 2 9 0 -1.702579 11.028470 3.033257 3 9 0 2.318825 9.176339 -0.076739 4 8 0 1.178285 8.316426 4.488243 5 7 0 1.080208 11.285409 4.982142 6 7 0 2.363767 11.070298 5.335570 7 7 0 2.163389 13.021379 4.213835 8 7 0 -0.479511 7.326002 6.511643 9 7 0 3.574660 4.013443 12.030586 10 6 0 2.969198 12.138489 4.854090 11 6 0 0.981898 12.445080 4.312173 12 6 0 0.046728 10.313300 5.239715 13 6 0 0.063699 9.133630 4.237822 14 6 0 -1.257055 8.317701 4.394708 15 6 0 -1.259686 7.087770 3.486271 16 6 0 -1.426511 7.894105 5.823195 17 6 0 -2.170215 7.374773 8.071376 18 6 0 -0.876673 7.028130 7.795304 19 6 0 2.819461 4.524339 11.314591 20 6 0 0.069482 6.386039 8.712874 21 6 0 -0.207141 6.275943 10.079600 22 6 0 0.688114 5.664660 10.935342 23 6 0 1.889303 5.153216 10.433605 24 6 0 2.179062 5.260891 9.070836 25 6 0 1.273969 5.871901 8.223257 26 6 0 0.190964 9.630622 2.810349 27 6 0 1.220309 9.175151 1.993051 28 6 0 1.315258 9.631986 0.691713 29 6 0 0.419258 10.535647 0.152263 30 6 0 -0.609705 11.000284 0.959576 31 6 0 -0.701815 10.541711 2.258266 32 1 0 4.029099 12.288381 4.976115 33 1 0 0.044363 12.819341 3.936087 34 1 0 0.998553 7.859093 5.327156 35 1 0 -2.084892 8.972562 4.124027 36 1 0 -2.727209 7.231664 8.980914 37 1 0 -1.123464 6.681958 10.483720 38 1 0 0.467943 5.586084 11.989907 39 1 0 3.106872 4.864885 8.684381 40 1 0 1.491733 5.950147 7.168677 41 1 0 1.938773 8.470466 2.379798 42 1 0 0.529053 10.867639 -0.869163 43 1 0 -1.335790 11.712348 0.596501 44 1 0 -0.907790 10.831061 5.207113 45 1 0 0.197738 9.919885 6.242129 46 1 0 -0.407914 6.452254 3.720863 47 1 0 -2.174119 6.514483 3.626865 48 1 0 -1.195188 7.385564 2.441272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625822 5.410559 0.000000 4 O 4.648610 4.215632 4.783235 0.000000 5 N 5.381515 3.407063 5.619130 3.011381 0.000000 6 N 6.197980 4.673068 5.734299 3.115629 1.348594 7 N 7.487642 4.506791 5.763464 4.814802 2.185673 8 N 2.551168 5.225259 7.393321 2.797030 4.522057 9 N 9.328763 12.570274 13.221949 9.008064 10.429974 10 C 7.361428 5.135473 5.788816 4.236671 2.076638 11 C 6.298648 3.293756 5.633346 4.137071 1.342893 12 C 3.966389 2.905168 5.892349 2.415085 1.442020 13 C 3.993400 2.856770 4.868557 1.404577 2.493483 14 C 2.844357 3.065992 5.789474 2.437136 3.822979 15 C 3.753255 3.991302 5.464696 2.908135 5.033181 16 C 1.731538 4.205260 7.104990 2.957265 4.300228 17 C 1.712111 6.241060 9.475700 4.993797 5.949932 18 C 2.538531 6.273909 8.763279 4.101123 5.465134 19 C 8.172122 11.460064 12.314793 7.979499 9.425337 20 C 3.975685 7.546550 9.492239 4.775284 6.240493 21 C 4.688788 8.629821 10.860204 6.111158 7.261963 22 C 6.060153 9.845244 11.672919 6.988363 8.196777 23 C 6.749431 10.108679 11.262208 6.771911 8.244809 24 C 6.283862 9.207848 9.951301 5.598036 7.363404 25 C 4.971695 7.898490 8.994496 4.464884 6.312562 26 C 5.203099 2.364143 3.615168 2.348881 2.871543 27 C 6.352061 3.613875 2.343239 2.639158 3.661622 28 C 7.502469 4.066981 1.343607 4.020336 4.604002 29 C 7.739051 3.611813 2.347022 4.929685 4.932214 30 C 6.831208 2.344210 3.602362 4.780324 4.372429 31 C 5.528754 1.356125 4.054720 3.668714 3.338890 32 H 8.279831 6.181765 6.175854 4.913409 3.114795 33 H 6.213007 2.659724 5.877705 4.676206 2.126065 34 H 4.143974 4.754265 5.716671 0.972231 3.444611 35 H 2.843830 2.358538 6.089391 3.348357 4.012915 36 H 2.442866 7.130234 10.549184 6.050925 6.849778 37 H 4.411150 8.645053 11.383961 6.626860 7.504351 38 H 6.754000 10.702912 12.724765 8.014632 9.053505 39 H 7.106637 9.646544 9.796268 5.765427 7.683558 40 H 4.914380 7.286611 7.974236 3.589185 5.780598 41 H 6.502114 4.497759 2.584041 2.246689 3.928515 42 H 8.762997 4.498325 2.586835 5.969254 5.892034 43 H 7.266505 2.557342 4.498978 5.744433 5.025253 44 H 3.697088 2.322996 6.408451 3.345426 2.051629 45 H 3.623200 3.890633 6.706710 2.570734 2.056934 46 H 4.224714 4.805279 5.410870 2.565158 5.211978 47 H 3.539169 4.577204 6.402242 3.902254 5.932045 48 H 4.648317 3.725407 4.679266 3.269552 5.180950 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846352 6.685967 0.000000 9 N 9.802485 12.009838 7.607107 0.000000 10 C 1.318864 1.356006 6.148260 10.857488 0.000000 11 C 2.201574 1.318223 5.760065 11.721298 2.082555 12 C 2.439447 3.586973 3.289175 9.912136 3.467110 13 C 3.200944 4.418582 2.955141 9.963450 4.225032 14 C 4.644605 5.818654 2.463626 10.008933 5.715826 15 C 5.692965 6.888724 3.133417 10.287259 6.727865 16 C 4.969124 6.462690 1.301350 8.865831 6.186778 17 C 6.457440 8.095981 2.300788 7.744513 7.710868 18 C 5.734969 7.614981 1.376318 6.843999 7.039690 19 C 8.877271 11.092830 6.465357 1.159306 9.986780 20 C 6.213872 8.285743 2.455675 5.377983 7.509277 21 C 7.218119 9.248110 3.729226 4.819468 8.471395 22 C 7.961544 10.073550 4.867496 3.501175 9.170356 23 C 7.824765 10.033377 5.070904 2.586476 9.005065 24 C 6.909092 9.155102 4.228731 3.501991 8.105962 25 C 6.045637 8.245094 2.849337 4.821079 7.314042 26 C 3.629115 4.166229 4.411393 11.314366 4.264371 27 C 4.008928 4.540347 5.169759 11.529887 4.474990 28 C 4.973280 4.961114 6.512322 12.854686 5.132588 29 C 5.561802 5.071216 7.179925 13.913672 5.583770 30 C 5.291102 4.729173 6.659035 13.743804 5.410296 31 C 4.375727 4.264082 5.336798 12.506188 4.771199 32 H 2.094341 2.144582 6.878271 10.883321 1.077380 33 H 3.224490 2.146680 6.089721 12.471077 3.140215 34 H 3.489373 5.407914 1.967706 8.146246 4.735026 35 H 5.065461 5.869317 3.314984 10.914993 6.008321 36 H 7.344500 8.953424 3.340411 7.705258 8.576518 37 H 7.610634 9.502795 4.075151 5.620154 8.844000 38 H 8.828984 10.891531 5.825492 3.482319 10.005507 39 H 7.090408 9.349029 4.862101 3.484375 8.221642 40 H 5.507874 7.693149 2.492082 5.632723 6.770213 41 H 3.959335 4.911716 4.922402 10.755413 4.542939 42 H 6.473481 5.757301 8.248436 14.921771 6.350197 43 H 6.046298 5.200280 7.413646 14.632975 6.069727 44 H 3.282807 3.900800 3.764393 10.636356 4.106706 45 H 2.614762 4.194881 2.694352 8.932855 3.811803 46 H 5.622794 7.071635 2.925238 9.532061 6.709870 47 H 6.653385 7.842079 3.442703 10.484569 7.719406 48 H 5.883909 6.795913 4.133239 11.228428 6.764178 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437197 1.547804 0.000000 14 C 4.696273 2.529091 1.560366 0.000000 15 C 5.865799 3.896836 2.549847 1.529051 0.000000 16 C 5.366098 2.891952 2.504108 1.499574 2.477744 17 C 7.055171 4.644145 4.772849 3.903954 4.683441 18 C 6.702973 4.263337 4.239470 3.656738 4.326433 19 C 10.730734 8.837660 8.883718 8.882137 9.192019 20 C 7.543915 5.242778 5.251226 4.913000 5.438427 21 C 8.528499 6.307868 6.508925 6.130995 6.725987 22 C 9.482973 7.379796 7.568383 7.321352 7.829931 23 C 9.563818 7.549705 7.587111 7.508782 7.869186 24 C 8.700038 6.689632 6.544532 6.558747 6.808072 25 C 7.654317 5.489414 5.290304 5.200558 5.507883 26 C 3.286674 2.527582 1.516864 2.516091 3.004556 27 C 4.015919 3.635037 2.525562 3.555349 3.568927 28 C 4.596994 4.770500 3.793369 4.696415 4.573066 29 C 4.611654 5.105917 4.334036 5.072243 5.081567 30 C 3.982530 4.384341 3.832071 4.406296 4.702599 31 C 3.267451 3.082454 2.547026 3.133511 3.707954 32 H 3.122629 4.453056 5.120735 6.636848 7.565530 33 H 1.077258 2.824835 3.698092 4.708374 5.895235 34 H 4.696994 2.633771 1.919647 2.483454 3.013874 35 H 4.636700 2.754296 2.157623 1.089690 2.154098 36 H 7.920501 5.584602 5.822677 4.937014 5.689062 37 H 8.702535 6.485027 6.814050 6.306311 7.010529 38 H 10.308132 8.251611 8.534830 8.253750 8.806338 39 H 9.005059 7.135504 6.874225 7.026172 7.143416 40 H 7.113628 4.984580 4.556726 4.566843 4.735463 41 H 4.521863 3.892941 2.721754 3.781074 3.655992 42 H 5.435037 6.152911 5.413376 6.115612 6.037948 43 H 4.440134 5.042631 4.676278 5.094723 5.453741 44 H 2.641382 1.086391 2.182794 2.664388 4.134895 45 H 3.273568 1.087388 2.157176 2.845414 4.211854 46 H 6.180226 4.173881 2.771180 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817103 4.236187 2.805018 2.165323 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015635 2.496411 3.708589 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427170 2.791508 24 C 5.520974 4.937978 3.753350 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192126 5.723861 10.261835 6.736607 27 C 4.828740 7.189092 6.532470 10.539375 7.366109 28 C 6.072037 8.467760 7.876905 11.882601 8.742262 29 C 6.522582 8.911164 8.508713 12.903270 9.519750 30 C 5.828406 8.133709 7.910529 12.685558 9.047993 31 C 4.499302 6.780703 6.560077 11.429136 7.715339 32 H 7.056266 8.494450 7.725585 10.095536 8.029917 33 H 5.475637 7.186674 7.019970 11.443363 8.012845 34 H 2.475523 4.219763 3.209163 7.091239 3.807380 35 H 2.117476 4.259316 4.326533 9.774639 5.691128 36 H 3.478769 1.076096 2.207166 6.598576 2.934009 37 H 4.825104 2.719390 2.721823 4.570812 2.155594 38 H 6.851588 5.051156 4.634888 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031661 2.676575 4.580872 2.144141 41 H 4.849156 7.104814 6.271744 9.807042 6.924373 42 H 7.579828 9.970928 9.580756 13.925778 10.588266 43 H 6.473449 8.682429 8.600898 13.557693 9.809172 44 H 3.045380 4.663008 4.600216 9.537737 5.744879 45 H 2.630110 3.928224 3.453833 7.855904 4.313826 46 H 2.745227 4.783692 4.141551 8.473341 5.015223 47 H 2.699284 4.527006 4.395803 9.380705 5.560371 48 H 3.427758 5.713919 5.375395 10.150852 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015883 9.054917 9.002531 7.889283 6.678357 27 C 8.708346 9.621400 9.373711 8.144672 7.051936 28 C 10.085294 11.002950 10.737475 9.490118 8.418081 29 C 10.820790 11.835269 11.697760 10.510039 9.360663 30 C 10.278925 11.387236 11.410104 10.320388 9.088983 31 C 8.922709 10.050332 10.128471 9.088323 7.828918 32 H 8.952134 9.515684 9.234365 8.341162 7.701031 33 H 8.978979 10.029628 10.217192 9.383643 8.255827 34 H 5.152261 6.030229 5.847310 4.707377 3.523093 35 H 6.801953 8.063857 8.378091 7.511906 6.140011 36 H 2.910543 4.235531 5.267110 5.288055 4.293300 37 H 1.080652 2.126188 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710362 7.424898 6.429659 42 H 11.895423 12.901265 12.738033 11.530904 10.401173 43 H 10.988973 12.147524 12.255287 11.215607 9.954349 44 H 6.706798 7.877259 8.208403 7.448745 6.200844 45 H 5.307394 6.354027 6.568942 5.799436 4.633499 46 H 6.364349 7.339639 7.212879 6.060859 4.841187 47 H 6.750088 7.894834 8.043392 7.082266 5.781785 48 H 7.781488 8.868910 8.852958 7.736338 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425105 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146407 5.145889 5.725161 6.274758 6.269792 33 H 3.384776 4.293991 4.722327 4.435441 3.549140 34 H 3.181954 3.591300 4.973005 5.854831 5.615099 35 H 2.708932 3.937823 4.876130 4.948628 4.037522 36 H 7.235095 8.257740 9.529635 9.937889 9.111980 37 H 8.324839 9.154274 10.513487 11.134177 10.470014 38 H 10.034904 10.648219 12.030646 12.830837 12.334630 39 H 8.106727 8.179939 9.477229 10.591404 10.541759 40 H 5.850891 6.104213 7.452392 8.450271 8.274834 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897031 4.195359 5.173834 5.234486 4.261345 45 H 3.443956 4.433389 5.669114 6.124925 5.452027 46 H 3.360016 3.612562 4.717601 5.485728 5.324472 47 H 3.996328 4.612011 5.523558 5.913394 5.448324 48 H 2.664192 3.039432 3.796012 4.215331 3.950243 31 32 33 34 35 31 C 0.000000 32 H 5.728796 0.000000 33 H 2.925656 4.152313 0.000000 34 H 4.416534 5.378293 5.239238 0.000000 35 H 2.802890 7.007253 4.400768 3.492129 0.000000 36 H 7.762256 9.341119 8.022096 5.255941 5.199293 37 H 9.095799 9.397584 9.050015 5.699013 6.827657 38 H 10.983233 10.334210 10.833441 7.059771 8.936289 39 H 9.382291 8.349253 9.756978 4.968023 8.038921 40 H 7.071509 7.170687 7.728541 2.697870 5.585440 41 H 3.358203 5.068215 4.992348 3.153524 4.414104 42 H 3.376697 6.959606 5.209079 6.904068 5.946089 43 H 2.129267 6.949451 3.779298 6.532674 4.528909 44 H 2.970159 5.152671 2.544673 3.532867 2.452073 45 H 4.131225 4.678877 3.707856 2.392770 3.254870 46 H 4.353070 7.437951 6.386757 2.556857 3.053972 47 H 4.501034 8.581275 6.690928 3.842500 2.509439 48 H 3.199714 7.599751 5.770346 3.655824 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178065 8.845881 10.140868 7.356116 5.430030 42 H 10.993070 12.212235 13.901592 11.573608 9.471819 43 H 9.607859 11.095359 13.061174 11.490813 9.186476 44 H 5.523361 6.715962 8.683820 7.987751 5.781761 45 H 4.825225 5.497348 7.203596 6.323028 4.276884 46 H 5.801271 6.804484 8.360291 6.285696 3.968400 47 H 5.430110 6.938903 8.819460 7.495899 5.128487 48 H 6.718459 8.073486 9.858020 7.989865 5.623907 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940921 2.517806 0.000000 44 H 4.655002 6.243956 4.713554 0.000000 45 H 4.477680 7.181816 6.118639 1.767397 0.000000 46 H 3.373214 6.437536 6.187986 4.651103 4.329903 47 H 4.721962 6.816992 6.074842 4.767978 4.905311 48 H 3.317002 5.104590 4.705742 4.427632 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389736 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4759106173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4360634395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000075 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 0.000004736 0.000001773 2 9 0.000002618 0.000003811 0.000001697 3 9 -0.000001784 -0.000001850 -0.000001189 4 8 -0.000000596 -0.000001460 -0.000000390 5 7 0.000003830 -0.000000842 0.000000330 6 7 0.000004106 -0.000003296 -0.000000649 7 7 0.000006536 -0.000002468 0.000000274 8 7 -0.000001639 0.000001075 -0.000000007 9 7 -0.000003509 -0.000006586 -0.000002999 10 6 0.000005047 -0.000003777 -0.000000625 11 6 0.000005410 -0.000001212 0.000000578 12 6 0.000002644 0.000000123 0.000000577 13 6 -0.000000056 0.000001343 0.000000218 14 6 -0.000000869 0.000002834 0.000000727 15 6 -0.000003369 0.000003156 0.000000749 16 6 -0.000000274 0.000002314 0.000001009 17 6 -0.000000504 0.000003328 0.000000995 18 6 -0.000000964 0.000001341 0.000000415 19 6 -0.000002726 -0.000005427 -0.000002246 20 6 -0.000001574 -0.000000356 -0.000000341 21 6 -0.000000941 -0.000000306 -0.000000188 22 6 -0.000001493 -0.000001860 -0.000000999 23 6 -0.000002574 -0.000003593 -0.000001616 24 6 -0.000003143 -0.000003703 -0.000001974 25 6 -0.000002473 -0.000002277 -0.000001200 26 6 0.000000303 0.000000818 0.000000454 27 6 -0.000000731 -0.000000687 -0.000000283 28 6 -0.000001465 -0.000000031 0.000000024 29 6 0.000000428 0.000001139 0.000000296 30 6 0.000001415 0.000002549 0.000001206 31 6 0.000001137 0.000002424 0.000000986 32 1 0.000005573 -0.000005611 -0.000001177 33 1 0.000005845 0.000001063 0.000001316 34 1 -0.000000991 -0.000000959 -0.000000578 35 1 -0.000000123 0.000004036 0.000001487 36 1 0.000000049 0.000003856 0.000001405 37 1 -0.000000043 0.000001017 0.000000364 38 1 -0.000000970 -0.000001804 -0.000000759 39 1 -0.000003845 -0.000005117 -0.000002458 40 1 -0.000003029 -0.000002210 -0.000001313 41 1 -0.000001805 -0.000001675 -0.000000906 42 1 0.000000148 0.000001250 0.000000514 43 1 0.000002226 0.000003813 0.000001749 44 1 0.000003410 0.000002009 0.000001172 45 1 0.000002637 0.000000091 0.000000398 46 1 -0.000004182 0.000001586 -0.000000143 47 1 -0.000004118 0.000004343 0.000000881 48 1 -0.000003379 0.000003051 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000091 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 DE= -5.38D-10 DEPred=-5.87D-10 R= 9.17D-01 Trust test= 9.17D-01 RLast= 5.74D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00195 0.00253 0.00285 0.00380 0.00648 Eigenvalues --- 0.00856 0.01116 0.01376 0.01684 0.01769 Eigenvalues --- 0.01843 0.01887 0.01932 0.02113 0.02123 Eigenvalues --- 0.02183 0.02191 0.02227 0.02235 0.02239 Eigenvalues --- 0.02250 0.02257 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02324 0.02509 Eigenvalues --- 0.02550 0.02695 0.02824 0.03856 0.04653 Eigenvalues --- 0.04721 0.04964 0.05403 0.05525 0.05619 Eigenvalues --- 0.05699 0.05977 0.06029 0.06524 0.06926 Eigenvalues --- 0.07444 0.08249 0.08557 0.09627 0.12857 Eigenvalues --- 0.15467 0.15687 0.15886 0.15969 0.15982 Eigenvalues --- 0.15995 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16044 0.16105 0.16288 0.16545 0.17218 Eigenvalues --- 0.19137 0.19915 0.20495 0.22030 0.22292 Eigenvalues --- 0.22743 0.23041 0.23099 0.23685 0.23910 Eigenvalues --- 0.24298 0.24450 0.24693 0.24994 0.25054 Eigenvalues --- 0.25105 0.25378 0.25772 0.26132 0.26553 Eigenvalues --- 0.29389 0.29890 0.30968 0.31496 0.31863 Eigenvalues --- 0.33338 0.34124 0.34655 0.34940 0.35037 Eigenvalues --- 0.35081 0.35114 0.35338 0.35834 0.35946 Eigenvalues --- 0.35958 0.35996 0.36033 0.36034 0.36212 Eigenvalues --- 0.36363 0.36449 0.36532 0.36811 0.38326 Eigenvalues --- 0.39067 0.40672 0.41386 0.42228 0.42930 Eigenvalues --- 0.43401 0.44008 0.46112 0.46213 0.46691 Eigenvalues --- 0.47214 0.47484 0.47691 0.47876 0.48325 Eigenvalues --- 0.48854 0.49560 0.50018 0.52500 0.52849 Eigenvalues --- 0.53525 0.53636 0.54683 0.56244 0.60168 Eigenvalues --- 0.64483 0.66927 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.14536929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82921 0.17079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 -0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 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-0.00000 0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02897 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D117 -0.00472 0.00000 -0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 -0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.984305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102042 6.705064 2 9 0 -1.702564 11.028478 3.033280 3 9 0 2.318819 9.176358 -0.076749 4 8 0 1.178284 8.316394 4.488224 5 7 0 1.080218 11.285388 4.982139 6 7 0 2.363791 11.070262 5.335506 7 7 0 2.163370 13.021385 4.213852 8 7 0 -0.479514 7.325992 6.511637 9 7 0 3.574661 4.013492 12.030614 10 6 0 2.969204 12.138469 4.854040 11 6 0 0.981882 12.445083 4.312217 12 6 0 0.046747 10.313271 5.239721 13 6 0 0.063704 9.133611 4.237817 14 6 0 -1.257056 8.317691 4.394701 15 6 0 -1.259696 7.087763 3.486258 16 6 0 -1.426515 7.894090 5.823185 17 6 0 -2.170225 7.374756 8.071364 18 6 0 -0.876679 7.028120 7.795297 19 6 0 2.819462 4.524377 11.314611 20 6 0 0.069477 6.386039 8.712873 21 6 0 -0.207149 6.275950 10.079599 22 6 0 0.688108 5.664680 10.935348 23 6 0 1.889302 5.153241 10.433618 24 6 0 2.179063 5.260907 9.070849 25 6 0 1.273969 5.871905 8.223263 26 6 0 0.190967 9.630618 2.810349 27 6 0 1.220307 9.175150 1.993043 28 6 0 1.315257 9.632003 0.691711 29 6 0 0.419263 10.535677 0.152275 30 6 0 -0.609695 11.000312 0.959596 31 6 0 -0.701806 10.541721 2.258281 32 1 0 4.029111 12.288354 4.976025 33 1 0 0.044332 12.819360 3.936184 34 1 0 0.998555 7.859061 5.327138 35 1 0 -2.084889 8.972558 4.124023 36 1 0 -2.727220 7.231646 8.980901 37 1 0 -1.123475 6.681963 10.483713 38 1 0 0.467935 5.586110 11.989913 39 1 0 3.106877 4.864906 8.684399 40 1 0 1.491735 5.950146 7.168683 41 1 0 1.938767 8.470455 2.379779 42 1 0 0.529060 10.867684 -0.869146 43 1 0 -1.335774 11.712387 0.596533 44 1 0 -0.907774 10.831030 5.207141 45 1 0 0.197775 9.919847 6.242129 46 1 0 -0.407931 6.452239 3.720850 47 1 0 -2.174135 6.514485 3.626847 48 1 0 -1.195191 7.385561 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648617 4.215631 4.783236 0.000000 5 N 5.381525 3.407041 5.619118 3.011394 0.000000 6 N 6.198012 4.673032 5.734230 3.115623 1.348594 7 N 7.487642 4.506758 5.763476 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522051 9 N 9.328763 12.570248 13.221973 9.008064 10.429943 10 C 7.361449 5.135432 5.788763 4.236682 2.076638 11 C 6.298638 3.293736 5.633382 4.137104 1.342893 12 C 3.966397 2.905167 5.892346 2.415086 1.442020 13 C 3.993404 2.856770 4.868557 1.404577 2.493484 14 C 2.844356 3.065993 5.789478 2.437135 3.822978 15 C 3.753248 3.991310 5.464707 2.908129 5.033181 16 C 1.731539 4.205254 7.104996 2.957268 4.300229 17 C 1.712111 6.241048 9.475707 4.993804 5.949935 18 C 2.538531 6.273895 8.763290 4.101128 5.465129 19 C 8.172122 11.460039 12.314814 7.979499 9.425308 20 C 3.975685 7.546532 9.492253 4.775288 6.240480 21 C 4.688787 8.629797 10.860216 6.111163 7.261947 22 C 6.060152 9.845218 11.672934 6.988366 8.196755 23 C 6.749431 10.108655 11.262228 6.771912 8.244784 24 C 6.283863 9.207830 9.951323 5.598036 7.363380 25 C 4.971696 7.898475 8.994516 4.464884 6.312544 26 C 5.203099 2.364143 3.615168 2.348882 2.871533 27 C 6.352064 3.613875 2.343239 2.639158 3.661615 28 C 7.502470 4.066981 1.343607 4.020336 4.603987 29 C 7.739050 3.611813 2.347022 4.929685 4.932192 30 C 6.831205 2.344210 3.602362 4.780324 4.372405 31 C 5.528751 1.356125 4.054720 3.668715 3.338870 32 H 8.279861 6.181718 6.175770 4.913414 3.114795 33 H 6.212978 2.659725 5.877788 4.676249 2.126066 34 H 4.143986 4.754265 5.716674 0.972230 3.444620 35 H 2.843828 2.358538 6.089390 3.348357 4.012911 36 H 2.442866 7.130221 10.549191 6.050932 6.849781 37 H 4.411148 8.645027 11.383970 6.626866 7.504339 38 H 6.753999 10.702883 12.724778 8.014635 9.053483 39 H 7.106638 9.646527 9.796293 5.765425 7.683532 40 H 4.914382 7.286601 7.974258 3.589183 5.780581 41 H 6.502119 4.497759 2.584041 2.246690 3.928515 42 H 8.762996 4.498326 2.586835 5.969254 5.892011 43 H 7.266500 2.557342 4.498978 5.744434 5.025225 44 H 3.697077 2.323004 6.408458 3.345426 2.051628 45 H 3.623228 3.890638 6.706700 2.570728 2.056935 46 H 4.224705 4.805288 5.410892 2.565154 5.211983 47 H 3.539159 4.577209 6.402252 3.902250 5.932044 48 H 4.648313 3.725421 4.679272 3.269540 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685967 0.000000 9 N 9.802483 12.009815 7.607108 0.000000 10 C 1.318864 1.356005 6.148270 10.857488 0.000000 11 C 2.201574 1.318223 5.760055 11.721258 2.082555 12 C 2.439447 3.586974 3.289158 9.912094 3.467110 13 C 3.200928 4.418592 2.955136 9.963439 4.225025 14 C 4.644598 5.818655 2.463627 10.008936 5.715821 15 C 5.692949 6.888733 3.133425 10.287282 6.727857 16 C 4.969137 6.462691 1.301350 8.865832 6.186788 17 C 6.457475 8.095978 2.300788 7.744512 7.710893 18 C 5.734992 7.614977 1.376318 6.843999 7.039708 19 C 8.877271 11.092808 6.465357 1.159306 9.986781 20 C 6.213890 8.285734 2.455675 5.377983 7.509292 21 C 7.218143 9.248094 3.729226 4.819467 8.471412 22 C 7.961561 10.073530 4.867496 3.501174 9.170368 23 C 7.824770 10.033359 5.070904 2.586476 9.005071 24 C 6.909089 9.155090 4.228732 3.501992 8.105964 25 C 6.045640 8.245087 2.849339 4.821080 7.314049 26 C 3.629071 4.166232 4.411392 11.314361 4.264340 27 C 4.008873 4.540362 5.169765 11.529897 4.474953 28 C 4.973213 4.961117 6.512329 12.854699 5.132533 29 C 5.561731 5.071199 7.179929 13.913676 5.583703 30 C 5.291039 4.729144 6.659034 13.743796 5.410232 31 C 4.375678 4.264062 5.336794 12.506176 4.771151 32 H 2.094341 2.144582 6.878288 10.883340 1.077380 33 H 3.224490 2.146680 6.089702 12.471020 3.140215 34 H 3.489377 5.407937 1.967712 8.146245 4.735041 35 H 5.065453 5.869307 3.314983 10.914991 6.008309 36 H 7.344540 8.953418 3.340411 7.705256 8.576546 37 H 7.610666 9.502778 4.075150 5.620153 8.844021 38 H 8.829005 10.891508 5.825492 3.482317 10.005521 39 H 7.090395 9.349019 4.862103 3.484377 8.221638 40 H 5.507867 7.693149 2.492084 5.632724 6.770216 41 H 3.959289 4.911744 4.922412 10.755431 4.542917 42 H 6.473406 5.757280 8.248440 14.921778 6.350123 43 H 6.046236 5.200238 7.413643 14.632961 6.069658 44 H 3.282811 3.900794 3.764361 10.636298 4.106706 45 H 2.614775 4.194879 2.694335 8.932802 3.811810 46 H 5.622784 7.071656 2.925246 9.532088 6.709872 47 H 6.653375 7.842083 3.442717 10.484604 7.719400 48 H 5.883879 6.795919 4.133244 11.228448 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696277 2.529091 1.560367 0.000000 15 C 5.865813 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499574 2.477745 17 C 7.055153 4.644140 4.772849 3.903954 4.683441 18 C 6.702954 4.263321 4.239467 3.656739 4.326439 19 C 10.730695 8.837620 8.883707 8.882139 9.192039 20 C 7.543890 5.242752 5.251220 4.913001 5.438439 21 C 8.528464 6.307840 6.508918 6.130994 6.725997 22 C 9.482934 7.379763 7.568374 7.321352 7.829945 23 C 9.563782 7.549668 7.587101 7.508784 7.869204 24 C 8.700012 6.689595 6.544523 6.558750 6.808092 25 C 7.654297 5.489382 5.290297 5.200562 5.507901 26 C 3.286696 2.527581 1.516864 2.516092 3.004561 27 C 4.015953 3.635035 2.525562 3.555351 3.568934 28 C 4.597023 4.770497 3.793369 4.696418 4.573077 29 C 4.611669 5.105913 4.334036 5.072247 5.081581 30 C 3.982530 4.384337 3.832071 4.406299 4.702612 31 C 3.267453 3.082452 2.547026 3.133512 3.707964 32 H 3.122628 4.453056 5.120723 6.636841 7.565516 33 H 1.077258 2.824836 3.698122 4.708383 5.895263 34 H 4.697014 2.633766 1.919647 2.483458 3.013874 35 H 4.636695 2.754300 2.157624 1.089690 2.154098 36 H 7.920478 5.584597 5.822677 4.937014 5.689061 37 H 8.702497 6.485004 6.814044 6.306309 7.010535 38 H 10.308088 8.251578 8.534820 8.253749 8.806351 39 H 9.005036 7.135466 6.874215 7.026176 7.143439 40 H 7.113618 4.984550 4.556720 4.566848 4.735483 41 H 4.521904 3.892940 2.721754 3.781075 3.655995 42 H 5.435050 6.152907 5.413376 6.115616 6.037963 43 H 4.440122 5.042627 4.676277 5.094726 5.453755 44 H 2.641374 1.086391 2.182794 2.664382 4.134892 45 H 3.273562 1.087388 2.157176 2.845422 4.211858 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752938 4.686625 3.498718 2.163836 1.088399 48 H 5.817121 4.236187 2.805015 2.165323 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714052 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520975 4.937978 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261830 6.736604 27 C 4.828744 7.189096 6.532476 10.539384 7.366115 28 C 6.072041 8.467763 7.876911 11.882612 8.742270 29 C 6.522585 8.911164 8.508714 12.903272 9.519753 30 C 5.828405 8.133704 7.910524 12.685550 9.047988 31 C 4.499300 6.780697 6.560070 11.429124 7.715331 32 H 7.056280 8.494488 7.725616 10.095557 8.029947 33 H 5.475623 7.186632 7.019934 11.443307 8.012803 34 H 2.475531 4.219773 3.209170 7.091238 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207166 6.598575 2.934008 37 H 4.825102 2.719389 2.721822 4.570812 2.155593 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875625 4.619385 2.667693 3.397125 40 H 3.755724 4.031662 2.676576 4.580872 2.144141 41 H 4.849162 7.104823 6.271755 9.807058 6.924386 42 H 7.579831 9.970928 9.580759 13.925783 10.588269 43 H 6.473447 8.682421 8.600891 13.557679 9.809163 44 H 3.045360 4.662981 4.600179 9.537681 5.744834 45 H 2.630118 3.928232 3.453819 7.855852 4.313795 46 H 2.745226 4.783690 4.141556 8.473365 5.015236 47 H 2.699287 4.527009 4.395815 9.380739 5.560392 48 H 3.427759 5.713919 5.375400 10.150870 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002526 7.889281 6.678357 27 C 8.708351 9.621406 9.373719 8.144681 7.051946 28 C 10.085299 11.002957 10.737485 9.490131 8.418094 29 C 10.820788 11.835268 11.697763 10.510046 9.360670 30 C 10.278915 11.387224 11.410097 10.320385 9.088982 31 C 8.922696 10.050318 10.128460 9.088316 7.828912 32 H 8.952172 9.515718 9.234390 8.341179 7.701051 33 H 8.978920 10.029566 10.217140 9.383606 8.255797 34 H 5.152266 6.030232 5.847310 4.707374 3.523092 35 H 6.801948 8.063853 8.378089 7.511906 6.140011 36 H 2.910542 4.235530 5.267109 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289032 9.090341 8.710378 7.424915 6.429675 42 H 11.895422 12.901265 12.738038 11.530913 10.401182 43 H 10.988957 12.147508 12.255274 11.215600 9.954345 44 H 6.706749 7.877206 8.208349 7.448696 6.200799 45 H 5.307365 6.353989 6.568895 5.799386 4.633456 46 H 6.364361 7.339655 7.212900 6.060883 4.841208 47 H 6.750107 7.894859 8.043422 7.082298 5.781813 48 H 7.781497 8.868922 8.852973 7.736355 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425105 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146364 5.145833 5.725081 6.274667 6.269710 33 H 3.384831 4.294064 4.722404 4.435510 3.549192 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708930 3.937822 4.876128 4.948627 4.037521 36 H 7.235094 8.257743 9.529638 9.937888 9.111974 37 H 8.324833 9.154276 10.513489 11.134172 10.470001 38 H 10.034896 10.648224 12.030651 12.830833 12.334616 39 H 8.106726 8.179950 9.477245 10.591415 10.541759 40 H 5.850893 6.104225 7.452407 8.450283 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433382 5.669106 6.124919 5.452024 46 H 3.360028 3.612578 4.717622 5.485750 5.324490 47 H 3.996331 4.612016 5.523567 5.913405 5.448334 48 H 2.664196 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728737 0.000000 33 H 2.925700 4.152312 0.000000 34 H 4.416534 5.378307 5.239261 0.000000 35 H 2.802889 7.007240 4.400767 3.492133 0.000000 36 H 7.762249 9.341164 8.022046 5.255952 5.199291 37 H 9.095784 9.397628 9.049948 5.699021 6.827650 38 H 10.983216 10.334248 10.833369 7.059775 8.936284 39 H 9.382286 8.349260 9.756950 4.968016 8.038923 40 H 7.071508 7.170698 7.728527 2.697864 5.585443 41 H 3.358203 5.068174 4.992420 3.153527 4.414103 42 H 3.376697 6.959504 5.209146 6.904070 5.946089 43 H 2.129267 6.949365 3.779332 6.532674 4.528909 44 H 2.970168 5.152673 2.544659 3.532858 2.452073 45 H 4.131225 4.678887 3.707844 2.392759 3.254887 46 H 4.353083 7.437946 6.386795 2.556857 3.053973 47 H 4.501039 8.581265 6.690944 3.842504 2.509437 48 H 3.199727 7.599720 5.770389 3.655819 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845891 10.140881 7.356134 5.430046 42 H 10.993069 12.212230 13.901589 11.573621 9.471833 43 H 9.607849 11.095340 13.061153 11.490810 9.186478 44 H 5.523334 6.715914 8.683764 7.987702 5.781723 45 H 4.825235 5.497329 7.203560 6.322973 4.276840 46 H 5.801268 6.804491 8.360306 6.285723 3.968423 47 H 5.430112 6.938916 8.819483 7.495935 5.128517 48 H 6.718460 8.073491 9.858031 7.989886 5.623924 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477672 7.181809 6.118638 1.767397 0.000000 46 H 3.373227 6.437559 6.188005 4.651099 4.329900 47 H 4.721966 6.817005 6.074852 4.767972 4.905318 48 H 3.316996 5.104607 4.705763 4.427636 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767870926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369399009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000035 -0.000008 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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000004769 0.000001816 2 9 0.000002606 0.000003657 0.000001712 3 9 -0.000001886 -0.000001810 -0.000001082 4 8 -0.000000494 -0.000001433 -0.000000520 5 7 0.000003698 -0.000000699 0.000000252 6 7 0.000004205 -0.000003320 -0.000000527 7 7 0.000006395 -0.000002743 -0.000000113 8 7 -0.000001447 0.000001166 -0.000000001 9 7 -0.000003345 -0.000006668 -0.000002980 10 6 0.000005136 -0.000003654 -0.000000426 11 6 0.000005312 -0.000001080 0.000000556 12 6 0.000002679 0.000000308 0.000000614 13 6 -0.000000179 0.000001139 0.000000328 14 6 -0.000000830 0.000002750 0.000000714 15 6 -0.000003394 0.000003077 0.000000585 16 6 -0.000000460 0.000002445 0.000000918 17 6 -0.000000415 0.000003352 0.000001043 18 6 -0.000001088 0.000001229 0.000000499 19 6 -0.000003036 -0.000005300 -0.000002276 20 6 -0.000001581 -0.000000365 -0.000000406 21 6 -0.000000931 -0.000000278 -0.000000197 22 6 -0.000001464 -0.000001877 -0.000000891 23 6 -0.000002451 -0.000003661 -0.000001692 24 6 -0.000003113 -0.000003698 -0.000001951 25 6 -0.000002466 -0.000002230 -0.000001195 26 6 0.000000418 0.000000754 0.000000396 27 6 -0.000000818 -0.000000640 -0.000000252 28 6 -0.000001245 -0.000000118 -0.000000178 29 6 0.000000319 0.000001069 0.000000374 30 6 0.000001326 0.000002589 0.000001252 31 6 0.000001223 0.000002603 0.000001033 32 1 0.000005597 -0.000005622 -0.000001076 33 1 0.000005960 0.000001035 0.000001307 34 1 -0.000001156 -0.000000876 -0.000000576 35 1 -0.000000069 0.000004054 0.000001466 36 1 -0.000000004 0.000003816 0.000001424 37 1 -0.000000068 0.000000996 0.000000354 38 1 -0.000000968 -0.000001822 -0.000000785 39 1 -0.000003870 -0.000005124 -0.000002454 40 1 -0.000003045 -0.000002240 -0.000001287 41 1 -0.000001803 -0.000001693 -0.000000883 42 1 0.000000151 0.000001257 0.000000478 43 1 0.000002239 0.000003804 0.000001732 44 1 0.000003515 0.000002002 0.000001196 45 1 0.000002586 0.000000032 0.000000448 46 1 -0.000004166 0.000001592 -0.000000120 47 1 -0.000004105 0.000004383 0.000000885 48 1 -0.000003398 0.000003072 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006668 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000071 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 23 DE= 7.28D-12 DEPred=-2.98D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00211 0.00240 0.00270 0.00337 0.00664 Eigenvalues --- 0.00870 0.01121 0.01391 0.01684 0.01762 Eigenvalues --- 0.01843 0.01895 0.01931 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02235 0.02241 Eigenvalues --- 0.02249 0.02256 0.02262 0.02272 0.02281 Eigenvalues --- 0.02296 0.02311 0.02313 0.02324 0.02534 Eigenvalues --- 0.02606 0.02646 0.02799 0.03863 0.04650 Eigenvalues --- 0.04712 0.04975 0.05412 0.05522 0.05604 Eigenvalues --- 0.05699 0.05964 0.06006 0.06536 0.06896 Eigenvalues --- 0.07433 0.08284 0.08533 0.09604 0.12882 Eigenvalues --- 0.15157 0.15685 0.15878 0.15957 0.15982 Eigenvalues --- 0.15996 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16047 0.16104 0.16135 0.16480 0.17198 Eigenvalues --- 0.19109 0.19795 0.20403 0.22030 0.22266 Eigenvalues --- 0.22759 0.23035 0.23094 0.23699 0.23912 Eigenvalues --- 0.24231 0.24425 0.24687 0.24994 0.25040 Eigenvalues --- 0.25095 0.25417 0.25771 0.26184 0.26573 Eigenvalues --- 0.29338 0.29890 0.30937 0.31386 0.31860 Eigenvalues --- 0.33281 0.34177 0.34651 0.34932 0.35031 Eigenvalues --- 0.35072 0.35110 0.35340 0.35834 0.35939 Eigenvalues --- 0.35953 0.35995 0.36031 0.36034 0.36199 Eigenvalues --- 0.36357 0.36446 0.36531 0.36790 0.38260 Eigenvalues --- 0.39007 0.40646 0.41378 0.42248 0.42926 Eigenvalues --- 0.43352 0.43894 0.46113 0.46209 0.46687 Eigenvalues --- 0.47076 0.47368 0.47611 0.47894 0.48274 Eigenvalues --- 0.48855 0.49291 0.50016 0.52564 0.52754 Eigenvalues --- 0.53389 0.53699 0.54587 0.56044 0.60165 Eigenvalues --- 0.64365 0.66912 1.28672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.13807911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11293263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 -0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10353 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D3 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85902 -0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 -0.00000 -0.00000 3.07628 D10 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D11 -3.13763 0.00000 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-0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.993530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102061 6.705075 2 9 0 -1.702574 11.028469 3.033264 3 9 0 2.318832 9.176352 -0.076736 4 8 0 1.178286 8.316413 4.488238 5 7 0 1.080207 11.285403 4.982139 6 7 0 2.363774 11.070287 5.335533 7 7 0 2.163369 13.021386 4.213835 8 7 0 -0.479513 7.325996 6.511641 9 7 0 3.574659 4.013453 12.030593 10 6 0 2.969193 12.138487 4.854059 11 6 0 0.981881 12.445085 4.312191 12 6 0 0.046734 10.313288 5.239718 13 6 0 0.063701 9.133622 4.237821 14 6 0 -1.257055 8.317696 4.394706 15 6 0 -1.259686 7.087765 3.486267 16 6 0 -1.426513 7.894098 5.823192 17 6 0 -2.170218 7.374772 8.071374 18 6 0 -0.876676 7.028127 7.795303 19 6 0 2.819460 4.524347 11.314596 20 6 0 0.069480 6.386038 8.712874 21 6 0 -0.207139 6.275954 10.079603 22 6 0 0.688117 5.664675 10.935346 23 6 0 1.889301 5.153221 10.433609 24 6 0 2.179055 5.260883 9.070838 25 6 0 1.273962 5.871890 8.223256 26 6 0 0.190967 9.630620 2.810351 27 6 0 1.220313 9.175152 1.993052 28 6 0 1.315265 9.631996 0.691717 29 6 0 0.419267 10.535661 0.152270 30 6 0 -0.609697 11.000295 0.959585 31 6 0 -0.701810 10.541713 2.258272 32 1 0 4.029097 12.288377 4.976062 33 1 0 0.044337 12.819355 3.936135 34 1 0 0.998555 7.859081 5.327151 35 1 0 -2.084891 8.972557 4.124025 36 1 0 -2.727211 7.231664 8.980913 37 1 0 -1.123458 6.681978 10.483722 38 1 0 0.467949 5.586108 11.989912 39 1 0 3.106862 4.864870 8.684382 40 1 0 1.491722 5.950127 7.168675 41 1 0 1.938776 8.470466 2.379796 42 1 0 0.529065 10.867660 -0.869153 43 1 0 -1.335781 11.712362 0.596514 44 1 0 -0.907787 10.831046 5.207125 45 1 0 0.197753 9.919871 6.242130 46 1 0 -0.407917 6.452247 3.720862 47 1 0 -2.174121 6.514481 3.626857 48 1 0 -1.195182 7.385559 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648612 4.215631 4.783234 0.000000 5 N 5.381513 3.407051 5.619120 3.011389 0.000000 6 N 6.197991 4.673048 5.734254 3.115624 1.348595 7 N 7.487635 4.506771 5.763459 4.814817 2.185673 8 N 2.551168 5.225255 7.393327 2.797032 4.522059 9 N 9.328763 12.570264 13.221953 9.008062 10.429969 10 C 7.361433 5.135450 5.788779 4.236676 2.076638 11 C 6.298635 3.293745 5.633359 4.137089 1.342893 12 C 3.966387 2.905168 5.892346 2.415086 1.442020 13 C 3.993399 2.856769 4.868557 1.404578 2.493483 14 C 2.844358 3.065991 5.789478 2.437136 3.822978 15 C 3.753256 3.991304 5.464704 2.908132 5.033180 16 C 1.731539 4.205257 7.104994 2.957267 4.300228 17 C 1.712111 6.241053 9.475704 4.993799 5.949930 18 C 2.538531 6.273903 8.763284 4.101125 5.465133 19 C 8.172122 11.460054 12.314797 7.979498 9.425333 20 C 3.975686 7.546542 9.492244 4.775285 6.240492 21 C 4.688788 8.629809 10.860205 6.111157 7.261954 22 C 6.060153 9.845232 11.672920 6.988361 8.196768 23 C 6.749431 10.108670 11.262213 6.771910 8.244806 24 C 6.283862 9.207844 9.951309 5.598038 7.363408 25 C 4.971695 7.898487 8.994504 4.464887 6.312568 26 C 5.203098 2.364142 3.615168 2.348881 2.871536 27 C 6.352063 3.613875 2.343239 2.639157 3.661615 28 C 7.502470 4.066980 1.343607 4.020335 4.603990 29 C 7.739052 3.611813 2.347022 4.929684 4.932199 30 C 6.831206 2.344210 3.602362 4.780324 4.372414 31 C 5.528751 1.356124 4.054720 3.668714 3.338878 32 H 8.279841 6.181738 6.175798 4.913410 3.114795 33 H 6.212986 2.659727 5.877749 4.676231 2.126066 34 H 4.143979 4.754265 5.716672 0.972230 3.444617 35 H 2.843829 2.358537 6.089393 3.348358 4.012912 36 H 2.442867 7.130226 10.549188 6.050927 6.849775 37 H 4.411151 8.645038 11.383960 6.626857 7.504338 38 H 6.754001 10.702897 12.724765 8.014628 9.053492 39 H 7.106637 9.646541 9.796278 5.765430 7.683566 40 H 4.914379 7.286612 7.974248 3.589192 5.780611 41 H 6.502117 4.497759 2.584041 2.246688 3.928512 42 H 8.762998 4.498326 2.586835 5.969253 5.892019 43 H 7.266502 2.557342 4.498978 5.744433 5.025236 44 H 3.697076 2.323000 6.408453 3.345426 2.051628 45 H 3.623208 3.890636 6.706703 2.570732 2.056935 46 H 4.224713 4.805282 5.410884 2.565155 5.211980 47 H 3.539172 4.577204 6.402249 3.902252 5.932044 48 H 4.648321 3.725413 4.679271 3.269545 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846362 6.685972 0.000000 9 N 9.802498 12.009842 7.607107 0.000000 10 C 1.318864 1.356005 6.148270 10.857504 0.000000 11 C 2.201574 1.318223 5.760064 11.721290 2.082555 12 C 2.439447 3.586973 3.289170 9.912122 3.467110 13 C 3.200934 4.418585 2.955140 9.963445 4.225027 14 C 4.644600 5.818653 2.463627 10.008932 5.715822 15 C 5.692954 6.888725 3.133419 10.287263 6.727858 16 C 4.969131 6.462690 1.301350 8.865830 6.186783 17 C 6.457456 8.095976 2.300788 7.744513 7.710878 18 C 5.734984 7.614981 1.376318 6.843998 7.039702 19 C 8.877284 11.092833 6.465356 1.159306 9.986795 20 C 6.213888 8.285745 2.455675 5.377983 7.509291 21 C 7.218131 9.248102 3.729225 4.819468 8.471404 22 C 7.961556 10.073544 4.867495 3.501175 9.170366 23 C 7.824779 10.033380 5.070903 2.586476 9.005081 24 C 6.909110 9.155115 4.228730 3.501991 8.105984 25 C 6.045657 8.245108 2.849338 4.821079 7.314065 26 C 3.629087 4.166225 4.411393 11.314362 4.264350 27 C 4.008892 4.540346 5.169762 11.529887 4.474963 28 C 4.973236 4.961105 6.512325 12.854687 5.132550 29 C 5.561757 5.071196 7.179927 13.913671 5.583726 30 C 5.291063 4.729149 6.659036 13.743799 5.410256 31 C 4.375697 4.264066 5.336797 12.506183 4.771170 32 H 2.094341 2.144582 6.878285 10.883349 1.077380 33 H 3.224491 2.146679 6.089717 12.471059 3.140215 34 H 3.489375 5.407926 1.967710 8.146244 4.735034 35 H 5.065456 5.869310 3.314984 10.914991 6.008314 36 H 7.344518 8.953417 3.340411 7.705257 8.576529 37 H 7.610643 9.502779 4.075150 5.620154 8.844003 38 H 8.828994 10.891519 5.825491 3.482319 10.005513 39 H 7.090428 9.349050 4.862101 3.484375 8.221668 40 H 5.507897 7.693173 2.492083 5.632723 6.770242 41 H 3.959302 4.911723 4.922407 10.755415 4.542920 42 H 6.473434 5.757279 8.248439 14.921770 6.350149 43 H 6.046260 5.200251 7.413645 14.632968 6.069685 44 H 3.282809 3.900797 3.764381 10.636334 4.106706 45 H 2.614770 4.194881 2.694349 8.932837 3.811808 46 H 5.622787 7.071643 2.925238 9.532064 6.709869 47 H 6.653378 7.842078 3.442707 10.484578 7.719401 48 H 5.883889 6.795911 4.133240 11.228429 6.764164 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865804 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891950 2.504108 1.499574 2.477745 17 C 7.055158 4.644139 4.772847 3.903955 4.683443 18 C 6.702965 4.263330 4.239469 3.656739 4.326435 19 C 10.730726 8.837646 8.883713 8.882136 9.192022 20 C 7.543908 5.242769 5.251223 4.913000 5.438430 21 C 8.528481 6.307852 6.508919 6.130994 6.725992 22 C 9.482956 7.379780 7.568377 7.321352 7.829936 23 C 9.563810 7.549692 7.587107 7.508782 7.869189 24 C 8.700041 6.689624 6.544530 6.558747 6.808074 25 C 7.654322 5.489409 5.290305 5.200559 5.507884 26 C 3.286683 2.527581 1.516864 2.516092 3.004558 27 C 4.015933 3.635035 2.525562 3.555351 3.568932 28 C 4.597004 4.770497 3.793368 4.696417 4.573073 29 C 4.611657 5.105914 4.334036 5.072246 5.081575 30 C 3.982525 4.384338 3.832071 4.406298 4.702606 31 C 3.267449 3.082453 2.547026 3.133512 3.707958 32 H 3.122628 4.453056 5.120727 6.636843 7.565520 33 H 1.077257 2.824837 3.698109 4.708380 5.895250 34 H 4.697005 2.633769 1.919647 2.483456 3.013874 35 H 4.636696 2.754298 2.157624 1.089690 2.154098 36 H 7.920485 5.584596 5.822675 4.937015 5.689065 37 H 8.702509 6.485009 6.814043 6.306310 7.010534 38 H 10.308109 8.251592 8.534822 8.253749 8.806343 39 H 9.005069 7.135500 6.874226 7.026172 7.143417 40 H 7.113644 4.984581 4.556731 4.566844 4.735462 41 H 4.521880 3.892939 2.721754 3.781076 3.655996 42 H 5.435038 6.152908 5.413376 6.115615 6.037957 43 H 4.440123 5.042628 4.676277 5.094724 5.453748 44 H 2.641378 1.086391 2.182793 2.664384 4.134893 45 H 3.273565 1.087388 2.157177 2.845419 4.211856 46 H 6.180237 4.173880 2.771181 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236186 2.805016 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015636 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261831 6.736605 27 C 4.828743 7.189093 6.532472 10.539375 7.366110 28 C 6.072039 8.467761 7.876907 11.882602 8.742264 29 C 6.522584 8.911164 8.508714 12.903268 9.519751 30 C 5.828406 8.133707 7.910527 12.685554 9.047991 31 C 4.499301 6.780700 6.560074 11.429131 7.715336 32 H 7.056274 8.494467 7.725604 10.095564 8.029940 33 H 5.475631 7.186650 7.019954 11.443345 8.012829 34 H 2.475527 4.219767 3.209166 7.091237 3.807382 35 H 2.117476 4.259315 4.326532 9.774638 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719392 2.721822 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580872 2.144142 41 H 4.849159 7.104818 6.271749 9.807044 6.924377 42 H 7.579830 9.970928 9.580758 13.925777 10.588267 43 H 6.473448 8.682425 8.600895 13.557686 9.809168 44 H 3.045370 4.662991 4.600199 9.537716 5.744861 45 H 2.630115 3.928224 3.453828 7.855886 4.313816 46 H 2.745226 4.783693 4.141551 8.473344 5.015225 47 H 2.699286 4.527013 4.395809 9.380715 5.560379 48 H 3.427759 5.713922 5.375397 10.150854 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054912 9.002528 7.889283 6.678359 27 C 8.708345 9.621398 9.373712 8.144675 7.051941 28 C 10.085292 11.002949 10.737476 9.490122 8.418087 29 C 10.820786 11.835266 11.697760 10.510042 9.360667 30 C 10.278919 11.387229 11.410100 10.320388 9.088984 31 C 8.922702 10.050324 10.128466 9.088322 7.828918 32 H 8.952154 9.515706 9.234392 8.341194 7.701062 33 H 8.978949 10.029599 10.217175 9.383639 8.255826 34 H 5.152260 6.030227 5.847308 4.707377 3.523096 35 H 6.801950 8.063855 8.378090 7.511905 6.140011 36 H 2.910544 4.235532 5.267109 5.288054 4.293299 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090328 8.710365 7.424904 6.429666 42 H 11.895420 12.901262 12.738033 11.530907 10.401178 43 H 10.988964 12.147515 12.255281 11.215606 9.954349 44 H 6.706773 7.877234 8.208382 7.448731 6.200832 45 H 5.307378 6.354009 6.568926 5.799424 4.633491 46 H 6.364352 7.339642 7.212881 6.060859 4.841187 47 H 6.750099 7.894846 8.043401 7.082272 5.781789 48 H 7.781491 8.868913 8.852959 7.736337 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146380 5.145851 5.725108 6.274700 6.269742 33 H 3.384807 4.294030 4.722367 4.435477 3.549167 34 H 3.181954 3.591300 4.973005 5.854831 5.615099 35 H 2.708933 3.937825 4.876131 4.948630 4.037524 36 H 7.235094 8.257741 9.529636 9.937889 9.111978 37 H 8.324832 9.154270 10.513483 11.134171 10.470005 38 H 10.034896 10.648216 12.030643 12.830831 12.334621 39 H 8.106729 8.179945 9.477236 10.591410 10.541762 40 H 5.850897 6.104222 7.452402 8.450280 8.274840 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897034 4.195361 5.173836 5.234489 4.261349 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360022 3.612572 4.717613 5.485740 5.324482 47 H 3.996329 4.612014 5.523564 5.913400 5.448329 48 H 2.664194 3.039434 3.796018 4.215341 3.950252 31 32 33 34 35 31 C 0.000000 32 H 5.728761 0.000000 33 H 2.925681 4.152312 0.000000 34 H 4.416534 5.378300 5.239253 0.000000 35 H 2.802891 7.007245 4.400769 3.492131 0.000000 36 H 7.762252 9.341139 8.022066 5.255945 5.199292 37 H 9.095788 9.397599 9.049975 5.699012 6.827654 38 H 10.983222 10.334229 10.833404 7.059769 8.936287 39 H 9.382293 8.349289 9.756984 4.968024 8.038921 40 H 7.071514 7.170722 7.728553 2.697876 5.585441 41 H 3.358203 5.068184 4.992387 3.153524 4.414106 42 H 3.376697 6.959541 5.209113 6.904068 5.946092 43 H 2.129267 6.949399 3.779315 6.532674 4.528910 44 H 2.970163 5.152672 2.544666 3.532863 2.452073 45 H 4.131225 4.678883 3.707850 2.392765 3.254879 46 H 4.353076 7.437946 6.386779 2.556856 3.053972 47 H 4.501036 8.581268 6.690937 3.842502 2.509437 48 H 3.199721 7.599730 5.770370 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178069 8.845880 10.140868 7.356124 5.430040 42 H 10.993070 12.212229 13.901586 11.573615 9.471828 43 H 9.607855 11.095347 13.061162 11.490815 9.186481 44 H 5.523344 6.715933 8.683791 7.987740 5.781756 45 H 4.825225 5.497332 7.203576 6.323018 4.276882 46 H 5.801272 6.804488 8.360295 6.285696 3.968397 47 H 5.430117 6.938915 8.819473 7.495903 5.128487 48 H 6.718463 8.073490 9.858024 7.989864 5.623904 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655003 6.243960 4.713558 0.000000 45 H 4.477674 7.181812 6.118638 1.767398 0.000000 46 H 3.373223 6.437549 6.187996 4.651100 4.329902 47 H 4.721967 6.817000 6.074847 4.767975 4.905316 48 H 3.317001 5.104600 4.705753 4.427634 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389739 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4765316308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4366844368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000018 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004729 0.000001728 2 9 0.000002516 0.000003828 0.000001767 3 9 -0.000002072 -0.000001706 -0.000000926 4 8 -0.000000857 -0.000001159 -0.000000441 5 7 0.000004064 -0.000001061 0.000000302 6 7 0.000004076 -0.000003022 -0.000000149 7 7 0.000006176 -0.000002296 0.000000607 8 7 -0.000001322 0.000000994 0.000000193 9 7 -0.000003401 -0.000006614 -0.000002936 10 6 0.000005156 -0.000004246 -0.000001158 11 6 0.000005589 -0.000000687 0.000000352 12 6 0.000002674 0.000000343 0.000000573 13 6 0.000000202 0.000000714 0.000000353 14 6 -0.000000852 0.000002758 0.000000823 15 6 -0.000003342 0.000002979 0.000000574 16 6 -0.000000623 0.000002567 0.000000894 17 6 -0.000000306 0.000003232 0.000001031 18 6 -0.000001000 0.000001302 0.000000297 19 6 -0.000002785 -0.000005463 -0.000002189 20 6 -0.000001562 -0.000000379 -0.000000364 21 6 -0.000000948 -0.000000275 -0.000000376 22 6 -0.000001569 -0.000001840 -0.000000874 23 6 -0.000002509 -0.000003610 -0.000001744 24 6 -0.000003074 -0.000003724 -0.000002011 25 6 -0.000002623 -0.000002131 -0.000001169 26 6 0.000000367 0.000000832 0.000000386 27 6 -0.000000779 -0.000000589 -0.000000436 28 6 -0.000001019 -0.000000300 -0.000000274 29 6 0.000000266 0.000001160 0.000000485 30 6 0.000001393 0.000002591 0.000001053 31 6 0.000001188 0.000002514 0.000000951 32 1 0.000005572 -0.000005643 -0.000001128 33 1 0.000005805 0.000000874 0.000001245 34 1 -0.000001117 -0.000000982 -0.000000530 35 1 -0.000000066 0.000004113 0.000001440 36 1 -0.000000041 0.000003893 0.000001388 37 1 -0.000000063 0.000001010 0.000000361 38 1 -0.000000940 -0.000001835 -0.000000753 39 1 -0.000003870 -0.000005108 -0.000002424 40 1 -0.000003046 -0.000002215 -0.000001260 41 1 -0.000001832 -0.000001711 -0.000000905 42 1 0.000000137 0.000001262 0.000000492 43 1 0.000002269 0.000003799 0.000001735 44 1 0.000003396 0.000001992 0.000001227 45 1 0.000002607 0.000000038 0.000000455 46 1 -0.000004164 0.000001579 -0.000000095 47 1 -0.000004139 0.000004360 0.000000891 48 1 -0.000003431 0.000003135 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000002403 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 0.000000067 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 24 DE= -5.37D-11 DEPred=-9.99D-12 R= 5.37D+00 Trust test= 5.37D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00169 0.00269 0.00282 0.00350 0.00670 Eigenvalues --- 0.00847 0.01120 0.01381 0.01686 0.01736 Eigenvalues --- 0.01837 0.01886 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02235 0.02239 Eigenvalues --- 0.02249 0.02257 0.02261 0.02270 0.02281 Eigenvalues --- 0.02296 0.02310 0.02312 0.02324 0.02528 Eigenvalues --- 0.02559 0.02647 0.02831 0.03889 0.04646 Eigenvalues --- 0.04742 0.04953 0.05420 0.05503 0.05605 Eigenvalues --- 0.05699 0.05937 0.05985 0.06542 0.06888 Eigenvalues --- 0.07426 0.08251 0.08518 0.09595 0.12868 Eigenvalues --- 0.15195 0.15688 0.15853 0.15907 0.15982 Eigenvalues --- 0.15996 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16048 0.16064 0.16105 0.16497 0.17162 Eigenvalues --- 0.19186 0.19735 0.20472 0.22024 0.22200 Eigenvalues --- 0.22769 0.22953 0.23050 0.23703 0.23912 Eigenvalues --- 0.24235 0.24415 0.24682 0.24994 0.25040 Eigenvalues --- 0.25084 0.25425 0.25768 0.26217 0.26660 Eigenvalues --- 0.29334 0.29902 0.30796 0.31328 0.32082 Eigenvalues --- 0.33267 0.34112 0.34643 0.34941 0.35028 Eigenvalues --- 0.35095 0.35110 0.35346 0.35833 0.35939 Eigenvalues --- 0.35952 0.35994 0.36027 0.36036 0.36209 Eigenvalues --- 0.36362 0.36446 0.36536 0.36775 0.38240 Eigenvalues --- 0.38941 0.40775 0.41328 0.42225 0.42912 Eigenvalues --- 0.43232 0.43821 0.46114 0.46221 0.46720 Eigenvalues --- 0.47009 0.47345 0.47621 0.47887 0.48296 Eigenvalues --- 0.48854 0.49336 0.50048 0.52526 0.52695 Eigenvalues --- 0.53412 0.53680 0.54554 0.55829 0.60178 Eigenvalues --- 0.64145 0.67020 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.92987403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68648627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.507165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902090 8.102004 6.705050 2 9 0 -1.702550 11.028495 3.033299 3 9 0 2.318802 9.176355 -0.076760 4 8 0 1.178278 8.316372 4.488212 5 7 0 1.080236 11.285372 4.982136 6 7 0 2.363817 11.070230 5.335466 7 7 0 2.163381 13.021374 4.213851 8 7 0 -0.479516 7.325995 6.511639 9 7 0 3.574673 4.013545 12.030637 10 6 0 2.969226 12.138439 4.853999 11 6 0 0.981892 12.445079 4.312234 12 6 0 0.046765 10.313257 5.239726 13 6 0 0.063705 9.133603 4.237815 14 6 0 -1.257060 8.317693 4.394701 15 6 0 -1.259715 7.087770 3.486252 16 6 0 -1.426519 7.894084 5.823184 17 6 0 -2.170241 7.374719 8.071351 18 6 0 -0.876688 7.028106 7.795293 19 6 0 2.819470 4.524417 11.314630 20 6 0 0.069471 6.386036 8.712874 21 6 0 -0.207173 6.275920 10.079594 22 6 0 0.688088 5.664664 10.935349 23 6 0 1.889305 5.153266 10.433631 24 6 0 2.179084 5.260960 9.070867 25 6 0 1.273985 5.871943 8.223275 26 6 0 0.190966 9.630617 2.810350 27 6 0 1.220298 9.175144 1.993037 28 6 0 1.315247 9.632005 0.691708 29 6 0 0.419262 10.535694 0.152282 30 6 0 -0.609688 11.000334 0.959610 31 6 0 -0.701800 10.541733 2.258292 32 1 0 4.029137 12.288314 4.975958 33 1 0 0.044336 12.819374 3.936236 34 1 0 0.998552 7.859047 5.327130 35 1 0 -2.084890 8.972568 4.124030 36 1 0 -2.727242 7.231594 8.980882 37 1 0 -1.123517 6.681901 10.483700 38 1 0 0.467900 5.586073 11.989909 39 1 0 3.106916 4.864990 8.684426 40 1 0 1.491767 5.950204 7.168701 41 1 0 1.938753 8.470439 2.379764 42 1 0 0.529059 10.867707 -0.869137 43 1 0 -1.335762 11.712419 0.596556 44 1 0 -0.907754 10.831022 5.207157 45 1 0 0.197800 9.919828 6.242131 46 1 0 -0.407947 6.452243 3.720830 47 1 0 -2.174153 6.514493 3.626848 48 1 0 -1.195221 7.385573 2.441254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846133 0.000000 3 F 8.625827 5.410560 0.000000 4 O 4.648627 4.215632 4.783235 0.000000 5 N 5.381560 3.407030 5.619112 3.011400 0.000000 6 N 6.198057 4.673013 5.734194 3.115618 1.348595 7 N 7.487675 4.506739 5.763477 4.814846 2.185673 8 N 2.551168 5.225244 7.393337 2.797032 4.522043 9 N 9.328763 12.570231 13.221986 9.008064 10.429912 10 C 7.361491 5.135408 5.788728 4.236684 2.076638 11 C 6.298666 3.293724 5.633396 4.137119 1.342893 12 C 3.966429 2.905166 5.892345 2.415088 1.442021 13 C 3.993417 2.856769 4.868558 1.404578 2.493484 14 C 2.844355 3.065995 5.789478 2.437134 3.822977 15 C 3.753229 3.991313 5.464707 2.908126 5.033180 16 C 1.731539 4.205257 7.104997 2.957270 4.300235 17 C 1.712111 6.241056 9.475712 4.993814 5.949963 18 C 2.538531 6.273895 8.763296 4.101135 5.465137 19 C 8.172123 11.460023 12.314827 7.979499 9.425281 20 C 3.975685 7.546526 9.492262 4.775292 6.240476 21 C 4.688785 8.629797 10.860231 6.111177 7.261963 22 C 6.060151 9.845213 11.672949 6.988377 8.196761 23 C 6.749432 10.108642 11.262239 6.771913 8.244762 24 C 6.283864 9.207811 9.951328 5.598025 7.363337 25 C 4.971698 7.898458 8.994519 4.464873 6.312506 26 C 5.203109 2.364143 3.615168 2.348882 2.871527 27 C 6.352069 3.613876 2.343239 2.639158 3.661611 28 C 7.502475 4.066980 1.343608 4.020335 4.603979 29 C 7.739057 3.611814 2.347022 4.929684 4.932180 30 C 6.831215 2.344210 3.602362 4.780324 4.372391 31 C 5.528763 1.356125 4.054720 3.668715 3.338859 32 H 8.279907 6.181691 6.175718 4.913411 3.114795 33 H 6.212998 2.659727 5.877832 4.676273 2.126067 34 H 4.143996 4.754263 5.716676 0.972230 3.444618 35 H 2.843829 2.358541 6.089390 3.348356 4.012909 36 H 2.442866 7.130231 10.549196 6.050944 6.849816 37 H 4.411146 8.645036 11.383988 6.626888 7.504378 38 H 6.753997 10.702882 12.724798 8.014651 9.053499 39 H 7.106640 9.646501 9.796294 5.765405 7.683468 40 H 4.914386 7.286579 7.974255 3.589157 5.780522 41 H 6.502123 4.497759 2.584041 2.246688 3.928515 42 H 8.763002 4.498326 2.586834 5.969253 5.891998 43 H 7.266511 2.557343 4.498978 5.744434 5.025209 44 H 3.697107 2.323006 6.408460 3.345426 2.051627 45 H 3.623272 3.890639 6.706697 2.570728 2.056937 46 H 4.224693 4.805286 5.410881 2.565144 5.211978 47 H 3.539125 4.577218 6.402255 3.902244 5.932043 48 H 4.648293 3.725424 4.679279 3.269545 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846362 6.685962 0.000000 9 N 9.802464 12.009783 7.607109 0.000000 10 C 1.318864 1.356005 6.148269 10.857468 0.000000 11 C 2.201574 1.318223 5.760045 11.721221 2.082555 12 C 2.439448 3.586974 3.289145 9.912063 3.467111 13 C 3.200919 4.418595 2.955133 9.963431 4.225018 14 C 4.644594 5.818655 2.463629 10.008939 5.715816 15 C 5.692940 6.888733 3.133437 10.287307 6.727847 16 C 4.969147 6.462696 1.301349 8.865832 6.186796 17 C 6.457519 8.096006 2.300788 7.744513 7.710935 18 C 5.735014 7.614986 1.376318 6.843999 7.039728 19 C 8.877257 11.092781 6.465359 1.159305 9.986767 20 C 6.213902 8.285733 2.455675 5.377984 7.509303 21 C 7.218182 9.248114 3.729227 4.819468 8.471451 22 C 7.961589 10.073540 4.867497 3.501175 9.170397 23 C 7.824762 10.033339 5.070905 2.586476 9.005063 24 C 6.909050 9.155047 4.228732 3.501993 8.105925 25 C 6.045607 8.245052 2.849339 4.821080 7.314017 26 C 3.629046 4.166229 4.411391 11.314357 4.264317 27 C 4.008843 4.540364 5.169767 11.529901 4.474927 28 C 4.973176 4.961113 6.512332 12.854704 5.132496 29 C 5.561693 5.071183 7.179931 13.913676 5.583659 30 C 5.291005 4.729123 6.659034 13.743789 5.410192 31 C 4.375650 4.264046 5.336792 12.506167 4.771121 32 H 2.094341 2.144582 6.878290 10.883328 1.077380 33 H 3.224491 2.146679 6.089691 12.470976 3.140215 34 H 3.489372 5.407942 1.967713 8.146244 4.735040 35 H 5.065448 5.869303 3.314982 10.914990 6.008302 36 H 7.344594 8.953454 3.340411 7.705256 8.576599 37 H 7.610733 9.502822 4.075152 5.620154 8.844088 38 H 8.829048 10.891531 5.825493 3.482318 10.005566 39 H 7.090326 9.348952 4.862102 3.484378 8.221568 40 H 5.507802 7.693090 2.492084 5.632724 6.770153 41 H 3.959263 4.911755 4.922415 10.755440 4.542899 42 H 6.473365 5.757262 8.248443 14.921779 6.350076 43 H 6.046202 5.200210 7.413642 14.632951 6.069616 44 H 3.282813 3.900791 3.764343 10.636260 4.106706 45 H 2.614784 4.194880 2.694321 8.932763 3.811817 46 H 5.622769 7.071654 2.925266 9.532126 6.709858 47 H 6.653367 7.842084 3.442724 10.484627 7.719392 48 H 5.883869 6.795922 4.133258 11.228478 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437220 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865817 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504110 1.499575 2.477744 17 C 7.055173 4.644160 4.772859 3.903954 4.683431 18 C 6.702956 4.263321 4.239470 3.656740 4.326443 19 C 10.730663 8.837591 8.883700 8.882143 9.192063 20 C 7.543881 5.242741 5.251219 4.913003 5.438450 21 C 8.528472 6.307844 6.508925 6.130996 6.726002 22 C 9.482932 7.379758 7.568378 7.321355 7.829956 23 C 9.563756 7.549643 7.587096 7.508787 7.869225 24 C 8.699967 6.689555 6.544508 6.558753 6.808120 25 C 7.654259 5.489345 5.290283 5.200564 5.507927 26 C 3.286703 2.527580 1.516864 2.516092 3.004562 27 C 4.015967 3.635034 2.525562 3.555351 3.568933 28 C 4.597034 4.770495 3.793368 4.696418 4.573078 29 C 4.611671 5.105911 4.334036 5.072249 5.081585 30 C 3.982525 4.384335 3.832071 4.406302 4.702617 31 C 3.267449 3.082450 2.547026 3.133515 3.707967 32 H 3.122628 4.453057 5.120714 6.636835 7.565503 33 H 1.077258 2.824838 3.698139 4.708391 5.895279 34 H 4.697019 2.633760 1.919646 2.483459 3.013880 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920504 5.584623 5.822689 4.937014 5.689049 37 H 8.702526 6.485027 6.814060 6.306311 7.010532 38 H 10.308096 8.251582 8.534829 8.253752 8.806357 39 H 9.004973 7.135412 6.874193 7.026179 7.143474 40 H 7.113562 4.984496 4.556695 4.566851 4.735518 41 H 4.521923 3.892940 2.721754 3.781074 3.655993 42 H 5.435050 6.152905 5.413376 6.115618 6.037967 43 H 4.440110 5.042624 4.676277 5.094729 5.453760 44 H 2.641369 1.086391 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180251 4.173876 2.771177 2.157545 1.088315 47 H 6.752942 4.686626 3.498717 2.163836 1.088398 48 H 5.817129 4.236191 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714052 3.015632 2.496410 3.708590 1.398779 22 C 5.964571 4.392814 3.763967 2.446795 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937979 3.753350 2.446847 2.417524 25 C 4.140316 3.760866 2.478966 3.709558 1.398160 26 C 3.835228 6.192133 5.723863 10.261826 6.736605 27 C 4.828745 7.189102 6.532481 10.539388 7.366120 28 C 6.072042 8.467768 7.876916 11.882618 8.742275 29 C 6.522587 8.911170 8.508719 12.903274 9.519756 30 C 5.828408 8.133711 7.910527 12.685545 9.047988 31 C 4.499302 6.780705 6.560073 11.429116 7.715329 32 H 7.056290 8.494537 7.725643 10.095551 8.029967 33 H 5.475625 7.186640 7.019928 11.443268 8.012785 34 H 2.475534 4.219784 3.209177 7.091237 3.807389 35 H 2.117476 4.259313 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719385 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667020 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755725 4.031665 2.676578 4.580872 2.144142 41 H 4.849162 7.104829 6.271761 9.807068 6.924393 42 H 7.579834 9.970934 9.580763 13.925785 10.588273 43 H 6.473450 8.682428 8.600893 13.557670 9.809161 44 H 3.045359 4.662994 4.600172 9.537646 5.744816 45 H 2.630127 3.928263 3.453823 7.855817 4.313783 46 H 2.745230 4.783688 4.141569 8.473401 5.015258 47 H 2.699281 4.526986 4.395810 9.380760 5.560396 48 H 3.427759 5.713910 5.375405 10.150899 6.475471 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404327 1.382359 0.000000 26 C 8.015886 9.054917 9.002524 7.889271 6.678347 27 C 8.708363 9.621417 9.373723 8.144679 7.051942 28 C 10.085310 11.002968 10.737491 9.490130 8.418092 29 C 10.820797 11.835275 11.697765 10.510041 9.360666 30 C 10.278920 11.387227 11.410093 10.320375 9.088974 31 C 8.922701 10.050319 10.128453 9.088303 7.828901 32 H 8.952223 9.515760 9.234391 8.341144 7.701023 33 H 8.978914 10.029550 10.217106 9.383561 8.255758 34 H 5.152279 6.030242 5.847310 4.707364 3.523081 35 H 6.801946 8.063851 8.378087 7.511904 6.140010 36 H 2.910537 4.235527 5.267108 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289047 9.090356 8.710387 7.424916 6.429675 42 H 11.895431 12.901273 12.738040 11.530910 10.401180 43 H 10.988960 12.147508 12.255267 11.215588 9.954335 44 H 6.706744 7.877192 8.208317 7.448652 6.200760 45 H 5.307372 6.353983 6.568864 5.799336 4.633410 46 H 6.364377 7.339677 7.212933 6.060923 4.841246 47 H 6.750101 7.894860 8.043439 7.082327 5.781839 48 H 7.781504 8.868936 8.852998 7.736387 6.466824 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146335 5.145797 5.725030 6.274610 6.269661 33 H 3.384861 4.294103 4.722446 4.435546 3.549219 34 H 3.181955 3.591303 4.973009 5.854834 5.615100 35 H 2.708931 3.937822 4.876129 4.948629 4.037525 36 H 7.235103 8.257750 9.529643 9.937895 9.111983 37 H 8.324848 9.154294 10.513506 11.134186 10.470013 38 H 10.034906 10.648239 12.030666 12.830844 12.334622 39 H 8.106709 8.179941 9.477239 10.591405 10.541744 40 H 5.850875 6.104214 7.452399 8.450273 8.274824 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173843 5.234497 4.261356 45 H 3.443952 4.433380 5.669103 6.124916 5.452023 46 H 3.360020 3.612567 4.717613 5.485744 5.324487 47 H 3.996335 4.612017 5.523572 5.913415 5.448346 48 H 2.664202 3.039440 3.796027 4.215355 3.950267 31 32 33 34 35 31 C 0.000000 32 H 5.728701 0.000000 33 H 2.925724 4.152312 0.000000 34 H 4.416534 5.378305 5.239271 0.000000 35 H 2.802892 7.007231 4.400771 3.492134 0.000000 36 H 7.762259 9.341225 8.022056 5.255963 5.199290 37 H 9.095796 9.397709 9.049958 5.699041 6.827649 38 H 10.983221 10.334309 10.833361 7.059789 8.936282 39 H 9.382267 8.349189 9.756891 4.967998 8.038921 40 H 7.071491 7.170634 7.728478 2.697836 5.585443 41 H 3.358204 5.068145 4.992459 3.153529 4.414102 42 H 3.376697 6.959441 5.209181 6.904071 5.946091 43 H 2.129267 6.949314 3.779349 6.532674 4.528913 44 H 2.970170 5.152674 2.544653 3.532851 2.452074 45 H 4.131225 4.678895 3.707839 2.392750 3.254893 46 H 4.353079 7.437929 6.386808 2.556861 3.053972 47 H 4.501049 8.581253 6.690959 3.842505 2.509440 48 H 3.199733 7.599705 5.770413 3.655831 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178081 8.845911 10.140900 7.356129 5.430036 42 H 10.993075 12.212244 13.901600 11.573614 9.471825 43 H 9.607858 11.095350 13.061157 11.490792 9.186464 44 H 5.523352 6.715927 8.683757 7.987647 5.781672 45 H 4.825270 5.497360 7.203565 6.322907 4.276774 46 H 5.801264 6.804499 8.360325 6.285771 3.968472 47 H 5.430085 6.938896 8.819478 7.495975 5.128558 48 H 6.718447 8.073489 9.858041 7.989926 5.623961 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655008 6.243967 4.713565 0.000000 45 H 4.477669 7.181806 6.118636 1.767398 0.000000 46 H 3.373214 6.437554 6.188003 4.651095 4.329900 47 H 4.721963 6.817016 6.074867 4.767973 4.905321 48 H 3.317003 5.104615 4.705769 4.427638 4.775942 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768457421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369985475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000034 -0.000021 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2751 2677. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3329 2862. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 0.000004824 0.000001761 2 9 0.000002649 0.000003593 0.000001702 3 9 -0.000001986 -0.000001748 -0.000000986 4 8 -0.000000787 -0.000001101 -0.000000449 5 7 0.000003693 -0.000000960 0.000000418 6 7 0.000003869 -0.000003554 -0.000001267 7 7 0.000006488 -0.000003078 -0.000001061 8 7 -0.000001235 0.000001108 -0.000000034 9 7 -0.000003267 -0.000006722 -0.000002900 10 6 0.000005236 -0.000003189 0.000000579 11 6 0.000005386 -0.000000716 0.000001305 12 6 0.000002802 0.000000640 0.000000526 13 6 0.000000211 0.000000969 0.000000246 14 6 -0.000000966 0.000002757 0.000000811 15 6 -0.000003321 0.000002963 0.000000399 16 6 -0.000000909 0.000002589 0.000000699 17 6 -0.000000378 0.000003315 0.000001127 18 6 -0.000001130 0.000001258 0.000000442 19 6 -0.000003254 -0.000005173 -0.000002480 20 6 -0.000001512 -0.000000349 -0.000000380 21 6 -0.000000883 -0.000000326 -0.000000134 22 6 -0.000001290 -0.000001923 -0.000000854 23 6 -0.000002478 -0.000003670 -0.000001672 24 6 -0.000003089 -0.000003779 -0.000001785 25 6 -0.000002448 -0.000002186 -0.000001192 26 6 0.000000105 0.000000851 0.000000215 27 6 -0.000001089 -0.000000427 -0.000000110 28 6 -0.000000850 -0.000000292 -0.000000362 29 6 0.000000080 0.000001143 0.000000431 30 6 0.000001255 0.000002567 0.000001350 31 6 0.000001603 0.000002320 0.000001147 32 1 0.000005608 -0.000005635 -0.000001081 33 1 0.000005907 0.000000832 0.000001195 34 1 -0.000001075 -0.000000996 -0.000000520 35 1 0.000000000 0.000004042 0.000001488 36 1 -0.000000065 0.000003831 0.000001398 37 1 -0.000000088 0.000001031 0.000000353 38 1 -0.000000943 -0.000001816 -0.000000860 39 1 -0.000003924 -0.000005137 -0.000002445 40 1 -0.000003086 -0.000002250 -0.000001286 41 1 -0.000001767 -0.000001754 -0.000000898 42 1 0.000000156 0.000001266 0.000000429 43 1 0.000002260 0.000003806 0.000001691 44 1 0.000003518 0.000001906 0.000001306 45 1 0.000002605 0.000000091 0.000000374 46 1 -0.000004224 0.000001566 -0.000000076 47 1 -0.000004136 0.000004402 0.000000846 48 1 -0.000003416 0.000003109 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006722 RMS 0.000002411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000714 RMS 0.000000111 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 25 DE= 1.11D-10 DEPred=-3.51D-11 R=-3.16D+00 Trust test=-3.16D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00243 0.00276 0.00307 0.00672 Eigenvalues --- 0.00841 0.01127 0.01389 0.01683 0.01717 Eigenvalues --- 0.01819 0.01879 0.01928 0.02109 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02235 0.02239 Eigenvalues --- 0.02249 0.02256 0.02258 0.02263 0.02281 Eigenvalues --- 0.02296 0.02306 0.02313 0.02322 0.02548 Eigenvalues --- 0.02569 0.02800 0.03054 0.03878 0.04647 Eigenvalues --- 0.04709 0.04979 0.05422 0.05472 0.05604 Eigenvalues --- 0.05697 0.05959 0.06008 0.06541 0.06902 Eigenvalues --- 0.07418 0.08252 0.08477 0.09585 0.12902 Eigenvalues --- 0.15019 0.15685 0.15790 0.15897 0.15980 Eigenvalues --- 0.15993 0.16001 0.16003 0.16005 0.16016 Eigenvalues --- 0.16035 0.16052 0.16095 0.16480 0.17115 Eigenvalues --- 0.19147 0.19780 0.20402 0.22026 0.22188 Eigenvalues --- 0.22754 0.22924 0.23074 0.23706 0.23914 Eigenvalues --- 0.24218 0.24423 0.24688 0.24993 0.25038 Eigenvalues --- 0.25083 0.25446 0.25771 0.26302 0.26638 Eigenvalues --- 0.29279 0.29904 0.30677 0.31253 0.32137 Eigenvalues --- 0.33273 0.34140 0.34658 0.34939 0.35025 Eigenvalues --- 0.35087 0.35120 0.35339 0.35832 0.35939 Eigenvalues --- 0.35953 0.35993 0.36027 0.36038 0.36200 Eigenvalues --- 0.36358 0.36448 0.36537 0.36761 0.38241 Eigenvalues --- 0.38995 0.40674 0.41244 0.42231 0.42899 Eigenvalues --- 0.43201 0.43763 0.46117 0.46257 0.46670 Eigenvalues --- 0.47039 0.47332 0.47611 0.47901 0.48294 Eigenvalues --- 0.48856 0.49258 0.50030 0.52631 0.52677 Eigenvalues --- 0.53357 0.53649 0.54535 0.55744 0.60173 Eigenvalues --- 0.64043 0.67136 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.77312474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01555102D-03 Quartic linear search produced a step of -0.89622. Iteration 1 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 -0.00000 -0.00000 2.92492 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05678 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 0.00000 2.61194 R48 2.62285 0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 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0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00180 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.711080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902059 8.102079 6.705077 2 9 0 -1.702575 11.028467 3.033267 3 9 0 2.318835 9.176363 -0.076738 4 8 0 1.178287 8.316410 4.488235 5 7 0 1.080201 11.285401 4.982142 6 7 0 2.363770 11.070286 5.335530 7 7 0 2.163355 13.021392 4.213846 8 7 0 -0.479515 7.325983 6.511636 9 7 0 3.574656 4.013454 12.030594 10 6 0 2.969185 12.138488 4.854056 11 6 0 0.981869 12.445086 4.312201 12 6 0 0.046732 10.313281 5.239719 13 6 0 0.063702 9.133618 4.237819 14 6 0 -1.257052 8.317687 4.394701 15 6 0 -1.259675 7.087754 3.486266 16 6 0 -1.426511 7.894093 5.823187 17 6 0 -2.170211 7.374790 8.071376 18 6 0 -0.876675 7.028128 7.795301 19 6 0 2.819457 4.524346 11.314597 20 6 0 0.069479 6.386038 8.712873 21 6 0 -0.207132 6.275972 10.079604 22 6 0 0.688123 5.664692 10.935348 23 6 0 1.889299 5.153220 10.433609 24 6 0 2.179044 5.260863 9.070834 25 6 0 1.273952 5.871870 8.223252 26 6 0 0.190967 9.630620 2.810350 27 6 0 1.220315 9.175156 1.993050 28 6 0 1.315266 9.632004 0.691717 29 6 0 0.419268 10.535670 0.152272 30 6 0 -0.609697 11.000300 0.959588 31 6 0 -0.701810 10.541714 2.258273 32 1 0 4.029089 12.288380 4.976054 33 1 0 0.044323 12.819356 3.936152 34 1 0 0.998555 7.859073 5.327145 35 1 0 -2.084890 8.972544 4.124015 36 1 0 -2.727201 7.231694 8.980919 37 1 0 -1.123444 6.682011 10.483725 38 1 0 0.467962 5.586140 11.989917 39 1 0 3.106845 4.864836 8.684377 40 1 0 1.491706 5.950094 7.168669 41 1 0 1.938778 8.470468 2.379791 42 1 0 0.529067 10.867673 -0.869150 43 1 0 -1.335780 11.712368 0.596519 44 1 0 -0.907791 10.831036 5.207129 45 1 0 0.197753 9.919861 6.242130 46 1 0 -0.407911 6.452233 3.720873 47 1 0 -2.174114 6.514474 3.626843 48 1 0 -1.195154 7.385546 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846102 0.000000 3 F 8.625823 5.410559 0.000000 4 O 4.648608 4.215632 4.783236 0.000000 5 N 5.381490 3.407048 5.619121 3.011390 0.000000 6 N 6.197973 4.673043 5.734249 3.115623 1.348595 7 N 7.487610 4.506766 5.763465 4.814821 2.185673 8 N 2.551168 5.225257 7.393330 2.797035 4.522063 9 N 9.328763 12.570262 13.221960 9.008063 10.429966 10 C 7.361412 5.135442 5.788771 4.236675 2.076638 11 C 6.298608 3.293741 5.633366 4.137092 1.342893 12 C 3.966365 2.905168 5.892347 2.415085 1.442020 13 C 3.993391 2.856770 4.868558 1.404578 2.493483 14 C 2.844358 3.065994 5.789478 2.437135 3.822978 15 C 3.753269 3.991313 5.464706 2.908126 5.033180 16 C 1.731539 4.205255 7.104995 2.957267 4.300225 17 C 1.712111 6.241041 9.475704 4.993796 5.949910 18 C 2.538531 6.273898 8.763287 4.101125 5.465125 19 C 8.172122 11.460052 12.314804 7.979499 9.425330 20 C 3.975685 7.546539 9.492248 4.775286 6.240486 21 C 4.688788 8.629799 10.860205 6.111152 7.261936 22 C 6.060153 9.845223 11.672922 6.988357 8.196753 23 C 6.749431 10.108667 11.262219 6.771911 8.244802 24 C 6.283862 9.207847 9.951319 5.598044 7.363417 25 C 4.971695 7.898491 8.994515 4.464894 6.312578 26 C 5.203091 2.364143 3.615169 2.348882 2.871536 27 C 6.352059 3.613875 2.343239 2.639159 3.661617 28 C 7.502467 4.066980 1.343607 4.020336 4.603990 29 C 7.739046 3.611813 2.347022 4.929685 4.932197 30 C 6.831198 2.344210 3.602362 4.780325 4.372412 31 C 5.528741 1.356124 4.054720 3.668715 3.338876 32 H 8.279822 6.181730 6.175786 4.913408 3.114795 33 H 6.212955 2.659725 5.877762 4.676236 2.126066 34 H 4.143976 4.754265 5.716673 0.972230 3.444621 35 H 2.843827 2.358541 6.089389 3.348357 4.012916 36 H 2.442867 7.130211 10.549188 6.050922 6.849749 37 H 4.411150 8.645022 11.383956 6.626849 7.504310 38 H 6.754000 10.702885 12.724763 8.014622 9.053470 39 H 7.106637 9.646549 9.796293 5.765440 7.683585 40 H 4.914379 7.286622 7.974264 3.589208 5.780635 41 H 6.502116 4.497759 2.584041 2.246690 3.928515 42 H 8.762993 4.498326 2.586834 5.969254 5.892017 43 H 7.266492 2.557342 4.498978 5.744434 5.025232 44 H 3.697048 2.323002 6.408456 3.345426 2.051628 45 H 3.623187 3.890637 6.706703 2.570729 2.056935 46 H 4.224717 4.805296 5.410904 2.565156 5.211985 47 H 3.539197 4.577206 6.402246 3.902251 5.932043 48 H 4.648336 3.725428 4.679261 3.269528 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685977 0.000000 9 N 9.802500 12.009841 7.607106 0.000000 10 C 1.318864 1.356005 6.148277 10.857508 0.000000 11 C 2.201574 1.318223 5.760067 11.721287 2.082555 12 C 2.439448 3.586973 3.289172 9.912117 3.467110 13 C 3.200932 4.418587 2.955143 9.963445 4.225024 14 C 4.644600 5.818654 2.463626 10.008931 5.715821 15 C 5.692951 6.888727 3.133411 10.287256 6.727854 16 C 4.969129 6.462687 1.301350 8.865830 6.186781 17 C 6.457440 8.095953 2.300788 7.744513 7.710861 18 C 5.734980 7.614973 1.376318 6.843999 7.039697 19 C 8.877286 11.092832 6.465356 1.159305 9.986799 20 C 6.213887 8.285740 2.455674 5.377983 7.509291 21 C 7.218117 9.248082 3.729225 4.819468 8.471389 22 C 7.961545 10.073526 4.867494 3.501175 9.170354 23 C 7.824781 10.033379 5.070903 2.586476 9.005084 24 C 6.909125 9.155129 4.228730 3.501991 8.106002 25 C 6.045673 8.245122 2.849337 4.821079 7.314082 26 C 3.629083 4.166227 4.411396 11.314363 4.264344 27 C 4.008888 4.540352 5.169765 11.529891 4.474957 28 C 4.973230 4.961109 6.512329 12.854692 5.132541 29 C 5.561750 5.071197 7.179931 13.913674 5.583715 30 C 5.291057 4.729147 6.659038 13.743800 5.410245 31 C 4.375692 4.264064 5.336799 12.506182 4.771161 32 H 2.094341 2.144582 6.878293 10.883357 1.077380 33 H 3.224491 2.146679 6.089718 12.471053 3.140215 34 H 3.489380 5.407933 1.967713 8.146246 4.735039 35 H 5.065459 5.869313 3.314985 10.914991 6.008314 36 H 7.344497 8.953387 3.340411 7.705258 8.576506 37 H 7.610619 9.502746 4.075149 5.620155 8.843977 38 H 8.828975 10.891493 5.825490 3.482319 10.005493 39 H 7.090454 9.349076 4.862101 3.484376 8.221698 40 H 5.507927 7.693202 2.492083 5.632724 6.770273 41 H 3.959301 4.911731 4.922410 10.755421 4.542917 42 H 6.473426 5.757278 8.248442 14.921774 6.350137 43 H 6.046253 5.200245 7.413647 14.632968 6.069673 44 H 3.282810 3.900796 3.764379 10.636326 4.106706 45 H 2.614772 4.194881 2.694351 8.932829 3.811810 46 H 5.622788 7.071653 2.925221 9.532049 6.709871 47 H 6.653377 7.842078 3.442708 10.484584 7.719398 48 H 5.883877 6.795909 4.133230 11.228415 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437206 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865807 3.896834 2.549846 1.529050 0.000000 16 C 5.366090 2.891946 2.504107 1.499574 2.477745 17 C 7.055134 4.644120 4.772840 3.903954 4.683450 18 C 6.702955 4.263321 4.239466 3.656738 4.326434 19 C 10.730722 8.837641 8.883713 8.882135 9.192015 20 C 7.543901 5.242762 5.251222 4.912999 5.438426 21 C 8.528460 6.307836 6.508913 6.130992 6.725991 22 C 9.482938 7.379766 7.568371 7.321350 7.829933 23 C 9.563805 7.549686 7.587106 7.508780 7.869182 24 C 8.700050 6.689628 6.544535 6.558746 6.808063 25 C 7.654332 5.489414 5.290310 5.200558 5.507874 26 C 3.286686 2.527581 1.516864 2.516092 3.004562 27 C 4.015939 3.635036 2.525563 3.555351 3.568933 28 C 4.597009 4.770497 3.793368 4.696418 4.573077 29 C 4.611659 5.105914 4.334036 5.072248 5.081583 30 C 3.982525 4.384338 3.832071 4.406301 4.702615 31 C 3.267449 3.082453 2.547026 3.133514 3.707966 32 H 3.122628 4.453056 5.120724 6.636841 7.565514 33 H 1.077258 2.824837 3.698113 4.708382 5.895257 34 H 4.697011 2.633770 1.919648 2.483453 3.013863 35 H 4.636699 2.754303 2.157625 1.089690 2.154098 36 H 7.920454 5.584573 5.822667 4.937015 5.689074 37 H 8.702476 6.484985 6.814032 6.306307 7.010537 38 H 10.308082 8.251573 8.534814 8.253747 8.806342 39 H 9.005089 7.135510 6.874234 7.026172 7.143404 40 H 7.113668 4.984596 4.556743 4.566844 4.735447 41 H 4.521888 3.892940 2.721754 3.781075 3.655993 42 H 5.435041 6.152908 5.413376 6.115617 6.037965 43 H 4.440121 5.042628 4.676277 5.094727 5.453759 44 H 2.641377 1.086391 2.182793 2.664385 4.134894 45 H 3.273565 1.087388 2.157176 2.845420 4.211854 46 H 6.180247 4.173881 2.771187 2.157545 1.088315 47 H 6.752933 4.686625 3.498717 2.163835 1.088398 48 H 5.817111 4.236183 2.805009 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446795 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709558 1.398160 26 C 3.835226 6.192119 5.723859 10.261833 6.736605 27 C 4.828743 7.189091 6.532473 10.539379 7.366113 28 C 6.072040 8.467759 7.876908 11.882607 8.742267 29 C 6.522585 8.911160 8.508714 12.903271 9.519752 30 C 5.828406 8.133700 7.910525 12.685555 9.047990 31 C 4.499300 6.780692 6.560071 11.429131 7.715334 32 H 7.056272 8.494452 7.725602 10.095571 8.029943 33 H 5.475625 7.186622 7.019942 11.443339 8.012819 34 H 2.475526 4.219764 3.209166 7.091239 3.807383 35 H 2.117476 4.259314 4.326532 9.774638 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667020 3.396711 39 H 6.157444 5.875624 4.619385 2.667693 3.397125 40 H 3.755722 4.031659 2.676575 4.580873 2.144141 41 H 4.849161 7.104818 6.271751 9.807050 6.924381 42 H 7.579831 9.970925 9.580758 13.925780 10.588268 43 H 6.473448 8.682417 8.600892 13.557686 9.809167 44 H 3.045363 4.662967 4.600186 9.537708 5.744850 45 H 2.630111 3.928204 3.453817 7.855879 4.313807 46 H 2.745220 4.783690 4.141541 8.473328 5.015211 47 H 2.699293 4.527033 4.395820 9.380720 5.560386 48 H 3.427760 5.713930 5.375395 10.150840 6.475443 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002528 7.889289 6.678366 27 C 8.708342 9.621397 9.373715 8.144684 7.051949 28 C 10.085290 11.002948 10.737480 9.490131 8.418096 29 C 10.820782 11.835263 11.697762 10.510050 9.360675 30 C 10.278912 11.387223 11.410101 10.320394 9.088991 31 C 8.922694 10.050318 10.128466 9.088327 7.828924 32 H 8.952142 9.515697 9.234398 8.341216 7.701083 33 H 8.978925 10.029578 10.217167 9.383645 8.255832 34 H 5.152257 6.030225 5.847310 4.707383 3.523103 35 H 6.801949 8.063854 8.378090 7.511906 6.140012 36 H 2.910544 4.235532 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289020 9.090329 8.710371 7.424914 6.429677 42 H 11.895416 12.901259 12.738035 11.530916 10.401186 43 H 10.988956 12.147509 12.255280 11.215611 9.954355 44 H 6.706754 7.877217 8.208373 7.448731 6.200833 45 H 5.307360 6.353993 6.568918 5.799426 4.633495 46 H 6.364341 7.339630 7.212865 6.060840 4.841167 47 H 6.750113 7.894858 8.043407 7.082271 5.781788 48 H 7.781487 8.868906 8.852946 7.736321 6.466766 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146372 5.145842 5.725095 6.274685 6.269728 33 H 3.384815 4.294042 4.722380 4.435488 3.549175 34 H 3.181955 3.591301 4.973006 5.854832 5.615100 35 H 2.708932 3.937822 4.876128 4.948628 4.037523 36 H 7.235087 8.257738 9.529633 9.937884 9.111969 37 H 8.324822 9.154263 10.513477 11.134162 10.469993 38 H 10.034889 10.648212 12.030639 12.830824 12.334612 39 H 8.106740 8.179957 9.477250 10.591423 10.541773 40 H 5.850909 6.104237 7.452416 8.450293 8.274852 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360037 3.612589 4.717634 5.485763 5.324503 47 H 3.996328 4.612012 5.523562 5.913399 5.448329 48 H 2.664191 3.039422 3.796012 4.215345 3.950264 31 32 33 34 35 31 C 0.000000 32 H 5.728750 0.000000 33 H 2.925687 4.152312 0.000000 34 H 4.416534 5.378305 5.239258 0.000000 35 H 2.802891 7.007245 4.400773 3.492130 0.000000 36 H 7.762242 9.341118 8.022031 5.255942 5.199292 37 H 9.095776 9.397575 9.049939 5.699006 6.827652 38 H 10.983213 10.334211 10.833375 7.059765 8.936286 39 H 9.382302 8.349323 9.757001 4.968032 8.038923 40 H 7.071525 7.170756 7.728573 2.697890 5.585442 41 H 3.358203 5.068178 4.992398 3.153525 4.414103 42 H 3.376697 6.959524 5.209124 6.904069 5.946090 43 H 2.129267 6.949384 3.779320 6.532674 4.528911 44 H 2.970166 5.152673 2.544665 3.532863 2.452079 45 H 4.131226 4.678885 3.707849 2.392766 3.254885 46 H 4.353094 7.437947 6.386792 2.556844 3.053973 47 H 4.501036 8.581264 6.690939 3.842499 2.509432 48 H 3.199730 7.599714 5.770379 3.655801 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845876 10.140866 7.356138 5.430056 42 H 10.993065 12.212220 13.901580 11.573627 9.471842 43 H 9.607844 11.095334 13.061152 11.490825 9.186492 44 H 5.523315 6.715905 8.683769 7.987747 5.781766 45 H 4.825201 5.497305 7.203555 6.323026 4.276896 46 H 5.801271 6.804480 8.360285 6.285674 3.968373 47 H 5.430141 6.938934 8.819488 7.495897 5.128478 48 H 6.718474 8.073491 9.858019 7.989843 5.623884 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243962 4.713560 0.000000 45 H 4.477674 7.181811 6.118638 1.767398 0.000000 46 H 3.373236 6.437573 6.188017 4.651102 4.329897 47 H 4.721963 6.816999 6.074847 4.767974 4.905317 48 H 3.316981 5.104605 4.705769 4.427638 4.775930 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769753549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371281526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000000 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000034 0.000026 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004618 0.000001670 2 9 0.000002627 0.000003678 0.000001715 3 9 -0.000001996 -0.000001745 -0.000000980 4 8 -0.000000773 -0.000001174 -0.000000612 5 7 0.000003943 -0.000000953 0.000000390 6 7 0.000003798 -0.000003429 -0.000001131 7 7 0.000006454 -0.000002820 -0.000000530 8 7 -0.000001271 0.000001159 0.000000068 9 7 -0.000003355 -0.000006695 -0.000002890 10 6 0.000005277 -0.000003432 0.000000172 11 6 0.000005308 -0.000000877 0.000000972 12 6 0.000002751 0.000000652 0.000000622 13 6 0.000000164 0.000000712 0.000000290 14 6 -0.000000873 0.000002849 0.000000769 15 6 -0.000003443 0.000002894 0.000000483 16 6 -0.000000794 0.000002667 0.000000813 17 6 -0.000000398 0.000003293 0.000001125 18 6 -0.000001081 0.000001272 0.000000352 19 6 -0.000003088 -0.000005195 -0.000002501 20 6 -0.000001499 -0.000000398 -0.000000409 21 6 -0.000000930 -0.000000353 -0.000000135 22 6 -0.000001349 -0.000001930 -0.000000902 23 6 -0.000002474 -0.000003673 -0.000001660 24 6 -0.000003060 -0.000003779 -0.000001743 25 6 -0.000002522 -0.000002134 -0.000001187 26 6 0.000000242 0.000000961 0.000000321 27 6 -0.000001040 -0.000000494 -0.000000164 28 6 -0.000000905 -0.000000336 -0.000000316 29 6 0.000000172 0.000001197 0.000000429 30 6 0.000001288 0.000002576 0.000001290 31 6 0.000001441 0.000002316 0.000001117 32 1 0.000005609 -0.000005633 -0.000001109 33 1 0.000005882 0.000000893 0.000001260 34 1 -0.000001062 -0.000000974 -0.000000475 35 1 0.000000025 0.000004133 0.000001465 36 1 -0.000000060 0.000003879 0.000001387 37 1 -0.000000092 0.000001013 0.000000345 38 1 -0.000000956 -0.000001823 -0.000000836 39 1 -0.000003911 -0.000005104 -0.000002453 40 1 -0.000003046 -0.000002232 -0.000001294 41 1 -0.000001761 -0.000001743 -0.000000888 42 1 0.000000145 0.000001271 0.000000446 43 1 0.000002264 0.000003805 0.000001698 44 1 0.000003467 0.000001947 0.000001248 45 1 0.000002584 0.000000080 0.000000399 46 1 -0.000004165 0.000001601 -0.000000128 47 1 -0.000004109 0.000004351 0.000000917 48 1 -0.000003469 0.000003109 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000065 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 26 DE= -9.23D-11 DEPred=-4.71D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00249 0.00274 0.00328 0.00671 Eigenvalues --- 0.00837 0.01117 0.01371 0.01661 0.01697 Eigenvalues --- 0.01818 0.01870 0.01926 0.02108 0.02123 Eigenvalues --- 0.02182 0.02191 0.02226 0.02233 0.02239 Eigenvalues --- 0.02249 0.02254 0.02256 0.02263 0.02281 Eigenvalues --- 0.02295 0.02304 0.02313 0.02321 0.02547 Eigenvalues --- 0.02552 0.02800 0.03085 0.03876 0.04641 Eigenvalues --- 0.04749 0.04966 0.05428 0.05470 0.05605 Eigenvalues --- 0.05698 0.05931 0.06002 0.06541 0.06872 Eigenvalues --- 0.07407 0.08202 0.08506 0.09578 0.12877 Eigenvalues --- 0.15117 0.15696 0.15757 0.15893 0.15982 Eigenvalues --- 0.15994 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16037 0.16053 0.16094 0.16497 0.17102 Eigenvalues --- 0.19166 0.19762 0.20516 0.22017 0.22133 Eigenvalues --- 0.22744 0.22892 0.23052 0.23711 0.23914 Eigenvalues --- 0.24213 0.24422 0.24686 0.24995 0.25038 Eigenvalues --- 0.25085 0.25470 0.25776 0.26243 0.26781 Eigenvalues --- 0.29312 0.29912 0.30562 0.31225 0.32233 Eigenvalues --- 0.33241 0.34086 0.34662 0.34946 0.35025 Eigenvalues --- 0.35098 0.35127 0.35339 0.35832 0.35939 Eigenvalues --- 0.35953 0.35993 0.36028 0.36041 0.36202 Eigenvalues --- 0.36360 0.36450 0.36530 0.36733 0.38164 Eigenvalues --- 0.39026 0.40805 0.41297 0.42265 0.42880 Eigenvalues --- 0.43130 0.43730 0.46117 0.46238 0.46780 Eigenvalues --- 0.47055 0.47345 0.47606 0.47908 0.48328 Eigenvalues --- 0.48855 0.49256 0.50116 0.52578 0.52679 Eigenvalues --- 0.53368 0.53679 0.54538 0.55653 0.60173 Eigenvalues --- 0.63921 0.67110 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.07870157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66242 0.33758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92492 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 -0.00000 0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 -0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 -0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 -0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 0.00000 -0.00000 0.00000 -0.00000 2.20830 A48 2.11573 0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 -0.00000 0.00000 0.00000 2.07628 A54 2.09011 -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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.035490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102052 6.705070 2 9 0 -1.702570 11.028471 3.033272 3 9 0 2.318830 9.176360 -0.076740 4 8 0 1.178285 8.316404 4.488232 5 7 0 1.080211 11.285398 4.982138 6 7 0 2.363782 11.070275 5.335512 7 7 0 2.163366 13.021386 4.213835 8 7 0 -0.479514 7.325992 6.511640 9 7 0 3.574659 4.013470 12.030603 10 6 0 2.969196 12.138481 4.854043 11 6 0 0.981878 12.445086 4.312202 12 6 0 0.046740 10.313280 5.239720 13 6 0 0.063702 9.133617 4.237820 14 6 0 -1.257055 8.317692 4.394704 15 6 0 -1.259689 7.087763 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170221 7.374764 8.071369 18 6 0 -0.876678 7.028122 7.795301 19 6 0 2.819460 4.524360 11.314604 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207142 6.275957 10.079602 22 6 0 0.688114 5.664682 10.935348 23 6 0 1.889300 5.153229 10.433614 24 6 0 2.179055 5.260887 9.070842 25 6 0 1.273961 5.871889 8.223258 26 6 0 0.190968 9.630619 2.810351 27 6 0 1.220312 9.175153 1.993050 28 6 0 1.315264 9.632002 0.691717 29 6 0 0.419268 10.535672 0.152275 30 6 0 -0.609695 11.000304 0.959592 31 6 0 -0.701808 10.541716 2.258277 32 1 0 4.029102 12.288369 4.976033 33 1 0 0.044330 12.819361 3.936162 34 1 0 0.998556 7.859073 5.327147 35 1 0 -2.084891 8.972555 4.124024 36 1 0 -2.727216 7.231654 8.980907 37 1 0 -1.123462 6.681981 10.483720 38 1 0 0.467947 5.586119 11.989915 39 1 0 3.106863 4.864874 8.684388 40 1 0 1.491722 5.950123 7.168677 41 1 0 1.938775 8.470464 2.379790 42 1 0 0.529066 10.867675 -0.869147 43 1 0 -1.335777 11.712374 0.596525 44 1 0 -0.907781 10.831038 5.207132 45 1 0 0.197763 9.919861 6.242130 46 1 0 -0.407920 6.452243 3.720857 47 1 0 -2.174125 6.514480 3.626853 48 1 0 -1.195184 7.385558 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381518 3.407045 5.619115 3.011393 0.000000 6 N 6.198003 4.673038 5.734230 3.115621 1.348595 7 N 7.487638 4.506762 5.763456 4.814824 2.185673 8 N 2.551168 5.225251 7.393330 2.797033 4.522058 9 N 9.328763 12.570256 13.221962 9.008063 10.429960 10 C 7.361442 5.135439 5.788761 4.236680 2.076638 11 C 6.298635 3.293740 5.633367 4.137098 1.342893 12 C 3.966391 2.905167 5.892344 2.415087 1.442020 13 C 3.993401 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822978 15 C 3.753253 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104995 2.957267 4.300230 17 C 1.712111 6.241049 9.475706 4.993801 5.949934 18 C 2.538531 6.273898 8.763288 4.101127 5.465134 19 C 8.172122 11.460046 12.314805 7.979499 9.425325 20 C 3.975685 7.546537 9.492249 4.775287 6.240490 21 C 4.688787 8.629801 10.860210 6.111158 7.261950 22 C 6.060153 9.845223 11.672926 6.988362 8.196762 23 C 6.749431 10.108662 11.262220 6.771911 8.244799 24 C 6.283862 9.207838 9.951317 5.598039 7.363402 25 C 4.971695 7.898483 8.994512 4.464888 6.312565 26 C 5.203098 2.364142 3.615168 2.348881 2.871533 27 C 6.352064 3.613875 2.343240 2.639157 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603985 29 C 7.739051 3.611813 2.347022 4.929684 4.932191 30 C 6.831205 2.344210 3.602362 4.780324 4.372406 31 C 5.528750 1.356124 4.054720 3.668714 3.338872 32 H 8.279852 6.181725 6.175770 4.913411 3.114795 33 H 6.212980 2.659729 5.877771 4.676244 2.126066 34 H 4.143983 4.754264 5.716673 0.972230 3.444619 35 H 2.843828 2.358537 6.089393 3.348358 4.012912 36 H 2.442867 7.130222 10.549190 6.050929 6.849780 37 H 4.411150 8.645028 11.383963 6.626858 7.504334 38 H 6.754000 10.702887 12.724769 8.014629 9.053485 39 H 7.106637 9.646537 9.796288 5.765431 7.683560 40 H 4.914380 7.286610 7.974257 3.589194 5.780610 41 H 6.502119 4.497759 2.584041 2.246688 3.928511 42 H 8.762998 4.498326 2.586835 5.969253 5.892010 43 H 7.266500 2.557342 4.498979 5.744433 5.025227 44 H 3.697076 2.323002 6.408454 3.345426 2.051628 45 H 3.623218 3.890637 6.706701 2.570731 2.056936 46 H 4.224711 4.805284 5.410889 2.565153 5.211981 47 H 3.539167 4.577205 6.402253 3.902250 5.932044 48 H 4.648318 3.725416 4.679275 3.269542 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685972 0.000000 9 N 9.802498 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148274 10.857504 0.000000 11 C 2.201574 1.318223 5.760062 11.721279 2.082555 12 C 2.439447 3.586974 3.289166 9.912109 3.467111 13 C 3.200928 4.418587 2.955139 9.963443 4.225025 14 C 4.644598 5.818653 2.463627 10.008933 5.715822 15 C 5.692949 6.888726 3.133420 10.287270 6.727856 16 C 4.969135 6.462691 1.301350 8.865830 6.186787 17 C 6.457470 8.095980 2.300788 7.744513 7.710889 18 C 5.734993 7.614983 1.376318 6.843999 7.039710 19 C 8.877285 11.092828 6.465357 1.159305 9.986796 20 C 6.213896 8.285745 2.455675 5.377983 7.509298 21 C 7.218140 9.248099 3.729225 4.819468 8.471410 22 C 7.961562 10.073540 4.867495 3.501175 9.170370 23 C 7.824782 10.033377 5.070903 2.586476 9.005083 24 C 6.909111 9.155114 4.228731 3.501991 8.105987 25 C 6.045661 8.245109 2.849338 4.821079 7.314070 26 C 3.629073 4.166223 4.411393 11.314362 4.264341 27 C 4.008873 4.540346 5.169764 11.529891 4.474951 28 C 4.973213 4.961100 6.512328 12.854692 5.132532 29 C 5.561734 5.071186 7.179929 13.913673 5.583705 30 C 5.291043 4.729137 6.659035 13.743797 5.410237 31 C 4.375682 4.264058 5.336796 12.506179 4.771156 32 H 2.094341 2.144582 6.878291 10.883355 1.077380 33 H 3.224491 2.146679 6.089712 12.471043 3.140215 34 H 3.489374 5.407931 1.967712 8.146244 4.735038 35 H 5.065454 5.869308 3.314983 10.914991 6.008312 36 H 7.344534 8.953421 3.340411 7.705257 8.576542 37 H 7.610654 9.502776 4.075149 5.620155 8.844010 38 H 8.829001 10.891513 5.825491 3.482318 10.005517 39 H 7.090426 9.349049 4.862102 3.484376 8.221670 40 H 5.507899 7.693176 2.492084 5.632724 6.770247 41 H 3.959286 4.911726 4.922410 10.755422 4.542912 42 H 6.473409 5.757266 8.248440 14.921773 6.350125 43 H 6.046241 5.200235 7.413644 14.632965 6.069664 44 H 3.282811 3.900795 3.764373 10.636318 4.106706 45 H 2.614775 4.194881 2.694345 8.932821 3.811811 46 H 5.622781 7.071646 2.925241 9.532074 6.709868 47 H 6.653374 7.842078 3.442709 10.484587 7.719400 48 H 5.883880 6.795912 4.133241 11.228436 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891950 2.504108 1.499574 2.477744 17 C 7.055156 4.644140 4.772848 3.903954 4.683442 18 C 6.702962 4.263327 4.239468 3.656739 4.326436 19 C 10.730715 8.837635 8.883711 8.882137 9.192029 20 C 7.543902 5.242762 5.251222 4.913001 5.438433 21 C 8.528472 6.307844 6.508917 6.130993 6.725994 22 C 9.482945 7.379771 7.568374 7.321351 7.829940 23 C 9.563800 7.549681 7.587104 7.508782 7.869194 24 C 8.700035 6.689615 6.544529 6.558748 6.808079 25 C 7.654319 5.489402 5.290304 5.200560 5.507889 26 C 3.286688 2.527580 1.516864 2.516092 3.004560 27 C 4.015941 3.635034 2.525562 3.555352 3.568934 28 C 4.597010 4.770495 3.793368 4.696418 4.573077 29 C 4.611658 5.105912 4.334036 5.072247 5.081580 30 C 3.982524 4.384336 3.832070 4.406299 4.702610 31 C 3.267449 3.082452 2.547025 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636841 7.565515 33 H 1.077257 2.824838 3.698118 4.708384 5.895260 34 H 4.697010 2.633767 1.919648 2.483458 3.013874 35 H 4.636696 2.754300 2.157624 1.089690 2.154098 36 H 7.920483 5.584598 5.822676 4.937015 5.689063 37 H 8.702498 6.485001 6.814040 6.306308 7.010535 38 H 10.308096 8.251582 8.534819 8.253748 8.806346 39 H 9.005065 7.135490 6.874224 7.026174 7.143424 40 H 7.113644 4.984575 4.556731 4.566847 4.735467 41 H 4.521890 3.892938 2.721754 3.781077 3.655997 42 H 5.435039 6.152906 5.413376 6.115616 6.037962 43 H 4.440118 5.042626 4.676277 5.094725 5.453752 44 H 2.641375 1.086391 2.182793 2.664384 4.134893 45 H 3.273564 1.087388 2.157177 2.845422 4.211858 46 H 6.180242 4.173880 2.771181 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236187 2.805016 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835226 6.192125 5.723861 10.261831 6.736605 27 C 4.828744 7.189095 6.532474 10.539379 7.366113 28 C 6.072040 8.467762 7.876909 11.882607 8.742267 29 C 6.522585 8.911164 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910526 12.685552 9.047990 31 C 4.499300 6.780698 6.560072 11.429127 7.715333 32 H 7.056278 8.494482 7.725616 10.095571 8.029952 33 H 5.475628 7.186641 7.019946 11.443329 8.012819 34 H 2.475529 4.219770 3.209169 7.091237 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719391 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580873 2.144142 41 H 4.849161 7.104821 6.271753 9.807050 6.924382 42 H 7.579831 9.970929 9.580759 13.925780 10.588268 43 H 6.473447 8.682423 8.600893 13.557683 9.809166 44 H 3.045366 4.662986 4.600191 9.537700 5.744850 45 H 2.630118 3.928229 3.453826 7.855871 4.313809 46 H 2.745226 4.783692 4.141553 8.473353 5.015229 47 H 2.699286 4.527010 4.395810 9.380723 5.560382 48 H 3.427759 5.713921 5.375398 10.150860 6.475453 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002527 7.889284 6.678360 27 C 8.708346 9.621400 9.373715 8.144680 7.051945 28 C 10.085294 11.002951 10.737480 9.490128 8.418092 29 C 10.820785 11.835265 11.697761 10.510045 9.360670 30 C 10.278915 11.387225 11.410099 10.320388 9.088985 31 C 8.922697 10.050319 10.128463 9.088320 7.828917 32 H 8.952166 9.515717 9.234401 8.341201 7.701071 33 H 8.978932 10.029581 10.217160 9.383630 8.255819 34 H 5.152261 6.030228 5.847309 4.707378 3.523097 35 H 6.801948 8.063853 8.378089 7.511906 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090333 8.710371 7.424911 6.429673 42 H 11.895419 12.901262 12.738035 11.530912 10.401182 43 H 10.988959 12.147510 12.255277 11.215605 9.954349 44 H 6.706760 7.877219 8.208367 7.448718 6.200821 45 H 5.307370 6.353998 6.568912 5.799411 4.633481 46 H 6.364357 7.339648 7.212889 6.060867 4.841193 47 H 6.750103 7.894851 8.043408 7.082279 5.781795 48 H 7.781494 8.868917 8.852964 7.736343 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146366 5.145833 5.725082 6.274670 6.269717 33 H 3.384823 4.294051 4.722388 4.435495 3.549181 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708933 3.937825 4.876131 4.948629 4.037523 36 H 7.235094 8.257743 9.529637 9.937889 9.111976 37 H 8.324829 9.154270 10.513483 11.134169 10.469999 38 H 10.034894 10.648217 12.030644 12.830829 12.334616 39 H 8.106731 8.179950 9.477243 10.591415 10.541764 40 H 5.850899 6.104228 7.452408 8.450285 8.274843 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195362 5.173837 5.234490 4.261350 45 H 3.443953 4.433382 5.669105 6.124919 5.452023 46 H 3.360024 3.612575 4.717618 5.485746 5.324486 47 H 3.996331 4.612016 5.523568 5.913405 5.448333 48 H 2.664196 3.039436 3.796021 4.215347 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728743 0.000000 33 H 2.925694 4.152312 0.000000 34 H 4.416534 5.378304 5.239260 0.000000 35 H 2.802890 7.007242 4.400771 3.492133 0.000000 36 H 7.762251 9.341157 8.022056 5.255948 5.199292 37 H 9.095782 9.397612 9.049955 5.699013 6.827651 38 H 10.983217 10.334241 10.833382 7.059770 8.936284 39 H 9.382293 8.349293 9.756978 4.968023 8.038923 40 H 7.071515 7.170728 7.728553 2.697876 5.585443 41 H 3.358203 5.068169 4.992407 3.153525 4.414106 42 H 3.376697 6.959508 5.209131 6.904069 5.946092 43 H 2.129267 6.949373 3.779324 6.532674 4.528910 44 H 2.970165 5.152673 2.544662 3.532861 2.452075 45 H 4.131225 4.678887 3.707847 2.392762 3.254885 46 H 4.353079 7.437943 6.386789 2.556856 3.053973 47 H 4.501038 8.581264 6.690944 3.842503 2.509437 48 H 3.199725 7.599721 5.770383 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845883 10.140872 7.356131 5.430047 42 H 10.993070 12.212226 13.901585 11.573621 9.471834 43 H 9.607852 11.095340 13.061155 11.490816 9.186483 44 H 5.523340 6.715919 8.683775 7.987728 5.781748 45 H 4.825231 5.497325 7.203565 6.323004 4.276872 46 H 5.801271 6.804491 8.360301 6.285705 3.968404 47 H 5.430114 6.938917 8.819478 7.495912 5.128493 48 H 6.718462 8.073490 9.858027 7.989871 5.623910 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243961 4.713559 0.000000 45 H 4.477672 7.181809 6.118636 1.767398 0.000000 46 H 3.373226 6.437556 6.188001 4.651099 4.329902 47 H 4.721968 6.817006 6.074851 4.767974 4.905318 48 H 3.317001 5.104606 4.705759 4.427636 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767697353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369225364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000012 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2005 991. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004726 0.000001697 2 9 0.000002497 0.000003804 0.000001736 3 9 -0.000002106 -0.000001686 -0.000000890 4 8 -0.000000848 -0.000001010 -0.000000491 5 7 0.000004085 -0.000001238 0.000000127 6 7 0.000003930 -0.000002659 0.000000536 7 7 0.000006015 -0.000002006 0.000001198 8 7 -0.000001274 0.000000993 0.000000141 9 7 -0.000003273 -0.000006708 -0.000002847 10 6 0.000005377 -0.000004693 -0.000001985 11 6 0.000005627 -0.000000757 0.000000073 12 6 0.000002670 0.000000405 0.000000592 13 6 0.000000227 0.000000583 0.000000339 14 6 -0.000000851 0.000002837 0.000000912 15 6 -0.000003382 0.000002965 0.000000463 16 6 -0.000000814 0.000002607 0.000000816 17 6 -0.000000313 0.000003259 0.000001117 18 6 -0.000001048 0.000001292 0.000000347 19 6 -0.000003279 -0.000005140 -0.000002607 20 6 -0.000001536 -0.000000367 -0.000000404 21 6 -0.000000921 -0.000000306 -0.000000210 22 6 -0.000001320 -0.000001928 -0.000000926 23 6 -0.000002352 -0.000003733 -0.000001633 24 6 -0.000003105 -0.000003780 -0.000001719 25 6 -0.000002519 -0.000002163 -0.000001172 26 6 0.000000304 0.000000799 0.000000335 27 6 -0.000000822 -0.000000533 -0.000000393 28 6 -0.000000890 -0.000000316 -0.000000339 29 6 0.000000203 0.000001121 0.000000473 30 6 0.000001345 0.000002602 0.000001099 31 6 0.000001330 0.000002517 0.000000994 32 1 0.000005547 -0.000005626 -0.000001059 33 1 0.000005817 0.000000816 0.000001179 34 1 -0.000001169 -0.000001000 -0.000000514 35 1 -0.000000004 0.000004091 0.000001442 36 1 -0.000000067 0.000003918 0.000001403 37 1 -0.000000077 0.000001028 0.000000359 38 1 -0.000000958 -0.000001799 -0.000000815 39 1 -0.000003937 -0.000005108 -0.000002456 40 1 -0.000003061 -0.000002237 -0.000001279 41 1 -0.000001823 -0.000001717 -0.000000909 42 1 0.000000133 0.000001262 0.000000478 43 1 0.000002265 0.000003793 0.000001714 44 1 0.000003415 0.000001958 0.000001255 45 1 0.000002615 0.000000043 0.000000455 46 1 -0.000004153 0.000001577 -0.000000058 47 1 -0.000004116 0.000004386 0.000000873 48 1 -0.000003443 0.000003127 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000002411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000093 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 27 DE= 1.18D-11 DEPred=-2.04D-11 R=-5.81D-01 Trust test=-5.81D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00244 0.00273 0.00318 0.00673 Eigenvalues --- 0.00846 0.01124 0.01391 0.01673 0.01697 Eigenvalues --- 0.01822 0.01879 0.01931 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02227 0.02236 0.02242 Eigenvalues --- 0.02247 0.02256 0.02262 0.02269 0.02282 Eigenvalues --- 0.02296 0.02310 0.02314 0.02335 0.02529 Eigenvalues --- 0.02573 0.02790 0.03270 0.03878 0.04648 Eigenvalues --- 0.04723 0.04977 0.05426 0.05454 0.05605 Eigenvalues --- 0.05698 0.05909 0.05958 0.06540 0.06884 Eigenvalues --- 0.07455 0.08228 0.08479 0.09575 0.12914 Eigenvalues --- 0.15062 0.15669 0.15708 0.15895 0.15980 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16025 0.16055 0.16091 0.16478 0.17106 Eigenvalues --- 0.19164 0.19821 0.20450 0.22022 0.22126 Eigenvalues --- 0.22783 0.22876 0.23095 0.23708 0.23917 Eigenvalues --- 0.24231 0.24425 0.24692 0.24992 0.25034 Eigenvalues --- 0.25084 0.25480 0.25772 0.26261 0.26757 Eigenvalues --- 0.29295 0.29907 0.30516 0.31250 0.32305 Eigenvalues --- 0.33243 0.34081 0.34655 0.34949 0.35023 Eigenvalues --- 0.35093 0.35125 0.35338 0.35832 0.35939 Eigenvalues --- 0.35952 0.35993 0.36028 0.36042 0.36199 Eigenvalues --- 0.36358 0.36453 0.36529 0.36742 0.38276 Eigenvalues --- 0.39082 0.40723 0.41374 0.42301 0.42865 Eigenvalues --- 0.43099 0.43737 0.46120 0.46285 0.46690 Eigenvalues --- 0.46997 0.47332 0.47604 0.47910 0.48325 Eigenvalues --- 0.48855 0.49222 0.50062 0.52448 0.52628 Eigenvalues --- 0.53384 0.53667 0.54534 0.55664 0.60192 Eigenvalues --- 0.63877 0.67265 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.23611865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08870890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83378 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.130218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102070 6.705075 2 9 0 -1.702577 11.028461 3.033261 3 9 0 2.318848 9.176367 -0.076729 4 8 0 1.178288 8.316411 4.488239 5 7 0 1.080195 11.285404 4.982142 6 7 0 2.363765 11.070293 5.335530 7 7 0 2.163344 13.021400 4.213848 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574655 4.013445 12.030589 10 6 0 2.969178 12.138496 4.854053 11 6 0 0.981860 12.445090 4.312202 12 6 0 0.046728 10.313282 5.239719 13 6 0 0.063702 9.133618 4.237821 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259677 7.087756 3.486265 16 6 0 -1.426512 7.894092 5.823188 17 6 0 -2.170212 7.374785 8.071376 18 6 0 -0.876674 7.028128 7.795301 19 6 0 2.819457 4.524340 11.314592 20 6 0 0.069480 6.386038 8.712872 21 6 0 -0.207119 6.275993 10.079608 22 6 0 0.688135 5.664711 10.935351 23 6 0 1.889299 5.153216 10.433606 24 6 0 2.179034 5.260839 9.070827 25 6 0 1.273942 5.871849 8.223247 26 6 0 0.190970 9.630619 2.810351 27 6 0 1.220321 9.175158 1.993055 28 6 0 1.315276 9.632006 0.691722 29 6 0 0.419277 10.535669 0.152274 30 6 0 -0.609692 11.000297 0.959586 31 6 0 -0.701808 10.541711 2.258272 32 1 0 4.029081 12.288391 4.976052 33 1 0 0.044313 12.819358 3.936154 34 1 0 0.998556 7.859077 5.327151 35 1 0 -2.084890 8.972546 4.124017 36 1 0 -2.727202 7.231685 8.980918 37 1 0 -1.123421 6.682050 10.483732 38 1 0 0.467983 5.586175 11.989923 39 1 0 3.106825 4.864794 8.684366 40 1 0 1.491687 5.950056 7.168660 41 1 0 1.938786 8.470473 2.379800 42 1 0 0.529079 10.867671 -0.869148 43 1 0 -1.335776 11.712363 0.596515 44 1 0 -0.907795 10.831035 5.207126 45 1 0 0.197749 9.919864 6.242131 46 1 0 -0.407905 6.452241 3.720862 47 1 0 -2.174110 6.514468 3.626853 48 1 0 -1.195171 7.385548 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648608 4.215632 4.783235 0.000000 5 N 5.381495 3.407048 5.619117 3.011392 0.000000 6 N 6.197978 4.673042 5.734241 3.115626 1.348595 7 N 7.487613 4.506765 5.763463 4.814826 2.185673 8 N 2.551168 5.225256 7.393329 2.797032 4.522062 9 N 9.328762 12.570264 13.221951 9.008060 10.429973 10 C 7.361417 5.135440 5.788760 4.236678 2.076638 11 C 6.298612 3.293740 5.633365 4.137096 1.342893 12 C 3.966370 2.905169 5.892345 2.415086 1.442020 13 C 3.993393 2.856770 4.868558 1.404578 2.493483 14 C 2.844359 3.065992 5.789480 2.437136 3.822977 15 C 3.753265 3.991307 5.464711 2.908130 5.033181 16 C 1.731539 4.205255 7.104996 2.957266 4.300225 17 C 1.712111 6.241044 9.475705 4.993794 5.949913 18 C 2.538531 6.273899 8.763285 4.101122 5.465126 19 C 8.172121 11.460053 12.314795 7.979495 9.425336 20 C 3.975685 7.546540 9.492244 4.775283 6.240488 21 C 4.688789 8.629794 10.860196 6.111143 7.261924 22 C 6.060153 9.845219 11.672911 6.988349 8.196743 23 C 6.749431 10.108668 11.262211 6.771908 8.244807 24 C 6.283861 9.207854 9.951316 5.598047 7.363435 25 C 4.971693 7.898498 8.994513 4.464899 6.312597 26 C 5.203094 2.364143 3.615168 2.348882 2.871535 27 C 6.352062 3.613875 2.343239 2.639157 3.661614 28 C 7.502470 4.066980 1.343607 4.020335 4.603987 29 C 7.739050 3.611813 2.347022 4.929684 4.932194 30 C 6.831202 2.344210 3.602362 4.780324 4.372409 31 C 5.528745 1.356125 4.054720 3.668715 3.338875 32 H 8.279827 6.181728 6.175774 4.913411 3.114795 33 H 6.212958 2.659727 5.877766 4.676241 2.126066 34 H 4.143976 4.754266 5.716672 0.972230 3.444621 35 H 2.843828 2.358538 6.089394 3.348358 4.012911 36 H 2.442868 7.130216 10.549189 6.050921 6.849754 37 H 4.411152 8.645011 11.383944 6.626835 7.504284 38 H 6.754002 10.702878 12.724750 8.014611 9.053453 39 H 7.106635 9.646560 9.796293 5.765449 7.683614 40 H 4.914377 7.286634 7.974268 3.589222 5.780668 41 H 6.502117 4.497759 2.584041 2.246688 3.928511 42 H 8.762997 4.498326 2.586834 5.969253 5.892013 43 H 7.266497 2.557342 4.498978 5.744433 5.025230 44 H 3.697053 2.323003 6.408454 3.345426 2.051628 45 H 3.623191 3.890638 6.706701 2.570731 2.056936 46 H 4.224723 4.805285 5.410891 2.565152 5.211980 47 H 3.539187 4.577207 6.402258 3.902250 5.932044 48 H 4.648329 3.725418 4.679280 3.269543 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685976 0.000000 9 N 9.802509 12.009850 7.607105 0.000000 10 C 1.318864 1.356005 6.148277 10.857519 0.000000 11 C 2.201574 1.318223 5.760066 11.721294 2.082555 12 C 2.439448 3.586973 3.289170 9.912120 3.467110 13 C 3.200932 4.418588 2.955141 9.963444 4.225024 14 C 4.644600 5.818654 2.463626 10.008930 5.715820 15 C 5.692953 6.888729 3.133414 10.287256 6.727855 16 C 4.969131 6.462687 1.301350 8.865829 6.186782 17 C 6.457444 8.095955 2.300788 7.744512 7.710865 18 C 5.734982 7.614974 1.376318 6.843998 7.039700 19 C 8.877294 11.092839 6.465355 1.159305 9.986809 20 C 6.213890 8.285742 2.455674 5.377982 7.509295 21 C 7.218105 9.248068 3.729223 4.819467 8.471377 22 C 7.961535 10.073515 4.867493 3.501174 9.170345 23 C 7.824787 10.033384 5.070902 2.586476 9.005092 24 C 6.909148 9.155152 4.228731 3.501991 8.106027 25 C 6.045696 8.245144 2.849339 4.821079 7.314107 26 C 3.629080 4.166228 4.411394 11.314361 4.264340 27 C 4.008882 4.540352 5.169763 11.529885 4.474950 28 C 4.973223 4.961107 6.512327 12.854685 5.132532 29 C 5.561744 5.071194 7.179929 13.913669 5.583706 30 C 5.291052 4.729145 6.659037 13.743797 5.410238 31 C 4.375689 4.264063 5.336798 12.506181 4.771157 32 H 2.094341 2.144582 6.878293 10.883370 1.077380 33 H 3.224491 2.146679 6.089716 12.471059 3.140215 34 H 3.489380 5.407934 1.967710 8.146242 4.735039 35 H 5.065455 5.869309 3.314984 10.914990 6.008310 36 H 7.344502 8.953390 3.340411 7.705256 8.576511 37 H 7.610593 9.502717 4.075145 5.620155 8.843950 38 H 8.828957 10.891472 5.825488 3.482318 10.005474 39 H 7.090491 9.349113 4.862103 3.484375 8.221738 40 H 5.507968 7.693240 2.492087 5.632723 6.770315 41 H 3.959294 4.911730 4.922408 10.755413 4.542909 42 H 6.473419 5.757275 8.248440 14.921768 6.350126 43 H 6.046249 5.200243 7.413646 14.632967 6.069666 44 H 3.282810 3.900795 3.764378 10.636331 4.106706 45 H 2.614773 4.194880 2.694350 8.932835 3.811811 46 H 5.622785 7.071648 2.925232 9.532056 6.709866 47 H 6.653377 7.842081 3.442701 10.484569 7.719398 48 H 5.883888 6.795918 4.133236 11.228422 6.764160 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696274 2.529090 1.560367 0.000000 15 C 5.865807 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891946 2.504106 1.499574 2.477745 17 C 7.055136 4.644122 4.772841 3.903955 4.683450 18 C 6.702955 4.263321 4.239465 3.656738 4.326436 19 C 10.730728 8.837644 8.883712 8.882134 9.192015 20 C 7.543902 5.242762 5.251221 4.912999 5.438427 21 C 8.528447 6.307826 6.508905 6.130990 6.725995 22 C 9.482928 7.379758 7.568365 7.321348 7.829937 23 C 9.563810 7.549689 7.587105 7.508780 7.869183 24 C 8.700069 6.689641 6.544540 6.558747 6.808061 25 C 7.654351 5.489428 5.290316 5.200560 5.507872 26 C 3.286687 2.527581 1.516864 2.516093 3.004562 27 C 4.015938 3.635034 2.525562 3.555353 3.568937 28 C 4.597008 4.770496 3.793368 4.696420 4.573080 29 C 4.611658 5.105913 4.334036 5.072249 5.081583 30 C 3.982524 4.384338 3.832071 4.406300 4.702612 31 C 3.267449 3.082453 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077258 2.824837 3.698116 4.708381 5.895257 34 H 4.697011 2.633769 1.919648 2.483456 3.013870 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920458 5.584577 5.822668 4.937016 5.689073 37 H 8.702449 6.484964 6.814019 6.306303 7.010543 38 H 10.308064 8.251560 8.534804 8.253745 8.806347 39 H 9.005120 7.135531 6.874244 7.026174 7.143400 40 H 7.113701 4.984622 4.556756 4.566847 4.735441 41 H 4.521887 3.892938 2.721754 3.781078 3.656000 42 H 5.435038 6.152907 5.413376 6.115618 6.037965 43 H 4.440119 5.042628 4.676277 5.094726 5.453754 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845419 4.211855 46 H 6.180240 4.173878 2.771181 2.157545 1.088315 47 H 6.752935 4.686624 3.498718 2.163836 1.088398 48 H 5.817115 4.236188 2.805017 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015638 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791507 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140314 3.760861 2.478965 3.709557 1.398160 26 C 3.835226 6.192120 5.723858 10.261830 6.736603 27 C 4.828744 7.189092 6.532471 10.539373 7.366109 28 C 6.072041 8.467760 7.876907 11.882600 8.742263 29 C 6.522586 8.911162 8.508713 12.903266 9.519750 30 C 5.828406 8.133702 7.910525 12.685552 9.047989 31 C 4.499300 6.780694 6.560071 11.429129 7.715333 32 H 7.056273 8.494456 7.725604 10.095582 8.029947 33 H 5.475625 7.186623 7.019942 11.443343 8.012820 34 H 2.475526 4.219763 3.209164 7.091235 3.807379 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719396 2.721821 4.570813 2.155593 38 H 6.851585 5.051159 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031656 2.676574 4.580873 2.144141 41 H 4.849161 7.104818 6.271749 9.807042 6.924376 42 H 7.579832 9.970927 9.580757 13.925775 10.588266 43 H 6.473448 8.682420 8.600893 13.557685 9.809166 44 H 3.045362 4.662970 4.600187 9.537712 5.744852 45 H 2.630112 3.928206 3.453818 7.855883 4.313809 46 H 2.745226 4.783700 4.141552 8.473336 5.015222 47 H 2.699287 4.527023 4.395810 9.380707 5.560376 48 H 3.427760 5.713928 5.375397 10.150847 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015864 9.054900 9.002526 7.889293 6.678370 27 C 8.708333 9.621388 9.373710 8.144684 7.051951 28 C 10.085282 11.002939 10.737474 9.490131 8.418097 29 C 10.820775 11.835255 11.697758 10.510051 9.360677 30 C 10.278906 11.387217 11.410099 10.320397 9.088995 31 C 8.922688 10.050312 10.128464 9.088331 7.828929 32 H 8.952129 9.515687 9.234407 8.341244 7.701109 33 H 8.978913 10.029568 10.217171 9.383662 8.255849 34 H 5.152248 6.030216 5.847306 4.707386 3.523107 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910547 4.235534 5.267107 5.288050 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289010 9.090318 8.710363 7.424912 6.429676 42 H 11.895408 12.901251 12.738031 11.530916 10.401187 43 H 10.988951 12.147503 12.255279 11.215615 9.954359 44 H 6.706745 7.877211 8.208377 7.448744 6.200846 45 H 5.307348 6.353985 6.568922 5.799442 4.633513 46 H 6.364356 7.339643 7.212874 6.060844 4.841171 47 H 6.750108 7.894851 8.043394 7.082253 5.781769 48 H 7.781493 8.868913 8.852953 7.736326 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146368 5.145835 5.725085 6.274675 6.269721 33 H 3.384819 4.294046 4.722384 4.435492 3.549178 34 H 3.181955 3.591301 4.973006 5.854832 5.615100 35 H 2.708933 3.937826 4.876132 4.948631 4.037525 36 H 7.235089 8.257739 9.529635 9.937887 9.111973 37 H 8.324809 9.154250 10.513465 11.134151 10.469982 38 H 10.034879 10.648200 12.030627 12.830814 12.334603 39 H 8.106747 8.179962 9.477253 10.591427 10.541780 40 H 5.850920 6.104245 7.452423 8.450300 8.274861 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897035 4.195362 5.173837 5.234490 4.261351 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360025 3.612577 4.717620 5.485748 5.324488 47 H 3.996333 4.612020 5.523572 5.913409 5.448337 48 H 2.664199 3.039440 3.796026 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728746 0.000000 33 H 2.925691 4.152312 0.000000 34 H 4.416535 5.378306 5.239260 0.000000 35 H 2.802891 7.007241 4.400768 3.492132 0.000000 36 H 7.762246 9.341124 8.022034 5.255940 5.199293 37 H 9.095764 9.397546 9.049913 5.698992 6.827647 38 H 10.983204 10.334191 10.833357 7.059753 8.936282 39 H 9.382311 8.349368 9.757028 4.968040 8.038925 40 H 7.071536 7.170801 7.728603 2.697906 5.585445 41 H 3.358203 5.068170 4.992401 3.153524 4.414107 42 H 3.376697 6.959513 5.209127 6.904068 5.946093 43 H 2.129267 6.949377 3.779323 6.532674 4.528912 44 H 2.970165 5.152672 2.544663 3.532862 2.452072 45 H 4.131226 4.678887 3.707848 2.392765 3.254882 46 H 4.353080 7.437943 6.386786 2.556851 3.053973 47 H 4.501041 8.581264 6.690942 3.842498 2.509438 48 H 3.199727 7.599725 5.770382 3.655818 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265538 0.000000 38 H 4.687326 2.449923 0.000000 39 H 6.302855 4.943189 4.290755 0.000000 40 H 4.767166 4.285359 4.942160 2.466542 0.000000 41 H 8.178068 8.845862 10.140853 7.356140 5.430063 42 H 10.993068 12.212209 13.901569 11.573631 9.471848 43 H 9.607849 11.095323 13.061143 11.490833 9.186502 44 H 5.523320 6.715887 8.683758 7.987766 5.781789 45 H 4.825205 5.497282 7.203541 6.323051 4.276928 46 H 5.801281 6.804498 8.360301 6.285674 3.968369 47 H 5.430130 6.938935 8.819485 7.495875 5.128452 48 H 6.718471 8.073496 9.858027 7.989849 5.623887 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655003 6.243961 4.713560 0.000000 45 H 4.477672 7.181810 6.118638 1.767398 0.000000 46 H 3.373228 6.437557 6.188002 4.651097 4.329899 47 H 4.721971 6.817010 6.074855 4.767972 4.905315 48 H 3.317005 5.104610 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769392471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370920462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000011 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3557 3309. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000004785 0.000001768 2 9 0.000002622 0.000003693 0.000001720 3 9 -0.000001976 -0.000001745 -0.000000986 4 8 -0.000000812 -0.000001044 -0.000000527 5 7 0.000004028 -0.000000901 0.000000391 6 7 0.000003877 -0.000003663 -0.000001668 7 7 0.000006659 -0.000003169 -0.000001298 8 7 -0.000001242 0.000000990 0.000000123 9 7 -0.000003345 -0.000006670 -0.000002903 10 6 0.000005156 -0.000003106 0.000001102 11 6 0.000005176 -0.000000600 0.000001461 12 6 0.000002670 0.000000627 0.000000566 13 6 0.000000292 0.000000744 0.000000260 14 6 -0.000000960 0.000002673 0.000000766 15 6 -0.000003284 0.000003017 0.000000513 16 6 -0.000000778 0.000002599 0.000000880 17 6 -0.000000388 0.000003152 0.000001036 18 6 -0.000001015 0.000001400 0.000000331 19 6 -0.000003002 -0.000005298 -0.000002363 20 6 -0.000001531 -0.000000392 -0.000000396 21 6 -0.000000968 -0.000000289 -0.000000244 22 6 -0.000001428 -0.000001926 -0.000000876 23 6 -0.000002451 -0.000003667 -0.000001703 24 6 -0.000003021 -0.000003760 -0.000001820 25 6 -0.000002588 -0.000002122 -0.000001213 26 6 0.000000214 0.000000892 0.000000353 27 6 -0.000000931 -0.000000507 -0.000000298 28 6 -0.000000954 -0.000000357 -0.000000192 29 6 0.000000169 0.000001206 0.000000413 30 6 0.000001332 0.000002588 0.000001174 31 6 0.000001346 0.000002417 0.000001153 32 1 0.000005635 -0.000005635 -0.000001176 33 1 0.000005831 0.000000823 0.000001222 34 1 -0.000001115 -0.000001043 -0.000000476 35 1 -0.000000056 0.000004095 0.000001448 36 1 -0.000000081 0.000003890 0.000001365 37 1 -0.000000082 0.000000989 0.000000355 38 1 -0.000000969 -0.000001827 -0.000000804 39 1 -0.000003907 -0.000005087 -0.000002452 40 1 -0.000003046 -0.000002200 -0.000001274 41 1 -0.000001805 -0.000001745 -0.000000941 42 1 0.000000127 0.000001268 0.000000451 43 1 0.000002273 0.000003796 0.000001707 44 1 0.000003435 0.000001965 0.000001292 45 1 0.000002635 0.000000064 0.000000390 46 1 -0.000004194 0.000001571 -0.000000082 47 1 -0.000004153 0.000004367 0.000000881 48 1 -0.000003441 0.000003143 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006670 RMS 0.000002414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000891 RMS 0.000000105 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 28 DE= 5.91D-12 DEPred=-3.13D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00254 0.00272 0.00329 0.00681 Eigenvalues --- 0.00829 0.01120 0.01375 0.01655 0.01694 Eigenvalues --- 0.01823 0.01875 0.01928 0.02108 0.02123 Eigenvalues --- 0.02183 0.02191 0.02227 0.02237 0.02238 Eigenvalues --- 0.02250 0.02256 0.02262 0.02266 0.02281 Eigenvalues --- 0.02296 0.02309 0.02314 0.02329 0.02533 Eigenvalues --- 0.02560 0.02801 0.03745 0.04024 0.04644 Eigenvalues --- 0.04757 0.04976 0.05429 0.05462 0.05604 Eigenvalues --- 0.05698 0.05934 0.06018 0.06536 0.06887 Eigenvalues --- 0.07447 0.08182 0.08510 0.09577 0.12904 Eigenvalues --- 0.15123 0.15625 0.15730 0.15892 0.15983 Eigenvalues --- 0.15991 0.16001 0.16003 0.16005 0.16021 Eigenvalues --- 0.16025 0.16057 0.16095 0.16508 0.17114 Eigenvalues --- 0.19169 0.19762 0.20466 0.22020 0.22113 Eigenvalues --- 0.22726 0.22885 0.23051 0.23710 0.23919 Eigenvalues --- 0.24226 0.24431 0.24679 0.24992 0.25033 Eigenvalues --- 0.25086 0.25504 0.25776 0.26214 0.26869 Eigenvalues --- 0.29338 0.29924 0.30475 0.31241 0.32417 Eigenvalues --- 0.33246 0.34079 0.34669 0.34952 0.35023 Eigenvalues --- 0.35100 0.35143 0.35332 0.35832 0.35937 Eigenvalues --- 0.35952 0.35993 0.36029 0.36045 0.36204 Eigenvalues --- 0.36358 0.36455 0.36528 0.36726 0.38181 Eigenvalues --- 0.39078 0.40717 0.41485 0.42337 0.42849 Eigenvalues --- 0.43086 0.43741 0.46119 0.46273 0.46739 Eigenvalues --- 0.47042 0.47337 0.47607 0.47917 0.48342 Eigenvalues --- 0.48855 0.49257 0.50116 0.52452 0.52649 Eigenvalues --- 0.53397 0.53673 0.54553 0.55642 0.60181 Eigenvalues --- 0.63825 0.67187 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.90550604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76598471D-03 Quartic linear search produced a step of -0.53663. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 -0.00000 1.56195 A2 1.85545 0.00000 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-0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 -0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.922047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902062 8.102070 6.705076 2 9 0 -1.702573 11.028465 3.033266 3 9 0 2.318841 9.176363 -0.076733 4 8 0 1.178287 8.316407 4.488237 5 7 0 1.080201 11.285403 4.982139 6 7 0 2.363773 11.070287 5.335516 7 7 0 2.163348 13.021397 4.213839 8 7 0 -0.479515 7.325987 6.511638 9 7 0 3.574655 4.013451 12.030593 10 6 0 2.969183 12.138493 4.854043 11 6 0 0.981863 12.445091 4.312203 12 6 0 0.046734 10.313281 5.239720 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257052 8.317690 4.394703 15 6 0 -1.259681 7.087758 3.486266 16 6 0 -1.426512 7.894094 5.823189 17 6 0 -2.170214 7.374782 8.071375 18 6 0 -0.876676 7.028127 7.795302 19 6 0 2.819456 4.524344 11.314596 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207131 6.275973 10.079606 22 6 0 0.688124 5.664693 10.935349 23 6 0 1.889298 5.153219 10.433609 24 6 0 2.179043 5.260861 9.070834 25 6 0 1.273951 5.871868 8.223253 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220319 9.175155 1.993053 28 6 0 1.315272 9.632003 0.691720 29 6 0 0.419274 10.535669 0.152275 30 6 0 -0.609692 11.000299 0.959589 31 6 0 -0.701806 10.541712 2.258274 32 1 0 4.029088 12.288386 4.976034 33 1 0 0.044314 12.819361 3.936161 34 1 0 0.998555 7.859074 5.327149 35 1 0 -2.084889 8.972550 4.124019 36 1 0 -2.727206 7.231681 8.980916 37 1 0 -1.123442 6.682013 10.483727 38 1 0 0.467964 5.586142 11.989918 39 1 0 3.106842 4.864832 8.684376 40 1 0 1.491704 5.950090 7.168669 41 1 0 1.938782 8.470468 2.379796 42 1 0 0.529074 10.867671 -0.869147 43 1 0 -1.335775 11.712367 0.596519 44 1 0 -0.907789 10.831035 5.207131 45 1 0 0.197758 9.919863 6.242131 46 1 0 -0.407913 6.452239 3.720865 47 1 0 -2.174117 6.514476 3.626851 48 1 0 -1.195170 7.385551 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215632 4.783236 0.000000 5 N 5.381500 3.407044 5.619116 3.011394 0.000000 6 N 6.197986 4.673036 5.734231 3.115624 1.348595 7 N 7.487618 4.506759 5.763461 4.814828 2.185673 8 N 2.551168 5.225254 7.393330 2.797033 4.522063 9 N 9.328763 12.570260 13.221955 9.008060 10.429971 10 C 7.361424 5.135435 5.788757 4.236680 2.076638 11 C 6.298615 3.293737 5.633369 4.137100 1.342893 12 C 3.966374 2.905168 5.892345 2.415086 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789480 2.437135 3.822977 15 C 3.753263 3.991307 5.464710 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300227 17 C 1.712111 6.241044 9.475705 4.993797 5.949919 18 C 2.538531 6.273898 8.763287 4.101124 5.465130 19 C 8.172122 11.460050 12.314799 7.979496 9.425335 20 C 3.975685 7.546538 9.492246 4.775284 6.240491 21 C 4.688788 8.629798 10.860203 6.111150 7.261940 22 C 6.060153 9.845222 11.672919 6.988355 8.196757 23 C 6.749431 10.108666 11.262215 6.771908 8.244807 24 C 6.283861 9.207846 9.951316 5.598042 7.363422 25 C 4.971694 7.898489 8.994512 4.464892 6.312584 26 C 5.203094 2.364143 3.615168 2.348882 2.871533 27 C 6.352062 3.613875 2.343239 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739049 3.611813 2.347022 4.929685 4.932192 30 C 6.831202 2.344210 3.602362 4.780325 4.372406 31 C 5.528745 1.356124 4.054720 3.668715 3.338872 32 H 8.279835 6.181721 6.175766 4.913412 3.114795 33 H 6.212959 2.659726 5.877775 4.676245 2.126066 34 H 4.143977 4.754265 5.716674 0.972230 3.444623 35 H 2.843828 2.358537 6.089393 3.348357 4.012911 36 H 2.442867 7.130216 10.549189 6.050924 6.849761 37 H 4.411151 8.645021 11.383954 6.626847 7.504313 38 H 6.754001 10.702884 12.724760 8.014620 9.053473 39 H 7.106636 9.646548 9.796289 5.765439 7.683591 40 H 4.914378 7.286621 7.974261 3.589206 5.780641 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586835 5.969254 5.892011 43 H 7.266496 2.557342 4.498978 5.744434 5.025226 44 H 3.697055 2.323004 6.408456 3.345426 2.051628 45 H 3.623200 3.890638 6.706700 2.570729 2.056935 46 H 4.224717 4.805286 5.410896 2.565154 5.211983 47 H 3.539185 4.577204 6.402254 3.902251 5.932043 48 H 4.648328 3.725418 4.679274 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685978 0.000000 9 N 9.802512 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857522 0.000000 11 C 2.201574 1.318223 5.760066 11.721291 2.082555 12 C 2.439447 3.586973 3.289170 9.912116 3.467110 13 C 3.200929 4.418588 2.955141 9.963443 4.225024 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692950 6.888727 3.133415 10.287259 6.727855 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457456 8.095963 2.300788 7.744513 7.710874 18 C 5.734990 7.614979 1.376318 6.843998 7.039707 19 C 8.877298 11.092841 6.465355 1.159306 9.986813 20 C 6.213898 8.285747 2.455674 5.377982 7.509302 21 C 7.218129 9.248088 3.729224 4.819467 8.471400 22 C 7.961557 10.073534 4.867494 3.501174 9.170366 23 C 7.824792 10.033387 5.070902 2.586476 9.005097 24 C 6.909136 9.155139 4.228730 3.501991 8.106015 25 C 6.045684 8.245131 2.849338 4.821079 7.314094 26 C 3.629073 4.166225 4.411394 11.314361 4.264338 27 C 4.008874 4.540350 5.169764 11.529887 4.474948 28 C 4.973214 4.961104 6.512328 12.854688 5.132528 29 C 5.561734 5.071188 7.179929 13.913670 5.583700 30 C 5.291043 4.729137 6.659036 13.743797 5.410232 31 C 4.375681 4.264057 5.336797 12.506180 4.771152 32 H 2.094341 2.144582 6.878297 10.883376 1.077380 33 H 3.224491 2.146679 6.089715 12.471054 3.140215 34 H 3.489382 5.407937 1.967711 8.146242 4.735043 35 H 5.065454 5.869306 3.314984 10.914990 6.008309 36 H 7.344516 8.953399 3.340411 7.705257 8.576523 37 H 7.610630 9.502750 4.075148 5.620155 8.843986 38 H 8.828987 10.891499 5.825490 3.482319 10.005505 39 H 7.090465 9.349088 4.862102 3.484375 8.221712 40 H 5.507937 7.693212 2.492084 5.632723 6.770286 41 H 3.959288 4.911731 4.922410 10.755416 4.542910 42 H 6.473409 5.757269 8.248441 14.921770 6.350120 43 H 6.046240 5.200234 7.413645 14.632966 6.069659 44 H 3.282811 3.900795 3.764374 10.636324 4.106706 45 H 2.614775 4.194881 2.694350 8.932829 3.811811 46 H 5.622785 7.071651 2.925232 9.532058 6.709870 47 H 6.653375 7.842078 3.442707 10.484579 7.719398 48 H 5.883879 6.795912 4.133236 11.228423 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903955 4.683448 18 C 6.702958 4.263323 4.239466 3.656738 4.326436 19 C 10.730726 8.837641 8.883711 8.882135 9.192019 20 C 7.543904 5.242762 5.251221 4.913000 5.438429 21 C 8.528461 6.307836 6.508912 6.130992 6.725993 22 C 9.482940 7.379766 7.568370 7.321350 7.829937 23 C 9.563809 7.549686 7.587105 7.508780 7.869186 24 C 8.700056 6.689628 6.544534 6.558747 6.808067 25 C 7.654337 5.489415 5.290309 5.200559 5.507878 26 C 3.286688 2.527580 1.516864 2.516092 3.004561 27 C 4.015943 3.635034 2.525562 3.555353 3.568936 28 C 4.597012 4.770496 3.793368 4.696419 4.573078 29 C 4.611659 5.105913 4.334036 5.072248 5.081582 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120723 6.636841 7.565514 33 H 1.077258 2.824837 3.698118 4.708382 5.895259 34 H 4.697015 2.633769 1.919648 2.483455 3.013870 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920462 5.584582 5.822670 4.937015 5.689071 37 H 8.702475 6.484985 6.814031 6.306307 7.010539 38 H 10.308084 8.251573 8.534812 8.253747 8.806345 39 H 9.005097 7.135511 6.874233 7.026173 7.143408 40 H 7.113675 4.984598 4.556742 4.566845 4.735451 41 H 4.521893 3.892939 2.721754 3.781078 3.655998 42 H 5.435040 6.152907 5.413376 6.115617 6.037964 43 H 4.440117 5.042627 4.676277 5.094725 5.453753 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532473 10.539376 7.366111 28 C 6.072041 8.467761 7.876908 11.882603 8.742265 29 C 6.522585 8.911162 8.508714 12.903268 9.519751 30 C 5.828406 8.133702 7.910525 12.685552 9.047989 31 C 4.499300 6.780694 6.560071 11.429128 7.715333 32 H 7.056277 8.494469 7.725614 10.095589 8.029956 33 H 5.475624 7.186624 7.019941 11.443339 8.012819 34 H 2.475527 4.219765 3.209165 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719394 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031658 2.676575 4.580872 2.144141 41 H 4.849162 7.104819 6.271751 9.807045 6.924379 42 H 7.579832 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682419 8.600892 13.557684 9.809166 44 H 3.045361 4.662971 4.600185 9.537706 5.744849 45 H 2.630116 3.928215 3.453822 7.855879 4.313809 46 H 2.745224 4.783695 4.141549 8.473338 5.015221 47 H 2.699289 4.527023 4.395814 9.380716 5.560382 48 H 3.427760 5.713927 5.375397 10.150848 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889288 6.678364 27 C 8.708340 9.621394 9.373712 8.144681 7.051947 28 C 10.085288 11.002945 10.737477 9.490129 8.418094 29 C 10.820781 11.835260 11.697759 10.510047 9.360673 30 C 10.278911 11.387222 11.410099 10.320392 9.088989 31 C 8.922693 10.050316 10.128464 9.088325 7.828922 32 H 8.952156 9.515713 9.234416 8.341233 7.701098 33 H 8.978923 10.029576 10.217168 9.383648 8.255835 34 H 5.152254 6.030222 5.847307 4.707381 3.523101 35 H 6.801949 8.063853 8.378089 7.511906 6.140012 36 H 2.910545 4.235533 5.267109 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090325 8.710367 7.424911 6.429674 42 H 11.895414 12.901257 12.738033 11.530913 10.401184 43 H 10.988955 12.147507 12.255279 11.215609 9.954354 44 H 6.706752 7.877215 8.208371 7.448730 6.200831 45 H 5.307361 6.353993 6.568919 5.799427 4.633497 46 H 6.364351 7.339640 7.212875 6.060849 4.841177 47 H 6.750108 7.894853 8.043402 7.082267 5.781784 48 H 7.781492 8.868912 8.852954 7.736329 6.466773 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145830 5.725077 6.274666 6.269711 33 H 3.384824 4.294053 4.722391 4.435498 3.549182 34 H 3.181955 3.591301 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257740 9.529635 9.937886 9.111972 37 H 8.324821 9.154262 10.513475 11.134161 10.469992 38 H 10.034887 10.648209 12.030636 12.830822 12.334610 39 H 8.106738 8.179955 9.477246 10.591420 10.541770 40 H 5.850908 6.104235 7.452414 8.450291 8.274850 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360029 3.612581 4.717625 5.485752 5.324491 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925693 4.152312 0.000000 34 H 4.416534 5.378310 5.239263 0.000000 35 H 2.802890 7.007240 4.400767 3.492131 0.000000 36 H 7.762246 9.341138 8.022035 5.255942 5.199292 37 H 9.095775 9.397588 9.049934 5.699003 6.827651 38 H 10.983211 10.334227 10.833371 7.059762 8.936285 39 H 9.382301 8.349341 9.757005 4.968031 8.038923 40 H 7.071524 7.170771 7.728578 2.697889 5.585442 41 H 3.358203 5.068168 4.992409 3.153526 4.414106 42 H 3.376697 6.959502 5.209134 6.904069 5.946091 43 H 2.129267 6.949367 3.779325 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532861 2.452073 45 H 4.131226 4.678887 3.707847 2.392764 3.254885 46 H 4.353084 7.437946 6.386791 2.556851 3.053973 47 H 4.501037 8.581264 6.690940 3.842500 2.509435 48 H 3.199726 7.599717 5.770382 3.655814 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178070 8.845874 10.140863 7.356134 5.430054 42 H 10.993068 12.212219 13.901578 11.573625 9.471840 43 H 9.607848 11.095333 13.061150 11.490823 9.186491 44 H 5.523321 6.715903 8.683766 7.987746 5.781766 45 H 4.825214 5.497306 7.203555 6.323027 4.276899 46 H 5.801275 6.804490 8.360295 6.285683 3.968381 47 H 5.430130 6.938929 8.819484 7.495894 5.128474 48 H 6.718470 8.073493 9.858024 7.989853 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651098 4.329900 47 H 4.721969 6.817005 6.074849 4.767971 4.905318 48 H 3.316998 5.104607 4.705761 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769762775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371290729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000011 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000011 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3560 3307. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 0.000004701 0.000001686 2 9 0.000002558 0.000003761 0.000001751 3 9 -0.000002044 -0.000001722 -0.000000946 4 8 -0.000000837 -0.000001091 -0.000000541 5 7 0.000004008 -0.000000979 0.000000283 6 7 0.000003897 -0.000003162 -0.000000576 7 7 0.000006295 -0.000002560 -0.000000025 8 7 -0.000001283 0.000001061 0.000000143 9 7 -0.000003373 -0.000006665 -0.000002914 10 6 0.000005281 -0.000003915 -0.000000417 11 6 0.000005442 -0.000000766 0.000000642 12 6 0.000002674 0.000000515 0.000000609 13 6 0.000000227 0.000000724 0.000000299 14 6 -0.000000893 0.000002750 0.000000819 15 6 -0.000003334 0.000002956 0.000000528 16 6 -0.000000752 0.000002646 0.000000831 17 6 -0.000000334 0.000003246 0.000001089 18 6 -0.000001041 0.000001287 0.000000329 19 6 -0.000002959 -0.000005317 -0.000002354 20 6 -0.000001527 -0.000000388 -0.000000389 21 6 -0.000000943 -0.000000307 -0.000000253 22 6 -0.000001428 -0.000001896 -0.000000906 23 6 -0.000002475 -0.000003650 -0.000001692 24 6 -0.000003072 -0.000003753 -0.000001839 25 6 -0.000002579 -0.000002140 -0.000001180 26 6 0.000000283 0.000000875 0.000000353 27 6 -0.000000925 -0.000000519 -0.000000300 28 6 -0.000000929 -0.000000347 -0.000000265 29 6 0.000000196 0.000001182 0.000000443 30 6 0.000001344 0.000002585 0.000001156 31 6 0.000001351 0.000002402 0.000001070 32 1 0.000005599 -0.000005619 -0.000001116 33 1 0.000005856 0.000000840 0.000001233 34 1 -0.000001096 -0.000000999 -0.000000524 35 1 -0.000000046 0.000004099 0.000001459 36 1 -0.000000058 0.000003884 0.000001380 37 1 -0.000000082 0.000001017 0.000000352 38 1 -0.000000954 -0.000001827 -0.000000798 39 1 -0.000003898 -0.000005103 -0.000002445 40 1 -0.000003050 -0.000002219 -0.000001277 41 1 -0.000001792 -0.000001731 -0.000000905 42 1 0.000000135 0.000001263 0.000000467 43 1 0.000002263 0.000003799 0.000001714 44 1 0.000003452 0.000001999 0.000001258 45 1 0.000002600 0.000000018 0.000000412 46 1 -0.000004186 0.000001590 -0.000000105 47 1 -0.000004141 0.000004349 0.000000896 48 1 -0.000003446 0.000003125 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006665 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 29 DE= -2.05D-11 DEPred=-2.92D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00245 0.00272 0.00307 0.00672 Eigenvalues --- 0.00840 0.01122 0.01375 0.01644 0.01694 Eigenvalues --- 0.01821 0.01878 0.01930 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02296 0.02310 0.02314 0.02334 0.02532 Eigenvalues --- 0.02573 0.02797 0.03732 0.03960 0.04645 Eigenvalues --- 0.04754 0.04983 0.05424 0.05450 0.05606 Eigenvalues --- 0.05697 0.05926 0.05994 0.06537 0.06885 Eigenvalues --- 0.07440 0.08231 0.08480 0.09576 0.12931 Eigenvalues --- 0.15077 0.15604 0.15712 0.15895 0.15981 Eigenvalues --- 0.15991 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16025 0.16058 0.16089 0.16491 0.17110 Eigenvalues --- 0.19169 0.19757 0.20530 0.22017 0.22099 Eigenvalues --- 0.22738 0.22863 0.23064 0.23712 0.23921 Eigenvalues --- 0.24240 0.24428 0.24686 0.24991 0.25029 Eigenvalues --- 0.25093 0.25507 0.25772 0.26256 0.26836 Eigenvalues --- 0.29313 0.29903 0.30439 0.31258 0.32436 Eigenvalues --- 0.33242 0.34068 0.34675 0.34953 0.35022 Eigenvalues --- 0.35096 0.35138 0.35335 0.35831 0.35936 Eigenvalues --- 0.35952 0.35993 0.36030 0.36045 0.36200 Eigenvalues --- 0.36359 0.36457 0.36526 0.36735 0.38272 Eigenvalues --- 0.39118 0.40711 0.41463 0.42333 0.42820 Eigenvalues --- 0.43047 0.43714 0.46124 0.46294 0.46709 Eigenvalues --- 0.47030 0.47337 0.47601 0.47918 0.48344 Eigenvalues --- 0.48854 0.49202 0.50079 0.52424 0.52640 Eigenvalues --- 0.53375 0.53669 0.54543 0.55646 0.60196 Eigenvalues --- 0.63778 0.67366 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.03107978D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99193557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 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-0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.906118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102048 6.705070 2 9 0 -1.702570 11.028473 3.033271 3 9 0 2.318828 9.176355 -0.076740 4 8 0 1.178284 8.316404 4.488233 5 7 0 1.080212 11.285397 4.982139 6 7 0 2.363782 11.070276 5.335518 7 7 0 2.163370 13.021384 4.213837 8 7 0 -0.479514 7.325995 6.511641 9 7 0 3.574662 4.013472 12.030601 10 6 0 2.969199 12.138477 4.854044 11 6 0 0.981882 12.445084 4.312200 12 6 0 0.046740 10.313282 5.239720 13 6 0 0.063702 9.133618 4.237821 14 6 0 -1.257056 8.317695 4.394705 15 6 0 -1.259692 7.087766 3.486264 16 6 0 -1.426514 7.894095 5.823190 17 6 0 -2.170223 7.374760 8.071369 18 6 0 -0.876679 7.028123 7.795301 19 6 0 2.819462 4.524361 11.314602 20 6 0 0.069478 6.386038 8.712874 21 6 0 -0.207144 6.275951 10.079602 22 6 0 0.688112 5.664676 10.935347 23 6 0 1.889302 5.153230 10.433613 24 6 0 2.179059 5.260895 9.070842 25 6 0 1.273965 5.871897 8.223259 26 6 0 0.190967 9.630619 2.810351 27 6 0 1.220311 9.175151 1.993050 28 6 0 1.315263 9.631999 0.691716 29 6 0 0.419267 10.535668 0.152273 30 6 0 -0.609695 11.000302 0.959590 31 6 0 -0.701808 10.541717 2.258276 32 1 0 4.029104 12.288365 4.976037 33 1 0 0.044335 12.819359 3.936156 34 1 0 0.998554 7.859074 5.327148 35 1 0 -2.084891 8.972559 4.124026 36 1 0 -2.727218 7.231649 8.980906 37 1 0 -1.123467 6.681968 10.483719 38 1 0 0.467942 5.586107 11.989913 39 1 0 3.106870 4.864888 8.684389 40 1 0 1.491728 5.950137 7.168679 41 1 0 1.938773 8.470462 2.379790 42 1 0 0.529065 10.867670 -0.869149 43 1 0 -1.335777 11.712373 0.596523 44 1 0 -0.907781 10.831040 5.207132 45 1 0 0.197762 9.919862 6.242131 46 1 0 -0.407924 6.452245 3.720857 47 1 0 -2.174128 6.514485 3.626853 48 1 0 -1.195186 7.385562 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846119 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648615 4.215632 4.783235 0.000000 5 N 5.381523 3.407047 5.619118 3.011392 0.000000 6 N 6.198005 4.673041 5.734239 3.115623 1.348595 7 N 7.487644 4.506763 5.763459 4.814823 2.185673 8 N 2.551168 5.225252 7.393329 2.797031 4.522056 9 N 9.328763 12.570256 13.221958 9.008061 10.429956 10 C 7.361446 5.135440 5.788764 4.236678 2.076638 11 C 6.298642 3.293740 5.633366 4.137095 1.342893 12 C 3.966396 2.905168 5.892346 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789478 2.437135 3.822977 15 C 3.753251 3.991305 5.464705 2.908130 5.033180 16 C 1.731539 4.205256 7.104995 2.957267 4.300230 17 C 1.712111 6.241053 9.475706 4.993802 5.949937 18 C 2.538531 6.273900 8.763287 4.101127 5.465134 19 C 8.172122 11.460047 12.314802 7.979496 9.425322 20 C 3.975686 7.546538 9.492247 4.775286 6.240488 21 C 4.688788 8.629805 10.860210 6.111159 7.261954 22 C 6.060153 9.845226 11.672925 6.988362 8.196764 23 C 6.749431 10.108663 11.262217 6.771909 8.244796 24 C 6.283862 9.207837 9.951312 5.598035 7.363395 25 C 4.971695 7.898481 8.994507 4.464884 6.312558 26 C 5.203101 2.364142 3.615168 2.348882 2.871534 27 C 6.352065 3.613875 2.343239 2.639157 3.661614 28 C 7.502472 4.066980 1.343607 4.020335 4.603987 29 C 7.739053 3.611813 2.347022 4.929684 4.932194 30 C 6.831208 2.344210 3.602362 4.780324 4.372409 31 C 5.528754 1.356124 4.054720 3.668715 3.338874 32 H 8.279856 6.181727 6.175776 4.913410 3.114795 33 H 6.212988 2.659727 5.877766 4.676241 2.126066 34 H 4.143982 4.754264 5.716674 0.972230 3.444618 35 H 2.843829 2.358537 6.089393 3.348358 4.012911 36 H 2.442867 7.130227 10.549190 6.050930 6.849784 37 H 4.411151 8.645035 11.383964 6.626861 7.504342 38 H 6.754000 10.702892 12.724769 8.014630 9.053490 39 H 7.106637 9.646534 9.796281 5.765425 7.683550 40 H 4.914380 7.286606 7.974251 3.589186 5.780598 41 H 6.502119 4.497759 2.584041 2.246688 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892014 43 H 7.266504 2.557342 4.498979 5.744434 5.025230 44 H 3.697082 2.323002 6.408455 3.345426 2.051628 45 H 3.623222 3.890637 6.706702 2.570731 2.056935 46 H 4.224708 4.805283 5.410886 2.565154 5.211981 47 H 3.539164 4.577204 6.402250 3.902251 5.932043 48 H 4.648316 3.725414 4.679272 3.269543 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685970 0.000000 9 N 9.802491 12.009830 7.607107 0.000000 10 C 1.318864 1.356005 6.148271 10.857498 0.000000 11 C 2.201574 1.318223 5.760060 11.721276 2.082555 12 C 2.439447 3.586973 3.289165 9.912108 3.467110 13 C 3.200930 4.418586 2.955138 9.963441 4.225024 14 C 4.644599 5.818652 2.463627 10.008933 5.715820 15 C 5.692951 6.888725 3.133422 10.287271 6.727854 16 C 4.969134 6.462691 1.301350 8.865830 6.186786 17 C 6.457470 8.095983 2.300788 7.744513 7.710891 18 C 5.734991 7.614983 1.376318 6.843998 7.039708 19 C 8.877279 11.092823 6.465356 1.159306 9.986791 20 C 6.213892 8.285743 2.455675 5.377983 7.509295 21 C 7.218140 9.248103 3.729225 4.819468 8.471412 22 C 7.961561 10.073542 4.867495 3.501175 9.170371 23 C 7.824776 10.033373 5.070903 2.586476 9.005078 24 C 6.909101 9.155104 4.228731 3.501991 8.105976 25 C 6.045650 8.245100 2.849338 4.821079 7.314059 26 C 3.629078 4.166224 4.411393 11.314360 4.264341 27 C 4.008880 4.540347 5.169763 11.529888 4.474952 28 C 4.973221 4.961103 6.512327 12.854689 5.132535 29 C 5.561742 5.071191 7.179928 13.913670 5.583709 30 C 5.291050 4.729141 6.659035 13.743795 5.410240 31 C 4.375687 4.264060 5.336796 12.506178 4.771158 32 H 2.094341 2.144582 6.878287 10.883346 1.077380 33 H 3.224491 2.146679 6.089711 12.471042 3.140215 34 H 3.489375 5.407929 1.967710 8.146242 4.735036 35 H 5.065454 5.869307 3.314983 10.914990 6.008310 36 H 7.344535 8.953426 3.340411 7.705257 8.576545 37 H 7.610658 9.502784 4.075150 5.620154 8.844017 38 H 8.829002 10.891519 5.825491 3.482319 10.005522 39 H 7.090412 9.349035 4.862101 3.484375 8.221654 40 H 5.507884 7.693161 2.492084 5.632723 6.770230 41 H 3.959292 4.911727 4.922408 10.755418 4.542912 42 H 6.473418 5.757272 8.248439 14.921770 6.350130 43 H 6.046247 5.200240 7.413644 14.632963 6.069668 44 H 3.282810 3.900796 3.764372 10.636318 4.106706 45 H 2.614773 4.194881 2.694343 8.932820 3.811810 46 H 5.622784 7.071645 2.925242 9.532075 6.709867 47 H 6.653375 7.842077 3.442713 10.484590 7.719398 48 H 5.883883 6.795910 4.133243 11.228437 6.764157 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891951 2.504108 1.499575 2.477745 17 C 7.055161 4.644143 4.772850 3.903955 4.683441 18 C 6.702963 4.263328 4.239469 3.656739 4.326437 19 C 10.730712 8.837634 8.883709 8.882137 9.192030 20 C 7.543902 5.242762 5.251222 4.913001 5.438434 21 C 8.528477 6.307848 6.508919 6.130994 6.725994 22 C 9.482949 7.379774 7.568375 7.321352 7.829940 23 C 9.563798 7.549681 7.587104 7.508782 7.869196 24 C 8.700028 6.689611 6.544526 6.558748 6.808082 25 C 7.654311 5.489397 5.290300 5.200560 5.507892 26 C 3.286686 2.527580 1.516864 2.516092 3.004559 27 C 4.015938 3.635035 2.525562 3.555351 3.568933 28 C 4.597009 4.770496 3.793368 4.696418 4.573074 29 C 4.611658 5.105913 4.334036 5.072247 5.081577 30 C 3.982524 4.384338 3.832071 4.406299 4.702607 31 C 3.267448 3.082453 2.547026 3.133512 3.707959 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824838 3.698116 4.708382 5.895256 34 H 4.697008 2.633767 1.919647 2.483457 3.013875 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920489 5.584602 5.822678 4.937015 5.689062 37 H 8.702508 6.485009 6.814044 6.306310 7.010535 38 H 10.308103 8.251587 8.534821 8.253749 8.806347 39 H 9.005053 7.135484 6.874220 7.026173 7.143427 40 H 7.113632 4.984567 4.556725 4.566845 4.735471 41 H 4.521888 3.892939 2.721754 3.781076 3.655996 42 H 5.435039 6.152907 5.413376 6.115616 6.037959 43 H 4.440119 5.042628 4.676277 5.094725 5.453749 44 H 2.641376 1.086391 2.182793 2.664383 4.134892 45 H 3.273564 1.087388 2.157177 2.845421 4.211858 46 H 6.180240 4.173880 2.771181 2.157545 1.088315 47 H 6.752933 4.686625 3.498717 2.163836 1.088398 48 H 5.817111 4.236186 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015636 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828743 7.189095 6.532474 10.539377 7.366112 28 C 6.072040 8.467763 7.876909 11.882604 8.742266 29 C 6.522585 8.911166 8.508715 12.903268 9.519751 30 C 5.828406 8.133707 7.910527 12.685551 9.047990 31 C 4.499301 6.780701 6.560074 11.429127 7.715334 32 H 7.056277 8.494483 7.725613 10.095563 8.029947 33 H 5.475630 7.186648 7.019949 11.443329 8.012820 34 H 2.475528 4.219770 3.209168 7.091235 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676576 4.580872 2.144142 41 H 4.849160 7.104821 6.271751 9.807047 6.924380 42 H 7.579831 9.970930 9.580759 13.925777 10.588268 43 H 6.473448 8.682425 8.600894 13.557682 9.809166 44 H 3.045367 4.662991 4.600192 9.537700 5.744850 45 H 2.630118 3.928233 3.453827 7.855871 4.313809 46 H 2.745225 4.783690 4.141553 8.473354 5.015230 47 H 2.699286 4.527009 4.395812 9.380726 5.560385 48 H 3.427759 5.713920 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002526 7.889281 6.678357 27 C 8.708347 9.621401 9.373713 8.144676 7.051941 28 C 10.085295 11.002951 10.737478 9.490124 8.418088 29 C 10.820787 11.835266 11.697760 10.510042 9.360667 30 C 10.278918 11.387227 11.410098 10.320385 9.088982 31 C 8.922700 10.050321 10.128463 9.088318 7.828915 32 H 8.952167 9.515716 9.234394 8.341188 7.701058 33 H 8.978939 10.029587 10.217160 9.383625 8.255814 34 H 5.152262 6.030228 5.847307 4.707374 3.523093 35 H 6.801949 8.063854 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090332 8.710369 7.424906 6.429668 42 H 11.895421 12.901262 12.738033 11.530908 10.401178 43 H 10.988962 12.147512 12.255277 11.215602 9.954347 44 H 6.706765 7.877223 8.208368 7.448715 6.200817 45 H 5.307375 6.354001 6.568912 5.799407 4.633476 46 H 6.364356 7.339648 7.212890 6.060870 4.841196 47 H 6.750103 7.894852 8.043411 7.082284 5.781800 48 H 7.781494 8.868917 8.852965 7.736345 6.466788 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146368 5.145836 5.725087 6.274677 6.269722 33 H 3.384818 4.294046 4.722384 4.435492 3.549178 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708933 3.937825 4.876131 4.948630 4.037524 36 H 7.235096 8.257743 9.529638 9.937891 9.111979 37 H 8.324833 9.154273 10.513486 11.134172 10.470004 38 H 10.034896 10.648219 12.030646 12.830831 12.334619 39 H 8.106726 8.179944 9.477237 10.591409 10.541759 40 H 5.850893 6.104222 7.452402 8.450279 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261351 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360023 3.612573 4.717616 5.485743 5.324484 47 H 3.996329 4.612015 5.523565 5.913402 5.448330 48 H 2.664194 3.039434 3.796018 4.215342 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728746 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378302 5.239257 0.000000 35 H 2.802891 7.007241 4.400769 3.492132 0.000000 36 H 7.762254 9.341159 8.022064 5.255948 5.199292 37 H 9.095788 9.397619 9.049967 5.699015 6.827652 38 H 10.983220 10.334243 10.833391 7.059770 8.936285 39 H 9.382288 8.349275 9.756968 4.968019 8.038921 40 H 7.071510 7.170711 7.728542 2.697869 5.585441 41 H 3.358203 5.068172 4.992402 3.153526 4.414106 42 H 3.376697 6.959515 5.209128 6.904069 5.946092 43 H 2.129267 6.949378 3.779323 6.532674 4.528911 44 H 2.970165 5.152673 2.544664 3.532860 2.452073 45 H 4.131226 4.678886 3.707848 2.392762 3.254883 46 H 4.353078 7.437943 6.386786 2.556858 3.053972 47 H 4.501036 8.581263 6.690940 3.842504 2.509437 48 H 3.199722 7.599721 5.770378 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845885 10.140872 7.356125 5.430041 42 H 10.993071 12.212230 13.901587 11.573615 9.471828 43 H 9.607855 11.095346 13.061159 11.490811 9.186478 44 H 5.523345 6.715928 8.683781 7.987722 5.781741 45 H 4.825235 5.497333 7.203571 6.322997 4.276863 46 H 5.801268 6.804490 8.360300 6.285708 3.968409 47 H 5.430112 6.938916 8.819478 7.495918 5.128501 48 H 6.718461 8.073490 9.858027 7.989873 5.623913 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477673 7.181810 6.118638 1.767397 0.000000 46 H 3.373225 6.437552 6.187998 4.651099 4.329902 47 H 4.721967 6.817001 6.074848 4.767973 4.905318 48 H 3.317000 5.104602 4.705755 4.427634 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4766886951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4368414980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3376 2014. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004746 0.000001695 2 9 0.000002546 0.000003780 0.000001743 3 9 -0.000002044 -0.000001712 -0.000000944 4 8 -0.000000910 -0.000001064 -0.000000484 5 7 0.000003980 -0.000001050 0.000000259 6 7 0.000003925 -0.000003141 -0.000000469 7 7 0.000006297 -0.000002538 0.000000179 8 7 -0.000001287 0.000000960 0.000000151 9 7 -0.000003428 -0.000006625 -0.000002963 10 6 0.000005285 -0.000003923 -0.000000658 11 6 0.000005514 -0.000000670 0.000000610 12 6 0.000002650 0.000000442 0.000000578 13 6 0.000000352 0.000000754 0.000000298 14 6 -0.000000938 0.000002704 0.000000851 15 6 -0.000003314 0.000002977 0.000000549 16 6 -0.000000812 0.000002648 0.000000779 17 6 -0.000000321 0.000003263 0.000001104 18 6 -0.000001037 0.000001285 0.000000325 19 6 -0.000002727 -0.000005478 -0.000002137 20 6 -0.000001520 -0.000000387 -0.000000359 21 6 -0.000000934 -0.000000280 -0.000000327 22 6 -0.000001519 -0.000001837 -0.000000869 23 6 -0.000002590 -0.000003585 -0.000001749 24 6 -0.000003069 -0.000003758 -0.000001991 25 6 -0.000002642 -0.000002130 -0.000001182 26 6 0.000000219 0.000000904 0.000000346 27 6 -0.000000910 -0.000000510 -0.000000341 28 6 -0.000000937 -0.000000338 -0.000000260 29 6 0.000000189 0.000001191 0.000000449 30 6 0.000001370 0.000002565 0.000001133 31 6 0.000001384 0.000002372 0.000001077 32 1 0.000005567 -0.000005628 -0.000001122 33 1 0.000005820 0.000000813 0.000001231 34 1 -0.000001108 -0.000000982 -0.000000552 35 1 -0.000000040 0.000004089 0.000001453 36 1 -0.000000041 0.000003902 0.000001376 37 1 -0.000000060 0.000001043 0.000000358 38 1 -0.000000923 -0.000001816 -0.000000771 39 1 -0.000003878 -0.000005143 -0.000002433 40 1 -0.000003062 -0.000002239 -0.000001269 41 1 -0.000001780 -0.000001732 -0.000000900 42 1 0.000000139 0.000001263 0.000000479 43 1 0.000002258 0.000003801 0.000001714 44 1 0.000003445 0.000001990 0.000001253 45 1 0.000002607 0.000000022 0.000000435 46 1 -0.000004194 0.000001580 -0.000000108 47 1 -0.000004143 0.000004349 0.000000891 48 1 -0.000003438 0.000003123 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000002403 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 0.000000044 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 30 DE= -5.91D-12 DEPred=-3.91D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00244 0.00271 0.00352 0.00676 Eigenvalues --- 0.00833 0.01126 0.01388 0.01650 0.01693 Eigenvalues --- 0.01826 0.01879 0.01930 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02226 0.02237 0.02240 Eigenvalues --- 0.02248 0.02256 0.02261 0.02270 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02334 0.02524 Eigenvalues --- 0.02570 0.02802 0.03693 0.03933 0.04652 Eigenvalues --- 0.04733 0.04978 0.05429 0.05452 0.05606 Eigenvalues --- 0.05698 0.05924 0.05962 0.06534 0.06883 Eigenvalues --- 0.07482 0.08205 0.08484 0.09581 0.12919 Eigenvalues --- 0.15123 0.15552 0.15723 0.15894 0.15982 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16023 Eigenvalues --- 0.16027 0.16060 0.16090 0.16501 0.17114 Eigenvalues --- 0.19196 0.19848 0.20452 0.22015 0.22088 Eigenvalues --- 0.22752 0.22866 0.23084 0.23709 0.23923 Eigenvalues --- 0.24247 0.24435 0.24688 0.24990 0.25029 Eigenvalues --- 0.25094 0.25508 0.25774 0.26246 0.26892 Eigenvalues --- 0.29328 0.29909 0.30428 0.31275 0.32517 Eigenvalues --- 0.33245 0.34054 0.34676 0.34955 0.35022 Eigenvalues --- 0.35099 0.35143 0.35333 0.35831 0.35936 Eigenvalues --- 0.35951 0.35993 0.36031 0.36048 0.36204 Eigenvalues --- 0.36361 0.36458 0.36526 0.36747 0.38225 Eigenvalues --- 0.39116 0.40753 0.41462 0.42308 0.42814 Eigenvalues --- 0.43048 0.43721 0.46125 0.46283 0.46711 Eigenvalues --- 0.47011 0.47335 0.47601 0.47923 0.48358 Eigenvalues --- 0.48853 0.49228 0.50107 0.52356 0.52631 Eigenvalues --- 0.53375 0.53682 0.54549 0.55638 0.60186 Eigenvalues --- 0.63748 0.67275 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.12470464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01291236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.870268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902058 8.102074 6.705075 2 9 0 -1.702577 11.028457 3.033264 3 9 0 2.318854 9.176378 -0.076728 4 8 0 1.178290 8.316408 4.488237 5 7 0 1.080192 11.285404 4.982141 6 7 0 2.363766 11.070293 5.335515 7 7 0 2.163332 13.021406 4.213846 8 7 0 -0.479514 7.325981 6.511635 9 7 0 3.574651 4.013442 12.030593 10 6 0 2.969171 12.138503 4.854046 11 6 0 0.981849 12.445094 4.312208 12 6 0 0.046730 10.313278 5.239720 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257050 8.317683 4.394699 15 6 0 -1.259673 7.087752 3.486263 16 6 0 -1.426510 7.894089 5.823186 17 6 0 -2.170210 7.374788 8.071376 18 6 0 -0.876673 7.028127 7.795301 19 6 0 2.819453 4.524337 11.314595 20 6 0 0.069479 6.386036 8.712872 21 6 0 -0.207114 6.276007 10.079610 22 6 0 0.688140 5.664725 10.935354 23 6 0 1.889296 5.153214 10.433608 24 6 0 2.179025 5.260821 9.070826 25 6 0 1.273934 5.871831 8.223245 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220325 9.175161 1.993056 28 6 0 1.315280 9.632012 0.691723 29 6 0 0.419280 10.535676 0.152277 30 6 0 -0.609690 11.000299 0.959589 31 6 0 -0.701807 10.541710 2.258274 32 1 0 4.029076 12.288399 4.976036 33 1 0 0.044298 12.819362 3.936170 34 1 0 0.998558 7.859073 5.327149 35 1 0 -2.084888 8.972541 4.124014 36 1 0 -2.727199 7.231692 8.980918 37 1 0 -1.123409 6.682078 10.483735 38 1 0 0.467994 5.586202 11.989928 39 1 0 3.106810 4.864763 8.684364 40 1 0 1.491673 5.950027 7.168656 41 1 0 1.938790 8.470476 2.379799 42 1 0 0.529082 10.867681 -0.869144 43 1 0 -1.335775 11.712365 0.596519 44 1 0 -0.907796 10.831028 5.207129 45 1 0 0.197753 9.919860 6.242131 46 1 0 -0.407901 6.452238 3.720860 47 1 0 -2.174105 6.514463 3.626851 48 1 0 -1.195167 7.385544 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846098 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648607 4.215632 4.783235 0.000000 5 N 5.381488 3.407044 5.619112 3.011396 0.000000 6 N 6.197977 4.673035 5.734222 3.115624 1.348595 7 N 7.487604 4.506758 5.763458 4.814831 2.185673 8 N 2.551168 5.225254 7.393332 2.797034 4.522065 9 N 9.328762 12.570262 13.221957 9.008062 10.429978 10 C 7.361413 5.135434 5.788750 4.236683 2.076638 11 C 6.298601 3.293737 5.633369 4.137103 1.342893 12 C 3.966363 2.905168 5.892343 2.415087 1.442020 13 C 3.993390 2.856769 4.868558 1.404578 2.493484 14 C 2.844359 3.065990 5.789482 2.437136 3.822978 15 C 3.753269 3.991307 5.464716 2.908128 5.033181 16 C 1.731539 4.205252 7.104998 2.957266 4.300225 17 C 1.712111 6.241037 9.475706 4.993794 5.949908 18 C 2.538531 6.273895 8.763288 4.101123 5.465126 19 C 8.172122 11.460052 12.314801 7.979498 9.425340 20 C 3.975685 7.546536 9.492247 4.775284 6.240490 21 C 4.688788 8.629785 10.860196 6.111140 7.261916 22 C 6.060153 9.845211 11.672912 6.988347 8.196737 23 C 6.749430 10.108666 11.262216 6.771909 8.244810 24 C 6.283860 9.207856 9.951326 5.598054 7.363449 25 C 4.971693 7.898501 8.994522 4.464906 6.312612 26 C 5.203091 2.364143 3.615168 2.348882 2.871532 27 C 6.352061 3.613875 2.343239 2.639158 3.661611 28 C 7.502469 4.066980 1.343608 4.020335 4.603982 29 C 7.739048 3.611813 2.347022 4.929685 4.932188 30 C 6.831198 2.344210 3.602362 4.780324 4.372403 31 C 5.528740 1.356124 4.054720 3.668715 3.338870 32 H 8.279825 6.181719 6.175755 4.913414 3.114795 33 H 6.212943 2.659728 5.877779 4.676250 2.126066 34 H 4.143976 4.754265 5.716674 0.972230 3.444625 35 H 2.843827 2.358536 6.089395 3.348358 4.012911 36 H 2.442868 7.130209 10.549190 6.050921 6.849748 37 H 4.411151 8.644997 11.383940 6.626828 7.504267 38 H 6.754002 10.702867 12.724749 8.014606 9.053441 39 H 7.106635 9.646567 9.796306 5.765459 7.683636 40 H 4.914376 7.286643 7.974281 3.589236 5.780694 41 H 6.502119 4.497759 2.584041 2.246689 3.928510 42 H 8.762995 4.498326 2.586834 5.969254 5.892007 43 H 7.266492 2.557342 4.498978 5.744434 5.025224 44 H 3.697041 2.323004 6.408454 3.345426 2.051628 45 H 3.623188 3.890639 6.706699 2.570730 2.056936 46 H 4.224727 4.805285 5.410897 2.565151 5.211981 47 H 3.539193 4.577207 6.402263 3.902249 5.932044 48 H 4.648331 3.725419 4.679285 3.269542 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846377 6.685980 0.000000 9 N 9.802522 12.009861 7.607106 0.000000 10 C 1.318864 1.356005 6.148284 10.857534 0.000000 11 C 2.201574 1.318223 5.760068 11.721298 2.082555 12 C 2.439448 3.586973 3.289171 9.912119 3.467110 13 C 3.200928 4.418589 2.955142 9.963445 4.225024 14 C 4.644599 5.818653 2.463626 10.008931 5.715820 15 C 5.692950 6.888729 3.133413 10.287256 6.727855 16 C 4.969133 6.462687 1.301350 8.865829 6.186784 17 C 6.457447 8.095950 2.300788 7.744512 7.710864 18 C 5.734989 7.614975 1.376318 6.843998 7.039705 19 C 8.877307 11.092849 6.465355 1.159305 9.986823 20 C 6.213900 8.285746 2.455674 5.377982 7.509303 21 C 7.218105 9.248060 3.729222 4.819468 8.471373 22 C 7.961538 10.073511 4.867492 3.501175 9.170344 23 C 7.824799 10.033393 5.070902 2.586476 9.005104 24 C 6.909170 9.155172 4.228732 3.501991 8.106052 25 C 6.045719 8.245164 2.849340 4.821079 7.314131 26 C 3.629069 4.166226 4.411395 11.314363 4.264335 27 C 4.008868 4.540349 5.169766 11.529889 4.474944 28 C 4.973206 4.961101 6.512329 12.854690 5.132521 29 C 5.561726 5.071184 7.179930 13.913672 5.583693 30 C 5.291037 4.729134 6.659037 13.743799 5.410226 31 C 4.375677 4.264056 5.336798 12.506182 4.771149 32 H 2.094341 2.144582 6.878302 10.883390 1.077380 33 H 3.224491 2.146679 6.089716 12.471058 3.140215 34 H 3.489382 5.407940 1.967712 8.146244 4.735046 35 H 5.065453 5.869306 3.314984 10.914991 6.008309 36 H 7.344505 8.953383 3.340411 7.705255 8.576509 37 H 7.610584 9.502697 4.075143 5.620156 8.843935 38 H 8.828953 10.891459 5.825487 3.482319 10.005466 39 H 7.090521 9.349144 4.862105 3.484375 8.221774 40 H 5.508001 7.693272 2.492088 5.632724 6.770351 41 H 3.959281 4.911731 4.922411 10.755418 4.542906 42 H 6.473400 5.757264 8.248442 14.921772 6.350111 43 H 6.046234 5.200230 7.413646 14.632968 6.069653 44 H 3.282811 3.900794 3.764375 10.636327 4.106706 45 H 2.614777 4.194881 2.694352 8.932833 3.811812 46 H 5.622782 7.071650 2.925231 9.532056 6.709868 47 H 6.653374 7.842080 3.442699 10.484568 7.719399 48 H 5.883882 6.795918 4.133235 11.228422 6.764159 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529090 1.560367 0.000000 15 C 5.865810 3.896834 2.549847 1.529050 0.000000 16 C 5.366088 2.891945 2.504106 1.499574 2.477745 17 C 7.055127 4.644116 4.772839 3.903955 4.683452 18 C 6.702952 4.263318 4.239464 3.656738 4.326436 19 C 10.730731 8.837643 8.883712 8.882134 9.192015 20 C 7.543901 5.242760 5.251221 4.912999 5.438427 21 C 8.528435 6.307815 6.508900 6.130989 6.725997 22 C 9.482918 7.379750 7.568361 7.321347 7.829939 23 C 9.563812 7.549687 7.587105 7.508780 7.869183 24 C 8.700083 6.689647 6.544545 6.558748 6.808058 25 C 7.654365 5.489435 5.290322 5.200561 5.507869 26 C 3.286690 2.527580 1.516864 2.516093 3.004563 27 C 4.015944 3.635033 2.525562 3.555354 3.568940 28 C 4.597011 4.770494 3.793368 4.696421 4.573084 29 C 4.611658 5.105911 4.334036 5.072250 5.081587 30 C 3.982522 4.384336 3.832071 4.406301 4.702615 31 C 3.267448 3.082452 2.547026 3.133513 3.707965 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077258 2.824837 3.698121 4.708383 5.895262 34 H 4.697017 2.633770 1.919648 2.483456 3.013869 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920446 5.584570 5.822666 4.937016 5.689076 37 H 8.702426 6.484947 6.814010 6.306300 7.010546 38 H 10.308047 8.251547 8.534798 8.253743 8.806350 39 H 9.005144 7.135543 6.874252 7.026176 7.143395 40 H 7.113727 4.984638 4.556768 4.566849 4.735435 41 H 4.521894 3.892937 2.721754 3.781080 3.656003 42 H 5.435038 6.152905 5.413376 6.115619 6.037970 43 H 4.440115 5.042626 4.676277 5.094726 5.453757 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273563 1.087388 2.157177 2.845422 4.211856 46 H 6.180245 4.173878 2.771181 2.157545 1.088315 47 H 6.752936 4.686624 3.498718 2.163836 1.088398 48 H 5.817119 4.236188 2.805017 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714050 3.015638 2.496410 3.708590 1.398779 22 C 5.964568 4.392819 3.763966 2.446795 2.417118 23 C 6.305787 5.195683 4.257529 1.427171 2.791507 24 C 5.520973 4.937975 3.753349 2.446846 2.417524 25 C 4.140315 3.760861 2.478965 3.709558 1.398160 26 C 3.835226 6.192118 5.723858 10.261831 6.736604 27 C 4.828745 7.189092 6.532473 10.539377 7.366111 28 C 6.072042 8.467760 7.876908 11.882604 8.742266 29 C 6.522586 8.911161 8.508713 12.903269 9.519751 30 C 5.828406 8.133699 7.910524 12.685553 9.047989 31 C 4.499299 6.780690 6.560069 11.429130 7.715332 32 H 7.056277 8.494459 7.725612 10.095602 8.029959 33 H 5.475621 7.186610 7.019935 11.443342 8.012815 34 H 2.475527 4.219764 3.209165 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207164 6.598573 2.934007 37 H 4.825097 2.719397 2.721821 4.570814 2.155593 38 H 6.851584 5.051160 4.634887 2.667019 3.396711 39 H 6.157446 5.875621 4.619385 2.667692 3.397125 40 H 3.755724 4.031654 2.676574 4.580873 2.144141 41 H 4.849163 7.104820 6.271752 9.807047 6.924380 42 H 7.579833 9.970926 9.580758 13.925778 10.588267 43 H 6.473447 8.682415 8.600891 13.557685 9.809165 44 H 3.045357 4.662959 4.600180 9.537708 5.744846 45 H 2.630113 3.928203 3.453816 7.855881 4.313807 46 H 2.745227 4.783703 4.141553 8.473336 5.015223 47 H 2.699287 4.527027 4.395811 9.380706 5.560375 48 H 3.427760 5.713929 5.375398 10.150847 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397389 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015860 9.054897 9.002527 7.889298 6.678376 27 C 8.708331 9.621387 9.373713 8.144691 7.051958 28 C 10.085280 11.002938 10.737478 9.490139 8.418105 29 C 10.820771 11.835252 11.697760 10.510057 9.360683 30 C 10.278900 11.387212 11.410099 10.320403 9.089000 31 C 8.922682 10.050307 10.128464 9.088336 7.828933 32 H 8.952130 9.515691 9.234425 8.341274 7.701137 33 H 8.978895 10.029554 10.217169 9.383672 8.255859 34 H 5.152245 6.030215 5.847308 4.707391 3.523114 35 H 6.801945 8.063850 8.378089 7.511908 6.140014 36 H 2.910548 4.235534 5.267106 5.288048 4.293292 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140308 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384217 2.136752 1.079667 41 H 8.289010 9.090319 8.710368 7.424921 6.429685 42 H 11.895405 12.901249 12.738033 11.530923 10.401194 43 H 10.988944 12.147498 12.255279 11.215620 9.954364 44 H 6.706731 7.877199 8.208372 7.448746 6.200849 45 H 5.307337 6.353975 6.568920 5.799448 4.633521 46 H 6.364359 7.339646 7.212874 6.060841 4.841168 47 H 6.750112 7.894854 8.043393 7.082247 5.781763 48 H 7.781495 8.868914 8.852953 7.736325 6.466768 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145824 5.725069 6.274656 6.269704 33 H 3.384829 4.294058 4.722396 4.435502 3.549186 34 H 3.181955 3.591301 4.973007 5.854832 5.615100 35 H 2.708933 3.937826 4.876132 4.948631 4.037524 36 H 7.235086 8.257739 9.529634 9.937885 9.111969 37 H 8.324801 9.154244 10.513459 11.134143 10.469971 38 H 10.034873 10.648197 12.030624 12.830809 12.334595 39 H 8.106757 8.179973 9.477264 10.591438 10.541789 40 H 5.850932 6.104258 7.452435 8.450312 8.274871 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195362 5.173838 5.234491 4.261352 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612580 4.717625 5.485752 5.324491 47 H 3.996334 4.612023 5.523576 5.913414 5.448340 48 H 2.664201 3.039443 3.796031 4.215356 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416535 5.378312 5.239265 0.000000 35 H 2.802890 7.007240 4.400767 3.492132 0.000000 36 H 7.762241 9.341126 8.022017 5.255940 5.199292 37 H 9.095753 9.397536 9.049885 5.698986 6.827643 38 H 10.983196 10.334188 10.833335 7.059750 8.936280 39 H 9.382319 8.349409 9.757047 4.968049 8.038927 40 H 7.071546 7.170841 7.728624 2.697919 5.585448 41 H 3.358203 5.068163 4.992414 3.153526 4.414107 42 H 3.376697 6.959491 5.209137 6.904069 5.946093 43 H 2.129267 6.949360 3.779327 6.532674 4.528910 44 H 2.970166 5.152673 2.544660 3.532861 2.452072 45 H 4.131225 4.678889 3.707845 2.392764 3.254886 46 H 4.353082 7.437943 6.386792 2.556849 3.053973 47 H 4.501043 8.581264 6.690945 3.842497 2.509438 48 H 3.199730 7.599721 5.770390 3.655817 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265541 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302853 4.943190 4.290755 0.000000 40 H 4.767163 4.285359 4.942161 2.466543 0.000000 41 H 8.178070 8.845859 10.140852 7.356152 5.430077 42 H 10.993066 12.212201 13.901564 11.573643 9.471860 43 H 9.607843 11.095311 13.061135 11.490842 9.186512 44 H 5.523308 6.715865 8.683741 7.987774 5.781800 45 H 4.825200 5.497264 7.203527 6.323062 4.276944 46 H 5.801285 6.804503 8.360305 6.285669 3.968362 47 H 5.430135 6.938942 8.819491 7.495866 5.128441 48 H 6.718473 8.073498 9.858029 7.989846 5.623883 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655003 6.243962 4.713560 0.000000 45 H 4.477670 7.181808 6.118637 1.767398 0.000000 46 H 3.373232 6.437563 6.188005 4.651096 4.329899 47 H 4.721974 6.817015 6.074858 4.767971 4.905316 48 H 3.317008 5.104616 4.705766 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770929200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372457138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000021 0.000013 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2237 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000004739 0.000001733 2 9 0.000002578 0.000003722 0.000001728 3 9 -0.000002082 -0.000001710 -0.000000912 4 8 -0.000000806 -0.000001001 -0.000000535 5 7 0.000004125 -0.000001242 0.000000306 6 7 0.000003705 -0.000003051 -0.000000558 7 7 0.000006444 -0.000002520 -0.000000029 8 7 -0.000001240 0.000001027 0.000000133 9 7 -0.000003313 -0.000006684 -0.000002876 10 6 0.000005315 -0.000003940 -0.000000526 11 6 0.000005342 -0.000000772 0.000000818 12 6 0.000002709 0.000000691 0.000000577 13 6 0.000000179 0.000000645 0.000000305 14 6 -0.000000892 0.000002797 0.000000799 15 6 -0.000003336 0.000002984 0.000000443 16 6 -0.000000735 0.000002606 0.000000904 17 6 -0.000000367 0.000003196 0.000001139 18 6 -0.000000998 0.000001396 0.000000226 19 6 -0.000003184 -0.000005189 -0.000002535 20 6 -0.000001522 -0.000000404 -0.000000421 21 6 -0.000000936 -0.000000306 -0.000000187 22 6 -0.000001367 -0.000001961 -0.000000891 23 6 -0.000002382 -0.000003710 -0.000001692 24 6 -0.000003048 -0.000003745 -0.000001711 25 6 -0.000002563 -0.000002128 -0.000001190 26 6 0.000000231 0.000000799 0.000000340 27 6 -0.000000910 -0.000000510 -0.000000297 28 6 -0.000000835 -0.000000346 -0.000000346 29 6 0.000000153 0.000001141 0.000000457 30 6 0.000001322 0.000002603 0.000001170 31 6 0.000001371 0.000002485 0.000001082 32 1 0.000005596 -0.000005629 -0.000001108 33 1 0.000005803 0.000000841 0.000001167 34 1 -0.000001135 -0.000001059 -0.000000483 35 1 -0.000000034 0.000004078 0.000001452 36 1 -0.000000106 0.000003886 0.000001380 37 1 -0.000000094 0.000000976 0.000000357 38 1 -0.000000972 -0.000001838 -0.000000821 39 1 -0.000003915 -0.000005079 -0.000002448 40 1 -0.000003042 -0.000002200 -0.000001274 41 1 -0.000001812 -0.000001751 -0.000000917 42 1 0.000000131 0.000001266 0.000000456 43 1 0.000002273 0.000003799 0.000001708 44 1 0.000003447 0.000001953 0.000001298 45 1 0.000002630 0.000000045 0.000000399 46 1 -0.000004170 0.000001571 -0.000000050 47 1 -0.000004134 0.000004393 0.000000870 48 1 -0.000003437 0.000003136 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000058 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 31 DE= -2.27D-12 DEPred=-1.87D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00259 0.00268 0.00342 0.00685 Eigenvalues --- 0.00844 0.01121 0.01371 0.01634 0.01693 Eigenvalues --- 0.01823 0.01874 0.01932 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02264 0.02271 0.02282 Eigenvalues --- 0.02296 0.02310 0.02315 0.02338 0.02526 Eigenvalues --- 0.02571 0.02792 0.03689 0.03913 0.04647 Eigenvalues --- 0.04795 0.04982 0.05429 0.05452 0.05605 Eigenvalues --- 0.05699 0.05910 0.05990 0.06534 0.06886 Eigenvalues --- 0.07463 0.08188 0.08505 0.09580 0.12920 Eigenvalues --- 0.15142 0.15538 0.15740 0.15892 0.15984 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16022 Eigenvalues --- 0.16028 0.16062 0.16094 0.16529 0.17127 Eigenvalues --- 0.19180 0.19768 0.20468 0.22020 0.22089 Eigenvalues --- 0.22735 0.22882 0.23082 0.23713 0.23927 Eigenvalues --- 0.24243 0.24446 0.24676 0.24990 0.25026 Eigenvalues --- 0.25100 0.25551 0.25780 0.26219 0.26958 Eigenvalues --- 0.29360 0.29917 0.30413 0.31277 0.32585 Eigenvalues --- 0.33254 0.34065 0.34683 0.34957 0.35022 Eigenvalues --- 0.35100 0.35161 0.35335 0.35831 0.35936 Eigenvalues --- 0.35951 0.35993 0.36031 0.36052 0.36206 Eigenvalues --- 0.36362 0.36463 0.36526 0.36740 0.38213 Eigenvalues --- 0.39151 0.40768 0.41450 0.42317 0.42804 Eigenvalues --- 0.43048 0.43729 0.46126 0.46301 0.46753 Eigenvalues --- 0.47028 0.47339 0.47603 0.47928 0.48370 Eigenvalues --- 0.48853 0.49234 0.50147 0.52303 0.52672 Eigenvalues --- 0.53366 0.53677 0.54558 0.55631 0.60176 Eigenvalues --- 0.63722 0.67243 1.28662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.32343179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83245779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 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-0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 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 0.000055 0.000004 NO Predicted change in Energy=-3.336793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102030 6.705063 2 9 0 -1.702563 11.028481 3.033281 3 9 0 2.318818 9.176352 -0.076746 4 8 0 1.178281 8.316394 4.488226 5 7 0 1.080223 11.285389 4.982137 6 7 0 2.363796 11.070258 5.335498 7 7 0 2.163380 13.021377 4.213836 8 7 0 -0.479515 7.325998 6.511642 9 7 0 3.574668 4.013499 12.030613 10 6 0 2.969213 12.138460 4.854026 11 6 0 0.981890 12.445082 4.312208 12 6 0 0.046749 10.313276 5.239722 13 6 0 0.063702 9.133614 4.237820 14 6 0 -1.257058 8.317697 4.394705 15 6 0 -1.259702 7.087770 3.486261 16 6 0 -1.426516 7.894093 5.823190 17 6 0 -2.170232 7.374742 8.071363 18 6 0 -0.876683 7.028117 7.795299 19 6 0 2.819466 4.524382 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207159 6.275930 10.079598 22 6 0 0.688099 5.664662 10.935346 23 6 0 1.889303 5.153243 10.433619 24 6 0 2.179073 5.260928 9.070853 25 6 0 1.273976 5.871923 8.223267 26 6 0 0.190966 9.630619 2.810351 27 6 0 1.220306 9.175148 1.993046 28 6 0 1.315256 9.632000 0.691714 29 6 0 0.419264 10.535676 0.152276 30 6 0 -0.609693 11.000312 0.959597 31 6 0 -0.701805 10.541723 2.258282 32 1 0 4.029120 12.288341 4.976006 33 1 0 0.044341 12.819365 3.936180 34 1 0 0.998553 7.859067 5.327143 35 1 0 -2.084892 8.972564 4.124029 36 1 0 -2.727229 7.231623 8.980897 37 1 0 -1.123494 6.681927 10.483710 38 1 0 0.467920 5.586078 11.989909 39 1 0 3.106894 4.864942 8.684405 40 1 0 1.491749 5.950177 7.168690 41 1 0 1.938765 8.470453 2.379783 42 1 0 0.529062 10.867680 -0.869145 43 1 0 -1.335772 11.712388 0.596534 44 1 0 -0.907770 10.831038 5.207139 45 1 0 0.197774 9.919854 6.242131 46 1 0 -0.407933 6.452247 3.720847 47 1 0 -2.174138 6.514489 3.626855 48 1 0 -1.195203 7.385568 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846127 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783234 0.000000 5 N 5.381541 3.407042 5.619114 3.011394 0.000000 6 N 6.198027 4.673032 5.734221 3.115619 1.348595 7 N 7.487661 4.506757 5.763460 4.814829 2.185673 8 N 2.551168 5.225249 7.393331 2.797031 4.522051 9 N 9.328764 12.570248 13.221965 9.008061 10.429940 10 C 7.361467 5.135431 5.788749 4.236678 2.076638 11 C 6.298657 3.293737 5.633373 4.137102 1.342893 12 C 3.966412 2.905167 5.892345 2.415088 1.442020 13 C 3.993410 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065992 5.789478 2.437135 3.822977 15 C 3.753241 3.991306 5.464705 2.908128 5.033179 16 C 1.731539 4.205257 7.104995 2.957268 4.300232 17 C 1.712111 6.241057 9.475708 4.993807 5.949952 18 C 2.538531 6.273900 8.763289 4.101130 5.465138 19 C 8.172123 11.460039 12.314808 7.979497 9.425307 20 C 3.975686 7.546535 9.492251 4.775288 6.240486 21 C 4.688787 8.629807 10.860218 6.111168 7.261966 22 C 6.060152 9.845226 11.672934 6.988370 8.196770 23 C 6.749432 10.108656 11.262223 6.771910 8.244785 24 C 6.283863 9.207825 9.951314 5.598028 7.363369 25 C 4.971696 7.898470 8.994508 4.464877 6.312534 26 C 5.203105 2.364142 3.615168 2.348881 2.871531 27 C 6.352067 3.613875 2.343239 2.639157 3.661612 28 C 7.502473 4.066980 1.343608 4.020334 4.603983 29 C 7.739056 3.611813 2.347022 4.929684 4.932189 30 C 6.831212 2.344210 3.602363 4.780324 4.372403 31 C 5.528759 1.356124 4.054720 3.668714 3.338869 32 H 8.279878 6.181717 6.175752 4.913408 3.114795 33 H 6.212999 2.659731 5.877786 4.676252 2.126067 34 H 4.143988 4.754264 5.716674 0.972230 3.444617 35 H 2.843829 2.358538 6.089393 3.348357 4.012911 36 H 2.442867 7.130232 10.549192 6.050936 6.849802 37 H 4.411149 8.645043 11.383976 6.626875 7.504369 38 H 6.753999 10.702894 12.724781 8.014641 9.053504 39 H 7.106638 9.646518 9.796279 5.765413 7.683510 40 H 4.914382 7.286591 7.974246 3.589168 5.780558 41 H 6.502120 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.892008 43 H 7.266508 2.557343 4.498979 5.744433 5.025223 44 H 3.697098 2.323002 6.408455 3.345427 2.051628 45 H 3.623243 3.890637 6.706700 2.570732 2.056936 46 H 4.224702 4.805282 5.410881 2.565148 5.211978 47 H 3.539146 4.577209 6.402252 3.902247 5.932043 48 H 4.648306 3.725415 4.679275 3.269544 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846361 6.685966 0.000000 9 N 9.802480 12.009812 7.607107 0.000000 10 C 1.318864 1.356005 6.148269 10.857484 0.000000 11 C 2.201574 1.318223 5.760055 11.721256 2.082555 12 C 2.439447 3.586973 3.289158 9.912093 3.467110 13 C 3.200925 4.418588 2.955136 9.963437 4.225021 14 C 4.644596 5.818653 2.463628 10.008935 5.715818 15 C 5.692945 6.888726 3.133428 10.287284 6.727850 16 C 4.969138 6.462694 1.301349 8.865831 6.186789 17 C 6.457491 8.095998 2.300788 7.744514 7.710911 18 C 5.735000 7.614987 1.376318 6.843999 7.039717 19 C 8.877270 11.092807 6.465357 1.159305 9.986780 20 C 6.213896 8.285742 2.455675 5.377983 7.509299 21 C 7.218163 9.248117 3.729226 4.819468 8.471435 22 C 7.961578 10.073550 4.867496 3.501175 9.170387 23 C 7.824771 10.033361 5.070904 2.586476 9.005072 24 C 6.909074 9.155076 4.228730 3.501991 8.105949 25 C 6.045627 8.245075 2.849337 4.821079 7.314035 26 C 3.629066 4.166224 4.411392 11.314358 4.264332 27 C 4.008865 4.540349 5.169764 11.529890 4.474941 28 C 4.973204 4.961102 6.512328 12.854692 5.132519 29 C 5.561724 5.071185 7.179928 13.913671 5.583691 30 C 5.291034 4.729134 6.659034 13.743792 5.410224 31 C 4.375674 4.264055 5.336794 12.506173 4.771146 32 H 2.094341 2.144582 6.878286 10.883336 1.077380 33 H 3.224491 2.146679 6.089706 12.471019 3.140215 34 H 3.489371 5.407931 1.967711 8.146242 4.735034 35 H 5.065452 5.869307 3.314983 10.914990 6.008308 36 H 7.344562 8.953444 3.340411 7.705258 8.576571 37 H 7.610698 9.502815 4.075152 5.620154 8.844058 38 H 8.829029 10.891536 5.825492 3.482319 10.005549 39 H 7.090368 9.348991 4.862101 3.484376 8.221607 40 H 5.507839 7.693121 2.492083 5.632723 6.770186 41 H 3.959279 4.911732 4.922410 10.755424 4.542904 42 H 6.473399 5.757265 8.248440 14.921772 6.350111 43 H 6.046232 5.200230 7.413643 14.632958 6.069652 44 H 3.282811 3.900794 3.764364 10.636300 4.106706 45 H 2.614778 4.194881 2.694336 8.932803 3.811813 46 H 5.622775 7.071644 2.925253 9.532093 6.709860 47 H 6.653371 7.842079 3.442716 10.484601 7.719395 48 H 5.883877 6.795913 4.133249 11.228453 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504109 1.499575 2.477744 17 C 7.055172 4.644154 4.772854 3.903954 4.683436 18 C 6.702964 4.263329 4.239470 3.656740 4.326439 19 C 10.730695 8.837620 8.883706 8.882139 9.192042 20 C 7.543897 5.242758 5.251222 4.913002 5.438439 21 C 8.528485 6.307855 6.508925 6.130996 6.725996 22 C 9.482951 7.379775 7.568379 7.321354 7.829945 23 C 9.563785 7.549669 7.587101 7.508784 7.869206 24 C 8.700001 6.689588 6.544517 6.558749 6.808097 25 C 7.654287 5.489376 5.290291 5.200560 5.507906 26 C 3.286691 2.527580 1.516864 2.516092 3.004559 27 C 4.015946 3.635034 2.525562 3.555351 3.568932 28 C 4.597015 4.770495 3.793368 4.696418 4.573074 29 C 4.611661 5.105912 4.334036 5.072247 5.081578 30 C 3.982524 4.384336 3.832071 4.406299 4.702609 31 C 3.267449 3.082451 2.547026 3.133513 3.707961 32 H 3.122628 4.453056 5.120719 6.636837 7.565508 33 H 1.077258 2.824838 3.698124 4.708387 5.895264 34 H 4.697010 2.633765 1.919647 2.483458 3.013878 35 H 4.636695 2.754300 2.157624 1.089690 2.154098 36 H 7.920503 5.584615 5.822684 4.937015 5.689055 37 H 8.702530 6.485027 6.814056 6.306312 7.010532 38 H 10.308113 8.251594 8.534828 8.253751 8.806349 39 H 9.005013 7.135452 6.874206 7.026174 7.143446 40 H 7.113595 4.984533 4.556708 4.566846 4.735491 41 H 4.521897 3.892939 2.721754 3.781076 3.655994 42 H 5.435041 6.152906 5.413376 6.115616 6.037961 43 H 4.440117 5.042626 4.676277 5.094726 5.453752 44 H 2.641373 1.086391 2.182793 2.664383 4.134892 45 H 3.273563 1.087388 2.157177 2.845423 4.211859 46 H 6.180241 4.173878 2.771178 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817117 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261828 6.736605 27 C 4.828744 7.189098 6.532476 10.539379 7.366114 28 C 6.072041 8.467765 7.876911 11.882607 8.742269 29 C 6.522586 8.911168 8.508716 12.903269 9.519753 30 C 5.828407 8.133710 7.910528 12.685548 9.047990 31 C 4.499302 6.780704 6.560074 11.429123 7.715333 32 H 7.056281 8.494507 7.725625 10.095555 8.029954 33 H 5.475631 7.186653 7.019946 11.443309 8.012812 34 H 2.475530 4.219775 3.209171 7.091235 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667693 3.397125 40 H 3.755722 4.031663 2.676576 4.580872 2.144142 41 H 4.849161 7.104823 6.271754 9.807052 6.924384 42 H 7.579832 9.970932 9.580760 13.925779 10.588269 43 H 6.473449 8.682428 8.600895 13.557678 9.809165 44 H 3.045367 4.663000 4.600191 9.537684 5.744843 45 H 2.630122 3.928248 3.453829 7.855854 4.313803 46 H 2.745228 4.783689 4.141559 8.473371 5.015241 47 H 2.699284 4.526997 4.395809 9.380736 5.560386 48 H 3.427759 5.713915 5.375401 10.150875 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708355 9.621408 9.373715 8.144673 7.051938 28 C 10.085302 11.002959 10.737481 9.490122 8.418086 29 C 10.820793 11.835271 11.697761 10.510038 9.360663 30 C 10.278922 11.387230 11.410096 10.320379 9.088976 31 C 8.922704 10.050324 10.128460 9.088310 7.828907 32 H 8.952195 9.515738 9.234391 8.341162 7.701035 33 H 8.978941 10.029583 10.217144 9.383598 8.255790 34 H 5.152270 6.030235 5.847308 4.707368 3.523085 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910541 4.235530 5.267109 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289034 9.090341 8.710374 7.424905 6.429667 42 H 11.895427 12.901268 12.738035 11.530905 10.401175 43 H 10.988965 12.147514 12.255274 11.215594 9.954340 44 H 6.706767 7.877221 8.208354 7.448692 6.200796 45 H 5.307382 6.354003 6.568898 5.799380 4.633450 46 H 6.364363 7.339658 7.212906 6.060891 4.841216 47 H 6.750097 7.894850 8.043419 7.082300 5.781815 48 H 7.781497 8.868923 8.852978 7.736362 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725064 6.274653 6.269701 33 H 3.384833 4.294064 4.722403 4.435509 3.549192 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708933 3.937824 4.876131 4.948630 4.037525 36 H 7.235100 8.257746 9.529640 9.937893 9.111982 37 H 8.324844 9.154284 10.513497 11.134182 10.470013 38 H 10.034904 10.648228 12.030655 12.830839 12.334625 39 H 8.106714 8.179937 9.477231 10.591402 10.541748 40 H 5.850880 6.104212 7.452394 8.450271 8.274827 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261351 45 H 3.443954 4.433382 5.669105 6.124919 5.452023 46 H 3.360019 3.612568 4.717611 5.485740 5.324482 47 H 3.996331 4.612015 5.523567 5.913406 5.448336 48 H 2.664197 3.039437 3.796022 4.215346 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378299 5.239262 0.000000 35 H 2.802892 7.007238 4.400773 3.492133 0.000000 36 H 7.762258 9.341188 8.022071 5.255954 5.199292 37 H 9.095797 9.397666 9.049980 5.699028 6.827653 38 H 10.983225 10.334278 10.833393 7.059780 8.936286 39 H 9.382275 8.349226 9.756932 4.968007 8.038920 40 H 7.071497 7.170665 7.728509 2.697850 5.585440 41 H 3.358203 5.068158 4.992420 3.153526 4.414105 42 H 3.376697 6.959488 5.209144 6.904069 5.946092 43 H 2.129267 6.949357 3.779332 6.532674 4.528912 44 H 2.970165 5.152673 2.544660 3.532858 2.452074 45 H 4.131225 4.678890 3.707845 2.392759 3.254885 46 H 4.353076 7.437933 6.386792 2.556860 3.053972 47 H 4.501041 8.581258 6.690949 3.842504 2.509438 48 H 3.199724 7.599714 5.770390 3.655827 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845897 10.140884 7.356120 5.430032 42 H 10.993074 12.212240 13.901595 11.573608 9.471821 43 H 9.607859 11.095354 13.061163 11.490799 9.186468 44 H 5.523357 6.715942 8.683784 7.987692 5.781711 45 H 4.825253 5.497356 7.203579 6.322960 4.276823 46 H 5.801266 6.804491 8.360308 6.285734 3.968436 47 H 5.430097 6.938902 8.819472 7.495940 5.128525 48 H 6.718453 8.073489 9.858031 7.989895 5.623933 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243961 4.713559 0.000000 45 H 4.477672 7.181809 6.118636 1.767397 0.000000 46 H 3.373218 6.437549 6.187997 4.651098 4.329902 47 H 4.721965 6.817007 6.074855 4.767975 4.905319 48 H 3.317003 5.104605 4.705758 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767383717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4368911741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000017 -0.000020 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1817. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000004780 0.000001669 2 9 0.000002535 0.000003782 0.000001743 3 9 -0.000002069 -0.000001697 -0.000000927 4 8 -0.000000916 -0.000000994 -0.000000375 5 7 0.000004098 -0.000000942 0.000000221 6 7 0.000003984 -0.000003217 -0.000000466 7 7 0.000006082 -0.000002510 -0.000000029 8 7 -0.000001272 0.000001032 0.000000266 9 7 -0.000003340 -0.000006684 -0.000002891 10 6 0.000005263 -0.000004090 -0.000000487 11 6 0.000005488 -0.000000554 0.000000672 12 6 0.000002606 0.000000406 0.000000567 13 6 0.000000446 0.000000778 0.000000294 14 6 -0.000000915 0.000002769 0.000000900 15 6 -0.000003303 0.000002924 0.000000490 16 6 -0.000000962 0.000002553 0.000000705 17 6 -0.000000210 0.000003240 0.000001144 18 6 -0.000001047 0.000001200 0.000000272 19 6 -0.000002971 -0.000005330 -0.000002344 20 6 -0.000001542 -0.000000322 -0.000000371 21 6 -0.000000906 -0.000000331 -0.000000316 22 6 -0.000001426 -0.000001835 -0.000000880 23 6 -0.000002537 -0.000003620 -0.000001708 24 6 -0.000003116 -0.000003776 -0.000001938 25 6 -0.000002566 -0.000002131 -0.000001122 26 6 0.000000211 0.000000878 0.000000280 27 6 -0.000000926 -0.000000476 -0.000000336 28 6 -0.000000903 -0.000000359 -0.000000290 29 6 0.000000158 0.000001181 0.000000459 30 6 0.000001360 0.000002572 0.000001126 31 6 0.000001445 0.000002340 0.000001061 32 1 0.000005598 -0.000005603 -0.000001091 33 1 0.000005891 0.000000751 0.000001225 34 1 -0.000001121 -0.000000958 -0.000000585 35 1 -0.000000034 0.000004104 0.000001467 36 1 -0.000000061 0.000003898 0.000001392 37 1 -0.000000074 0.000001051 0.000000368 38 1 -0.000000935 -0.000001817 -0.000000806 39 1 -0.000003905 -0.000005130 -0.000002436 40 1 -0.000003068 -0.000002255 -0.000001257 41 1 -0.000001800 -0.000001724 -0.000000908 42 1 0.000000138 0.000001265 0.000000474 43 1 0.000002259 0.000003805 0.000001710 44 1 0.000003454 0.000001938 0.000001289 45 1 0.000002635 0.000000036 0.000000404 46 1 -0.000004228 0.000001582 -0.000000091 47 1 -0.000004160 0.000004364 0.000000874 48 1 -0.000003436 0.000003126 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000050 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 32 DE= -1.32D-11 DEPred=-3.34D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00246 0.00273 0.00325 0.00675 Eigenvalues --- 0.00836 0.01127 0.01388 0.01635 0.01693 Eigenvalues --- 0.01828 0.01879 0.01932 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02240 0.02242 Eigenvalues --- 0.02248 0.02257 0.02263 0.02271 0.02282 Eigenvalues --- 0.02296 0.02311 0.02315 0.02337 0.02523 Eigenvalues --- 0.02577 0.02795 0.03684 0.03920 0.04655 Eigenvalues --- 0.04752 0.04980 0.05426 0.05449 0.05606 Eigenvalues --- 0.05698 0.05915 0.05975 0.06534 0.06892 Eigenvalues --- 0.07491 0.08238 0.08475 0.09580 0.12922 Eigenvalues --- 0.15112 0.15515 0.15729 0.15895 0.15983 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16024 Eigenvalues --- 0.16028 0.16061 0.16089 0.16520 0.17122 Eigenvalues --- 0.19199 0.19843 0.20431 0.22015 0.22081 Eigenvalues --- 0.22740 0.22859 0.23081 0.23712 0.23932 Eigenvalues --- 0.24270 0.24448 0.24694 0.24990 0.25025 Eigenvalues --- 0.25110 0.25541 0.25773 0.26249 0.26919 Eigenvalues --- 0.29344 0.29905 0.30403 0.31304 0.32602 Eigenvalues --- 0.33261 0.34053 0.34690 0.34959 0.35021 Eigenvalues --- 0.35098 0.35148 0.35339 0.35831 0.35938 Eigenvalues --- 0.35952 0.35993 0.36032 0.36054 0.36204 Eigenvalues --- 0.36361 0.36463 0.36528 0.36765 0.38297 Eigenvalues --- 0.39145 0.40765 0.41413 0.42284 0.42800 Eigenvalues --- 0.43039 0.43717 0.46126 0.46289 0.46707 Eigenvalues --- 0.47049 0.47340 0.47598 0.47915 0.48370 Eigenvalues --- 0.48851 0.49209 0.50100 0.52306 0.52641 Eigenvalues --- 0.53365 0.53684 0.54553 0.55646 0.60198 Eigenvalues --- 0.63695 0.67390 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.00777615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02723647D-03 Quartic linear search produced a step of -0.36750. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 -0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A37 1.89686 0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 -0.00000 -0.00000 0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 -0.00000 -0.00000 0.00000 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-0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.424884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102050 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318831 9.176359 -0.076740 4 8 0 1.178285 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363785 11.070273 5.335503 7 7 0 2.163360 13.021389 4.213838 8 7 0 -0.479514 7.325992 6.511640 9 7 0 3.574660 4.013473 12.030605 10 6 0 2.969196 12.138479 4.854031 11 6 0 0.981873 12.445087 4.312208 12 6 0 0.046743 10.313277 5.239721 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259692 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170222 7.374763 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819460 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207144 6.275954 10.079602 22 6 0 0.688112 5.664680 10.935349 23 6 0 1.889300 5.153231 10.433615 24 6 0 2.179057 5.260892 9.070844 25 6 0 1.273963 5.871894 8.223260 26 6 0 0.190969 9.630618 2.810351 27 6 0 1.220313 9.175152 1.993050 28 6 0 1.315265 9.632003 0.691717 29 6 0 0.419270 10.535673 0.152276 30 6 0 -0.609692 11.000306 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029102 12.288367 4.976014 33 1 0 0.044322 12.819363 3.936176 34 1 0 0.998555 7.859069 5.327146 35 1 0 -2.084889 8.972557 4.124025 36 1 0 -2.727216 7.231654 8.980907 37 1 0 -1.123466 6.681974 10.483719 38 1 0 0.467942 5.586113 11.989915 39 1 0 3.106866 4.864882 8.684391 40 1 0 1.491725 5.950130 7.168680 41 1 0 1.938775 8.470461 2.379788 42 1 0 0.529068 10.867678 -0.869146 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907779 10.831033 5.207137 45 1 0 0.197770 9.919856 6.242131 46 1 0 -0.407926 6.452241 3.720856 47 1 0 -2.174130 6.514484 3.626850 48 1 0 -1.195184 7.385560 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381519 3.407041 5.619115 3.011395 0.000000 6 N 6.198007 4.673031 5.734222 3.115622 1.348595 7 N 7.487637 4.506754 5.763461 4.814831 2.185673 8 N 2.551168 5.225251 7.393331 2.797032 4.522057 9 N 9.328763 12.570253 13.221963 9.008062 10.429958 10 C 7.361445 5.135430 5.788750 4.236681 2.076638 11 C 6.298632 3.293734 5.633374 4.137104 1.342893 12 C 3.966392 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753252 3.991305 5.464709 2.908130 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300230 17 C 1.712111 6.241049 9.475707 4.993801 5.949934 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460044 12.314806 7.979497 9.425323 20 C 3.975685 7.546535 9.492250 4.775286 6.240488 21 C 4.688787 8.629800 10.860212 6.111159 7.261952 22 C 6.060152 9.845222 11.672928 6.988362 8.196763 23 C 6.749431 10.108660 11.262221 6.771910 8.244797 24 C 6.283862 9.207835 9.951317 5.598036 7.363398 25 C 4.971695 7.898480 8.994512 4.464885 6.312560 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603984 29 C 7.739052 3.611813 2.347022 4.929685 4.932189 30 C 6.831206 2.344210 3.602362 4.780324 4.372403 31 C 5.528751 1.356124 4.054720 3.668715 3.338869 32 H 8.279857 6.181715 6.175755 4.913412 3.114795 33 H 6.212974 2.659726 5.877785 4.676251 2.126066 34 H 4.143983 4.754264 5.716675 0.972230 3.444621 35 H 2.843828 2.358536 6.089393 3.348357 4.012909 36 H 2.442867 7.130222 10.549191 6.050929 6.849780 37 H 4.411150 8.645029 11.383965 6.626860 7.504338 38 H 6.754000 10.702887 12.724772 8.014630 9.053487 39 H 7.106637 9.646533 9.796288 5.765427 7.683554 40 H 4.914381 7.286607 7.974256 3.589189 5.780603 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892008 43 H 7.266501 2.557342 4.498978 5.744434 5.025223 44 H 3.697073 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890638 6.706700 2.570729 2.056936 46 H 4.224708 4.805285 5.410893 2.565154 5.211983 47 H 3.539167 4.577203 6.402254 3.902251 5.932043 48 H 4.648318 3.725416 4.679274 3.269540 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802501 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857509 0.000000 11 C 2.201574 1.318223 5.760060 11.721276 2.082555 12 C 2.439447 3.586973 3.289163 9.912104 3.467110 13 C 3.200927 4.418588 2.955138 9.963440 4.225022 14 C 4.644598 5.818652 2.463627 10.008933 5.715819 15 C 5.692948 6.888727 3.133423 10.287274 6.727853 16 C 4.969137 6.462691 1.301350 8.865830 6.186788 17 C 6.457475 8.095978 2.300788 7.744513 7.710893 18 C 5.734997 7.614983 1.376318 6.843999 7.039714 19 C 8.877288 11.092828 6.465356 1.159306 9.986802 20 C 6.213900 8.285745 2.455675 5.377983 7.509303 21 C 7.218148 9.248102 3.729225 4.819468 8.471419 22 C 7.961570 10.073542 4.867495 3.501175 9.170379 23 C 7.824786 10.033377 5.070903 2.586476 9.005089 24 C 6.909110 9.155112 4.228731 3.501991 8.105988 25 C 6.045660 8.245106 2.849338 4.821079 7.314069 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008866 4.540350 5.169765 11.529891 4.474943 28 C 4.973205 4.961103 6.512328 12.854692 5.132521 29 C 5.561725 5.071185 7.179929 13.913672 5.583692 30 C 5.291034 4.729133 6.659035 13.743795 5.410224 31 C 4.375674 4.264053 5.336795 12.506177 4.771145 32 H 2.094341 2.144582 6.878294 10.883364 1.077380 33 H 3.224491 2.146679 6.089708 12.471036 3.140215 34 H 3.489378 5.407937 1.967711 8.146243 4.735041 35 H 5.065451 5.869304 3.314983 10.914990 6.008307 36 H 7.344540 8.953419 3.340411 7.705257 8.576546 37 H 7.610665 9.502780 4.075150 5.620155 8.844022 38 H 8.829010 10.891517 5.825491 3.482319 10.005528 39 H 7.090423 9.349046 4.862102 3.484376 8.221668 40 H 5.507893 7.693171 2.492084 5.632723 6.770242 41 H 3.959281 4.911733 4.922411 10.755422 4.542907 42 H 6.473399 5.757265 8.248441 14.921773 6.350111 43 H 6.046232 5.200228 7.413644 14.632963 6.069650 44 H 3.282811 3.900794 3.764366 10.636310 4.106706 45 H 2.614777 4.194881 2.694342 8.932814 3.811812 46 H 5.622783 7.071651 2.925242 9.532077 6.709869 47 H 6.653374 7.842078 3.442714 10.484595 7.719397 48 H 5.883876 6.795911 4.133243 11.228439 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055153 4.644138 4.772848 3.903954 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730712 8.837630 8.883709 8.882137 9.192032 20 C 7.543899 5.242758 5.251221 4.913001 5.438436 21 C 8.528470 6.307843 6.508917 6.130994 6.725996 22 C 9.482944 7.379768 7.568374 7.321352 7.829942 23 C 9.563797 7.549677 7.587103 7.508783 7.869198 24 C 8.700030 6.689608 6.544526 6.558748 6.808084 25 C 7.654314 5.489395 5.290301 5.200560 5.507894 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696419 4.573077 29 C 4.611661 5.105912 4.334036 5.072248 5.081580 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895261 34 H 4.697014 2.633766 1.919647 2.483457 3.013875 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920478 5.584596 5.822676 4.937015 5.689064 37 H 8.702498 6.485003 6.814042 6.306309 7.010536 38 H 10.308095 8.251581 8.534819 8.253749 8.806349 39 H 9.005059 7.135482 6.874220 7.026174 7.143429 40 H 7.113638 4.984566 4.556726 4.566846 4.735473 41 H 4.521898 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037962 43 H 4.440116 5.042627 4.676277 5.094725 5.453752 44 H 2.641374 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211859 46 H 6.180246 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366113 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910526 12.685551 9.047989 31 C 4.499300 6.780698 6.560072 11.429126 7.715332 32 H 7.056281 8.494489 7.725622 10.095580 8.029959 33 H 5.475625 7.186633 7.019940 11.443323 8.012812 34 H 2.475529 4.219770 3.209168 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924382 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682422 8.600893 13.557681 9.809165 44 H 3.045361 4.662980 4.600184 9.537692 5.744842 45 H 2.630119 3.928231 3.453824 7.855865 4.313804 46 H 2.745225 4.783691 4.141554 8.473356 5.015231 47 H 2.699288 4.527013 4.395815 9.380731 5.560388 48 H 3.427760 5.713922 5.375400 10.150862 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054910 9.002526 7.889282 6.678358 27 C 8.708348 9.621402 9.373715 8.144679 7.051944 28 C 10.085296 11.002953 10.737481 9.490127 8.418092 29 C 10.820786 11.835266 11.697761 10.510044 9.360669 30 C 10.278915 11.387225 11.410098 10.320386 9.088983 31 C 8.922697 10.050319 10.128462 9.088318 7.828915 32 H 8.952179 9.515730 9.234410 8.341205 7.701073 33 H 8.978927 10.029575 10.217154 9.383624 8.255812 34 H 5.152262 6.030229 5.847308 4.707375 3.523094 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090334 8.710372 7.424910 6.429672 42 H 11.895420 12.901262 12.738035 11.530911 10.401181 43 H 10.988959 12.147509 12.255276 11.215602 9.954347 44 H 6.706754 7.877213 8.208359 7.448709 6.200811 45 H 5.307369 6.353995 6.568906 5.799402 4.633472 46 H 6.364357 7.339650 7.212892 6.060871 4.841198 47 H 6.750107 7.894856 8.043415 7.082288 5.781804 48 H 7.781495 8.868918 8.852967 7.736346 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269701 33 H 3.384831 4.294062 4.722402 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324831 9.154273 10.513486 11.134171 10.470001 38 H 10.034895 10.648219 12.030646 12.830830 12.334616 39 H 8.106728 8.179948 9.477242 10.591413 10.541761 40 H 5.850896 6.104226 7.452407 8.450283 8.274840 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324488 47 H 3.996330 4.612017 5.523568 5.913404 5.448331 48 H 2.664195 3.039435 3.796021 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007237 4.400766 3.492132 0.000000 36 H 7.762251 9.341164 8.022046 5.255948 5.199292 37 H 9.095784 9.397628 9.049950 5.699015 6.827651 38 H 10.983217 10.334256 10.833377 7.059771 8.936284 39 H 9.382289 8.349293 9.756971 4.968020 8.038922 40 H 7.071512 7.170725 7.728546 2.697871 5.585442 41 H 3.358203 5.068162 4.992419 3.153527 4.414106 42 H 3.376697 6.959489 5.209143 6.904070 5.946092 43 H 2.129267 6.949357 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452071 45 H 4.131225 4.678889 3.707845 2.392760 3.254886 46 H 4.353081 7.437944 6.386794 2.556857 3.053972 47 H 4.501037 8.581262 6.690942 3.842505 2.509436 48 H 3.199724 7.599714 5.770386 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845886 10.140874 7.356130 5.430046 42 H 10.993070 12.212228 13.901586 11.573619 9.471833 43 H 9.607852 11.095341 13.061155 11.490813 9.186481 44 H 5.523334 6.715916 8.683770 7.987717 5.781737 45 H 4.825232 5.497328 7.203564 6.322993 4.276861 46 H 5.801270 6.804491 8.360302 6.285710 3.968410 47 H 5.430117 6.938919 8.819483 7.495921 5.128504 48 H 6.718463 8.073491 9.858029 7.989875 5.623914 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437558 6.188002 4.651098 4.329902 47 H 4.721969 6.817004 6.074849 4.767971 4.905320 48 H 3.317000 5.104606 4.705759 4.427634 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768914568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370442542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000001 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000004710 0.000001717 2 9 0.000002550 0.000003765 0.000001753 3 9 -0.000002058 -0.000001719 -0.000000939 4 8 -0.000000850 -0.000001084 -0.000000530 5 7 0.000003964 -0.000001123 0.000000330 6 7 0.000003878 -0.000003097 -0.000000510 7 7 0.000006413 -0.000002571 0.000000171 8 7 -0.000001247 0.000001018 0.000000057 9 7 -0.000003391 -0.000006640 -0.000002933 10 6 0.000005257 -0.000003856 -0.000000644 11 6 0.000005522 -0.000000732 0.000000591 12 6 0.000002694 0.000000515 0.000000588 13 6 0.000000232 0.000000718 0.000000303 14 6 -0.000000918 0.000002735 0.000000833 15 6 -0.000003318 0.000003000 0.000000561 16 6 -0.000000790 0.000002672 0.000000800 17 6 -0.000000453 0.000003265 0.000001093 18 6 -0.000001057 0.000001331 0.000000339 19 6 -0.000002991 -0.000005306 -0.000002381 20 6 -0.000001501 -0.000000422 -0.000000340 21 6 -0.000000947 -0.000000293 -0.000000213 22 6 -0.000001372 -0.000001938 -0.000000929 23 6 -0.000002462 -0.000003659 -0.000001675 24 6 -0.000003063 -0.000003760 -0.000001766 25 6 -0.000002561 -0.000002167 -0.000001205 26 6 0.000000252 0.000000867 0.000000373 27 6 -0.000000895 -0.000000539 -0.000000333 28 6 -0.000000911 -0.000000348 -0.000000274 29 6 0.000000187 0.000001184 0.000000446 30 6 0.000001352 0.000002585 0.000001143 31 6 0.000001334 0.000002433 0.000001066 32 1 0.000005557 -0.000005637 -0.000001125 33 1 0.000005792 0.000000853 0.000001218 34 1 -0.000001105 -0.000001007 -0.000000534 35 1 -0.000000046 0.000004078 0.000001445 36 1 -0.000000045 0.000003875 0.000001369 37 1 -0.000000079 0.000001021 0.000000345 38 1 -0.000000954 -0.000001828 -0.000000802 39 1 -0.000003900 -0.000005094 -0.000002441 40 1 -0.000003055 -0.000002204 -0.000001295 41 1 -0.000001787 -0.000001736 -0.000000897 42 1 0.000000140 0.000001262 0.000000470 43 1 0.000002266 0.000003799 0.000001720 44 1 0.000003428 0.000002013 0.000001256 45 1 0.000002606 0.000000008 0.000000431 46 1 -0.000004176 0.000001576 -0.000000104 47 1 -0.000004137 0.000004354 0.000000894 48 1 -0.000003438 0.000003123 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 33 DE= 1.68D-11 DEPred=-1.42D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00254 0.00269 0.00318 0.00687 Eigenvalues --- 0.00834 0.01123 0.01375 0.01622 0.01693 Eigenvalues --- 0.01825 0.01874 0.01931 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02243 Eigenvalues --- 0.02249 0.02257 0.02265 0.02271 0.02282 Eigenvalues --- 0.02296 0.02310 0.02315 0.02338 0.02520 Eigenvalues --- 0.02576 0.02792 0.03685 0.03919 0.04651 Eigenvalues --- 0.04794 0.04980 0.05429 0.05452 0.05606 Eigenvalues --- 0.05699 0.05904 0.05994 0.06534 0.06884 Eigenvalues --- 0.07481 0.08202 0.08490 0.09584 0.12919 Eigenvalues --- 0.15138 0.15501 0.15755 0.15893 0.15984 Eigenvalues --- 0.15991 0.16001 0.16003 0.16006 0.16023 Eigenvalues --- 0.16027 0.16063 0.16095 0.16546 0.17127 Eigenvalues --- 0.19187 0.19792 0.20503 0.22017 0.22078 Eigenvalues --- 0.22726 0.22881 0.23084 0.23715 0.23930 Eigenvalues --- 0.24265 0.24453 0.24685 0.24990 0.25024 Eigenvalues --- 0.25116 0.25570 0.25784 0.26239 0.26959 Eigenvalues --- 0.29381 0.29926 0.30397 0.31304 0.32666 Eigenvalues --- 0.33277 0.34055 0.34692 0.34959 0.35021 Eigenvalues --- 0.35097 0.35162 0.35339 0.35831 0.35938 Eigenvalues --- 0.35952 0.35993 0.36032 0.36060 0.36206 Eigenvalues --- 0.36363 0.36469 0.36527 0.36752 0.38218 Eigenvalues --- 0.39154 0.40829 0.41450 0.42314 0.42785 Eigenvalues --- 0.43033 0.43722 0.46126 0.46293 0.46748 Eigenvalues --- 0.47008 0.47340 0.47599 0.47943 0.48376 Eigenvalues --- 0.48851 0.49250 0.50158 0.52233 0.52650 Eigenvalues --- 0.53345 0.53677 0.54563 0.55631 0.60174 Eigenvalues --- 0.63679 0.67219 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.69974197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81442405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.235380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102030 6.705063 2 9 0 -1.702560 11.028483 3.033284 3 9 0 2.318816 9.176353 -0.076748 4 8 0 1.178281 8.316390 4.488225 5 7 0 1.080224 11.285387 4.982136 6 7 0 2.363800 11.070254 5.335490 7 7 0 2.163377 13.021378 4.213837 8 7 0 -0.479516 7.325997 6.511642 9 7 0 3.574668 4.013504 12.030616 10 6 0 2.969214 12.138459 4.854018 11 6 0 0.981888 12.445082 4.312213 12 6 0 0.046752 10.313272 5.239723 13 6 0 0.063703 9.133612 4.237819 14 6 0 -1.257058 8.317696 4.394704 15 6 0 -1.259704 7.087770 3.486260 16 6 0 -1.426517 7.894092 5.823189 17 6 0 -2.170232 7.374742 8.071362 18 6 0 -0.876684 7.028116 7.795299 19 6 0 2.819466 4.524386 11.314614 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207163 6.275926 10.079598 22 6 0 0.688096 5.664660 10.935347 23 6 0 1.889303 5.153246 10.433621 24 6 0 2.179075 5.260934 9.070856 25 6 0 1.273978 5.871927 8.223269 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220305 9.175147 1.993045 28 6 0 1.315255 9.632000 0.691713 29 6 0 0.419264 10.535678 0.152277 30 6 0 -0.609692 11.000315 0.959600 31 6 0 -0.701804 10.541724 2.258284 32 1 0 4.029122 12.288339 4.975994 33 1 0 0.044337 12.819367 3.936191 34 1 0 0.998553 7.859062 5.327141 35 1 0 -2.084891 8.972565 4.124029 36 1 0 -2.727230 7.231624 8.980896 37 1 0 -1.123499 6.681919 10.483709 38 1 0 0.467915 5.586072 11.989908 39 1 0 3.106899 4.864952 8.684409 40 1 0 1.491753 5.950185 7.168692 41 1 0 1.938764 8.470451 2.379780 42 1 0 0.529061 10.867684 -0.869144 43 1 0 -1.335770 11.712392 0.596537 44 1 0 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6.241055 9.475709 4.993808 5.949952 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172123 11.460036 12.314812 7.979497 9.425305 20 C 3.975686 7.546533 9.492253 4.775289 6.240485 21 C 4.688787 8.629805 10.860221 6.111170 7.261967 22 C 6.060152 9.845224 11.672937 6.988371 8.196771 23 C 6.749432 10.108654 11.262226 6.771910 8.244783 24 C 6.283864 9.207822 9.951316 5.598027 7.363364 25 C 4.971697 7.898467 8.994509 4.464875 6.312529 26 C 5.203105 2.364142 3.615168 2.348882 2.871530 27 C 6.352067 3.613875 2.343240 2.639157 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739055 3.611813 2.347022 4.929684 4.932187 30 C 6.831212 2.344210 3.602362 4.780324 4.372400 31 C 5.528758 1.356124 4.054720 3.668715 3.338867 32 H 8.279881 6.181710 6.175744 4.913409 3.114795 33 H 6.212994 2.659729 5.877797 4.676256 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444618 35 H 2.843829 2.358538 6.089392 3.348357 4.012910 36 H 2.442867 7.130230 10.549193 6.050936 6.849802 37 H 4.411149 8.645043 11.383980 6.626878 7.504373 38 H 6.753999 10.702893 12.724785 8.014644 9.053506 39 H 7.106639 9.646513 9.796281 5.765410 7.683503 40 H 4.914383 7.286587 7.974246 3.589164 5.780551 41 H 6.502121 4.497759 2.584041 2.246688 3.928513 42 H 8.763001 4.498326 2.586835 5.969253 5.892006 43 H 7.266507 2.557343 4.498979 5.744433 5.025220 44 H 3.697095 2.323004 6.408457 3.345426 2.051628 45 H 3.623247 3.890638 6.706699 2.570730 2.056936 46 H 4.224699 4.805284 5.410886 2.565151 5.211981 47 H 3.539147 4.577207 6.402251 3.902248 5.932043 48 H 4.648306 3.725417 4.679273 3.269541 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685967 0.000000 9 N 9.802481 12.009811 7.607108 0.000000 10 C 1.318864 1.356005 6.148271 10.857486 0.000000 11 C 2.201574 1.318223 5.760054 11.721252 2.082555 12 C 2.439447 3.586974 3.289156 9.912088 3.467110 13 C 3.200924 4.418589 2.955136 9.963436 4.225021 14 C 4.644596 5.818652 2.463628 10.008936 5.715818 15 C 5.692944 6.888726 3.133429 10.287287 6.727850 16 C 4.969141 6.462694 1.301349 8.865831 6.186791 17 C 6.457496 8.095997 2.300788 7.744514 7.710915 18 C 5.735005 7.614987 1.376318 6.843999 7.039720 19 C 8.877271 11.092807 6.465357 1.159305 9.986783 20 C 6.213900 8.285742 2.455675 5.377983 7.509302 21 C 7.218170 9.248120 3.729227 4.819468 8.471442 22 C 7.961585 10.073552 4.867497 3.501175 9.170394 23 C 7.824773 10.033361 5.070904 2.586476 9.005075 24 C 6.909072 9.155073 4.228731 3.501991 8.105947 25 C 6.045625 8.245072 2.849338 4.821079 7.314034 26 C 3.629061 4.166224 4.411392 11.314357 4.264328 27 C 4.008859 4.540351 5.169764 11.529892 4.474937 28 C 4.973197 4.961103 6.512329 12.854694 5.132514 29 C 5.561716 5.071183 7.179929 13.913672 5.583683 30 C 5.291027 4.729130 6.659034 13.743791 5.410216 31 C 4.375668 4.264051 5.336794 12.506172 4.771139 32 H 2.094341 2.144582 6.878289 10.883341 1.077380 33 H 3.224491 2.146679 6.089703 12.471013 3.140215 34 H 3.489373 5.407935 1.967711 8.146242 4.735038 35 H 5.065450 5.869304 3.314983 10.914990 6.008306 36 H 7.344567 8.953443 3.340411 7.705258 8.576574 37 H 7.610710 9.502820 4.075153 5.620154 8.844068 38 H 8.829038 10.891540 5.825493 3.482319 10.005558 39 H 7.090362 9.348985 4.862101 3.484376 8.221603 40 H 5.507832 7.693115 2.492083 5.632723 6.770180 41 H 3.959275 4.911736 4.922411 10.755426 4.542903 42 H 6.473390 5.757263 8.248441 14.921773 6.350102 43 H 6.046225 5.200224 7.413643 14.632957 6.069643 44 H 3.282812 3.900794 3.764359 10.636292 4.106707 45 H 2.614779 4.194881 2.694334 8.932796 3.811814 46 H 5.622777 7.071649 2.925252 9.532096 6.709864 47 H 6.653370 7.842078 3.442720 10.484610 7.719394 48 H 5.883872 6.795912 4.133249 11.228454 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891952 2.504109 1.499575 2.477744 17 C 7.055169 4.644153 4.772855 3.903954 4.683436 18 C 6.702962 4.263327 4.239470 3.656740 4.326440 19 C 10.730692 8.837616 8.883705 8.882139 9.192045 20 C 7.543895 5.242755 5.251221 4.913002 5.438441 21 C 8.528485 6.307854 6.508925 6.130996 6.725997 22 C 9.482950 7.379773 7.568380 7.321354 7.829946 23 C 9.563781 7.549665 7.587100 7.508785 7.869209 24 C 8.699995 6.689581 6.544515 6.558750 6.808101 25 C 7.654282 5.489369 5.290289 5.200561 5.507909 26 C 3.286693 2.527580 1.516864 2.516092 3.004559 27 C 4.015951 3.635034 2.525562 3.555351 3.568933 28 C 4.597019 4.770495 3.793368 4.696418 4.573075 29 C 4.611663 5.105912 4.334036 5.072247 5.081579 30 C 3.982524 4.384336 3.832071 4.406299 4.702610 31 C 3.267448 3.082451 2.547026 3.133513 3.707961 32 H 3.122628 4.453056 5.120718 6.636837 7.565507 33 H 1.077258 2.824838 3.698127 4.708387 5.895266 34 H 4.697013 2.633764 1.919647 2.483458 3.013877 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920499 5.584614 5.822684 4.937015 5.689056 37 H 8.702532 6.485029 6.814058 6.306313 7.010532 38 H 10.308113 8.251594 8.534829 8.253752 8.806350 39 H 9.005007 7.135443 6.874202 7.026174 7.143451 40 H 7.113588 4.984525 4.556704 4.566846 4.735496 41 H 4.521903 3.892939 2.721754 3.781076 3.655995 42 H 5.435044 6.152906 5.413376 6.115616 6.037961 43 H 4.440115 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664382 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180246 4.173879 2.771180 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817117 4.236187 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261827 6.736605 27 C 4.828744 7.189099 6.532477 10.539381 7.366116 28 C 6.072041 8.467766 7.876912 11.882609 8.742270 29 C 6.522586 8.911168 8.508717 12.903270 9.519753 30 C 5.828407 8.133710 7.910527 12.685547 9.047989 31 C 4.499301 6.780703 6.560073 11.429121 7.715332 32 H 7.056284 8.494512 7.725630 10.095561 8.029960 33 H 5.475628 7.186647 7.019942 11.443303 8.012807 34 H 2.475530 4.219776 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851588 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619386 2.667693 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849161 7.104825 6.271756 9.807055 6.924386 42 H 7.579832 9.970932 9.580761 13.925780 10.588270 43 H 6.473449 8.682427 8.600894 13.557676 9.809164 44 H 3.045364 4.662995 4.600185 9.537677 5.744837 45 H 2.630123 3.928250 3.453828 7.855848 4.313799 46 H 2.745226 4.783687 4.141558 8.473374 5.015241 47 H 2.699285 4.527000 4.395813 9.380744 5.560392 48 H 3.427759 5.713916 5.375401 10.150877 6.475461 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002525 7.889273 6.678349 27 C 8.708357 9.621410 9.373717 8.144673 7.051938 28 C 10.085304 11.002961 10.737483 9.490123 8.418087 29 C 10.820794 11.835273 11.697761 10.510038 9.360663 30 C 10.278922 11.387230 11.410096 10.320378 9.088975 31 C 8.922704 10.050323 10.128458 9.088308 7.828905 32 H 8.952205 9.515748 9.234396 8.341162 7.701036 33 H 8.978937 10.029578 10.217138 9.383592 8.255784 34 H 5.152272 6.030237 5.847308 4.707367 3.523084 35 H 6.801950 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289037 9.090344 8.710376 7.424907 6.429668 42 H 11.895428 12.901269 12.738036 11.530906 10.401176 43 H 10.988965 12.147513 12.255273 11.215593 9.954338 44 H 6.706762 7.877215 8.208346 7.448683 6.200787 45 H 5.307382 6.354000 6.568892 5.799371 4.633441 46 H 6.364362 7.339658 7.212908 6.060894 4.841219 47 H 6.750101 7.894855 8.043426 7.082309 5.781824 48 H 7.781497 8.868924 8.852979 7.736364 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145813 5.725056 6.274642 6.269691 33 H 3.384839 4.294073 4.722413 4.435517 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037524 36 H 7.235100 8.257747 9.529641 9.937893 9.111981 37 H 8.324846 9.154287 10.513500 11.134184 10.470014 38 H 10.034905 10.648231 12.030658 12.830841 12.334625 39 H 8.106712 8.179937 9.477232 10.591402 10.541746 40 H 5.850878 6.104211 7.452394 8.450270 8.274825 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452023 46 H 3.360023 3.612572 4.717616 5.485745 5.324486 47 H 3.996330 4.612015 5.523566 5.913405 5.448334 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728723 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378303 5.239264 0.000000 35 H 2.802891 7.007236 4.400770 3.492133 0.000000 36 H 7.762257 9.341194 8.022064 5.255955 5.199291 37 H 9.095798 9.397679 9.049978 5.699031 6.827654 38 H 10.983225 10.334291 10.833389 7.059782 8.936286 39 H 9.382273 8.349222 9.756925 4.968004 8.038920 40 H 7.071495 7.170660 7.728502 2.697846 5.585440 41 H 3.358203 5.068155 4.992429 3.153527 4.414105 42 H 3.376697 6.959477 5.209153 6.904070 5.946091 43 H 2.129267 6.949346 3.779335 6.532674 4.528911 44 H 2.970168 5.152673 2.544659 3.532856 2.452073 45 H 4.131225 4.678891 3.707844 2.392757 3.254888 46 H 4.353079 7.437936 6.386798 2.556860 3.053972 47 H 4.501039 8.581257 6.690948 3.842506 2.509437 48 H 3.199725 7.599709 5.770393 3.655824 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845901 10.140888 7.356121 5.430032 42 H 10.993073 12.212242 13.901597 11.573608 9.471821 43 H 9.607857 11.095354 13.061163 11.490797 9.186465 44 H 5.523351 6.715939 8.683779 7.987682 5.781701 45 H 4.825254 5.497359 7.203578 6.322948 4.276812 46 H 5.801264 6.804489 8.360307 6.285739 3.968441 47 H 5.430100 6.938904 8.819477 7.495951 5.128536 48 H 6.718454 8.073489 9.858032 7.989897 5.623935 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373222 6.437554 6.188000 4.651097 4.329902 47 H 4.721965 6.817005 6.074852 4.767973 4.905320 48 H 3.316999 5.104605 4.705760 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768207354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369735357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000001 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2836 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1778. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000004766 0.000001655 2 9 0.000002553 0.000003758 0.000001736 3 9 -0.000002045 -0.000001709 -0.000000945 4 8 -0.000000912 -0.000001042 -0.000000449 5 7 0.000004051 -0.000000879 0.000000188 6 7 0.000003968 -0.000003205 -0.000000457 7 7 0.000006088 -0.000002542 -0.000000023 8 7 -0.000001255 0.000000986 0.000000209 9 7 -0.000003274 -0.000006738 -0.000002824 10 6 0.000005327 -0.000004047 -0.000000450 11 6 0.000005424 -0.000000632 0.000000636 12 6 0.000002641 0.000000450 0.000000595 13 6 0.000000366 0.000000770 0.000000255 14 6 -0.000000930 0.000002740 0.000000881 15 6 -0.000003321 0.000002938 0.000000497 16 6 -0.000000914 0.000002640 0.000000743 17 6 -0.000000240 0.000003267 0.000001105 18 6 -0.000001031 0.000001230 0.000000349 19 6 -0.000003231 -0.000005138 -0.000002602 20 6 -0.000001533 -0.000000345 -0.000000413 21 6 -0.000000902 -0.000000308 -0.000000273 22 6 -0.000001279 -0.000001921 -0.000000920 23 6 -0.000002433 -0.000003692 -0.000001623 24 6 -0.000003119 -0.000003795 -0.000001750 25 6 -0.000002571 -0.000002159 -0.000001133 26 6 0.000000221 0.000000902 0.000000278 27 6 -0.000000976 -0.000000469 -0.000000285 28 6 -0.000000892 -0.000000370 -0.000000254 29 6 0.000000152 0.000001196 0.000000444 30 6 0.000001332 0.000002574 0.000001170 31 6 0.000001466 0.000002317 0.000001103 32 1 0.000005614 -0.000005610 -0.000001095 33 1 0.000005909 0.000000770 0.000001234 34 1 -0.000001095 -0.000000979 -0.000000560 35 1 -0.000000029 0.000004082 0.000001465 36 1 -0.000000060 0.000003890 0.000001396 37 1 -0.000000083 0.000001064 0.000000360 38 1 -0.000000945 -0.000001795 -0.000000830 39 1 -0.000003940 -0.000005125 -0.000002449 40 1 -0.000003075 -0.000002251 -0.000001278 41 1 -0.000001787 -0.000001724 -0.000000908 42 1 0.000000140 0.000001265 0.000000461 43 1 0.000002256 0.000003804 0.000001702 44 1 0.000003466 0.000001970 0.000001275 45 1 0.000002611 0.000000034 0.000000414 46 1 -0.000004208 0.000001583 -0.000000100 47 1 -0.000004144 0.000004359 0.000000883 48 1 -0.000003440 0.000003121 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000058 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 34 DE= 3.64D-12 DEPred=-4.24D-12 R=-8.59D-01 Trust test=-8.59D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00251 0.00273 0.00338 0.00676 Eigenvalues --- 0.00832 0.01132 0.01388 0.01632 0.01693 Eigenvalues --- 0.01830 0.01881 0.01932 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02241 0.02242 Eigenvalues --- 0.02248 0.02257 0.02263 0.02273 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02339 0.02519 Eigenvalues --- 0.02582 0.02791 0.03681 0.03921 0.04653 Eigenvalues --- 0.04748 0.04984 0.05427 0.05448 0.05607 Eigenvalues --- 0.05698 0.05908 0.05966 0.06534 0.06896 Eigenvalues --- 0.07504 0.08233 0.08461 0.09590 0.12918 Eigenvalues --- 0.15119 0.15473 0.15730 0.15895 0.15982 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16027 0.16063 0.16090 0.16530 0.17134 Eigenvalues --- 0.19199 0.19867 0.20494 0.22012 0.22071 Eigenvalues --- 0.22738 0.22859 0.23094 0.23722 0.23932 Eigenvalues --- 0.24294 0.24448 0.24690 0.24990 0.25024 Eigenvalues --- 0.25121 0.25554 0.25774 0.26265 0.26932 Eigenvalues --- 0.29364 0.29907 0.30395 0.31320 0.32657 Eigenvalues --- 0.33279 0.34057 0.34696 0.34960 0.35021 Eigenvalues --- 0.35096 0.35149 0.35341 0.35832 0.35940 Eigenvalues --- 0.35952 0.35993 0.36033 0.36057 0.36204 Eigenvalues --- 0.36363 0.36469 0.36528 0.36765 0.38274 Eigenvalues --- 0.39154 0.40838 0.41519 0.42354 0.42779 Eigenvalues --- 0.43031 0.43715 0.46128 0.46313 0.46704 Eigenvalues --- 0.47064 0.47344 0.47596 0.47941 0.48382 Eigenvalues --- 0.48850 0.49225 0.50119 0.52220 0.52648 Eigenvalues --- 0.53346 0.53682 0.54554 0.55645 0.60189 Eigenvalues --- 0.63649 0.67403 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.43120253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99474813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 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0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.596098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902060 8.102071 6.705075 2 9 0 -1.702578 11.028458 3.033263 3 9 0 2.318851 9.176375 -0.076728 4 8 0 1.178289 8.316411 4.488238 5 7 0 1.080194 11.285405 4.982141 6 7 0 2.363765 11.070293 5.335522 7 7 0 2.163340 13.021401 4.213843 8 7 0 -0.479513 7.325983 6.511636 9 7 0 3.574652 4.013443 12.030592 10 6 0 2.969175 12.138500 4.854051 11 6 0 0.981856 12.445092 4.312203 12 6 0 0.046729 10.313281 5.239719 13 6 0 0.063703 9.133617 4.237820 14 6 0 -1.257051 8.317685 4.394700 15 6 0 -1.259674 7.087753 3.486264 16 6 0 -1.426510 7.894090 5.823187 17 6 0 -2.170211 7.374784 8.071375 18 6 0 -0.876674 7.028127 7.795301 19 6 0 2.819454 4.524338 11.314595 20 6 0 0.069480 6.386036 8.712872 21 6 0 -0.207115 6.276002 10.079609 22 6 0 0.688138 5.664721 10.935353 23 6 0 1.889297 5.153215 10.433607 24 6 0 2.179028 5.260826 9.070827 25 6 0 1.273936 5.871836 8.223246 26 6 0 0.190971 9.630620 2.810352 27 6 0 1.220323 9.175161 1.993056 28 6 0 1.315277 9.632011 0.691723 29 6 0 0.419278 10.535674 0.152276 30 6 0 -0.609693 11.000298 0.959588 31 6 0 -0.701808 10.541710 2.258273 32 1 0 4.029079 12.288395 4.976045 33 1 0 0.044307 12.819360 3.936159 34 1 0 0.998559 7.859077 5.327151 35 1 0 -2.084889 8.972543 4.124016 36 1 0 -2.727201 7.231684 8.980917 37 1 0 -1.123413 6.682069 10.483734 38 1 0 0.467990 5.586194 11.989927 39 1 0 3.106815 4.864773 8.684365 40 1 0 1.491678 5.950035 7.168658 41 1 0 1.938789 8.470477 2.379799 42 1 0 0.529079 10.867678 -0.869145 43 1 0 -1.335778 11.712363 0.596517 44 1 0 -0.907796 10.831033 5.207127 45 1 0 0.197750 9.919863 6.242131 46 1 0 -0.407901 6.452241 3.720860 47 1 0 -2.174105 6.514464 3.626853 48 1 0 -1.195169 7.385546 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846101 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648608 4.215631 4.783235 0.000000 5 N 5.381493 3.407047 5.619114 3.011394 0.000000 6 N 6.197978 4.673040 5.734230 3.115624 1.348595 7 N 7.487611 4.506763 5.763454 4.814826 2.185673 8 N 2.551169 5.225254 7.393331 2.797033 4.522064 9 N 9.328762 12.570263 13.221955 9.008062 10.429977 10 C 7.361416 5.135439 5.788755 4.236680 2.076638 11 C 6.298608 3.293740 5.633363 4.137098 1.342893 12 C 3.966368 2.905168 5.892343 2.415087 1.442020 13 C 3.993392 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789481 2.437136 3.822978 15 C 3.753267 3.991306 5.464714 2.908128 5.033181 16 C 1.731539 4.205253 7.104997 2.957266 4.300226 17 C 1.712111 6.241040 9.475706 4.993795 5.949912 18 C 2.538531 6.273896 8.763287 4.101123 5.465128 19 C 8.172121 11.460052 12.314800 7.979498 9.425339 20 C 3.975685 7.546538 9.492246 4.775284 6.240490 21 C 4.688788 8.629788 10.860196 6.111141 7.261919 22 C 6.060153 9.845214 11.672912 6.988348 8.196740 23 C 6.749430 10.108667 11.262215 6.771910 8.244810 24 C 6.283860 9.207856 9.951324 5.598053 7.363446 25 C 4.971693 7.898500 8.994520 4.464905 6.312609 26 C 5.203092 2.364143 3.615168 2.348882 2.871533 27 C 6.352061 3.613875 2.343239 2.639158 3.661612 28 C 7.502469 4.066980 1.343608 4.020335 4.603984 29 C 7.739049 3.611813 2.347022 4.929685 4.932190 30 C 6.831199 2.344210 3.602362 4.780324 4.372406 31 C 5.528742 1.356124 4.054720 3.668715 3.338873 32 H 8.279827 6.181726 6.175764 4.913412 3.114795 33 H 6.212953 2.659729 5.877768 4.676244 2.126066 34 H 4.143977 4.754265 5.716674 0.972230 3.444622 35 H 2.843827 2.358536 6.089395 3.348358 4.012912 36 H 2.442868 7.130212 10.549190 6.050921 6.849753 37 H 4.411151 8.645001 11.383941 6.626830 7.504273 38 H 6.754001 10.702870 12.724750 8.014608 9.053445 39 H 7.106635 9.646566 9.796304 5.765458 7.683631 40 H 4.914376 7.286641 7.974278 3.589233 5.780688 41 H 6.502118 4.497759 2.584041 2.246688 3.928510 42 H 8.762996 4.498326 2.586834 5.969254 5.892009 43 H 7.266493 2.557342 4.498979 5.744433 5.025227 44 H 3.697049 2.323002 6.408453 3.345426 2.051628 45 H 3.623190 3.890638 6.706700 2.570731 2.056936 46 H 4.224726 4.805283 5.410893 2.565150 5.211980 47 H 3.539189 4.577207 6.402261 3.902248 5.932044 48 H 4.648329 3.725417 4.679283 3.269543 5.180949 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685978 0.000000 9 N 9.802516 12.009857 7.607105 0.000000 10 C 1.318864 1.356005 6.148281 10.857527 0.000000 11 C 2.201574 1.318223 5.760067 11.721298 2.082555 12 C 2.439447 3.586973 3.289172 9.912121 3.467110 13 C 3.200930 4.418587 2.955141 9.963445 4.225024 14 C 4.644599 5.818653 2.463626 10.008930 5.715821 15 C 5.692951 6.888727 3.133413 10.287255 6.727855 16 C 4.969132 6.462687 1.301350 8.865829 6.186783 17 C 6.457447 8.095955 2.300788 7.744512 7.710866 18 C 5.734986 7.614976 1.376318 6.843998 7.039703 19 C 8.877301 11.092846 6.465355 1.159305 9.986816 20 C 6.213896 8.285746 2.455674 5.377982 7.509299 21 C 7.218103 9.248063 3.729222 4.819468 8.471373 22 C 7.961535 10.073513 4.867492 3.501175 9.170343 23 C 7.824794 10.033390 5.070902 2.586476 9.005098 24 C 6.909163 9.155166 4.228732 3.501991 8.106043 25 C 6.045712 8.245158 2.849340 4.821079 7.314122 26 C 3.629075 4.166224 4.411395 11.314362 4.264339 27 C 4.008874 4.540346 5.169765 11.529888 4.474947 28 C 4.973214 4.961099 6.512328 12.854689 5.132527 29 C 5.561735 5.071185 7.179930 13.913672 5.583701 30 C 5.291045 4.729137 6.659037 13.743799 5.410234 31 C 4.375684 4.264059 5.336798 12.506182 4.771155 32 H 2.094341 2.144582 6.878297 10.883380 1.077380 33 H 3.224491 2.146679 6.089717 12.471060 3.140215 34 H 3.489379 5.407934 1.967712 8.146243 4.735041 35 H 5.065455 5.869308 3.314984 10.914990 6.008311 36 H 7.344505 8.953391 3.340410 7.705254 8.576512 37 H 7.610585 9.502705 4.075144 5.620155 8.843938 38 H 8.828953 10.891464 5.825487 3.482318 10.005467 39 H 7.090512 9.349134 4.862104 3.484375 8.221762 40 H 5.507991 7.693262 2.492088 5.632724 6.770340 41 H 3.959286 4.911725 4.922410 10.755417 4.542907 42 H 6.473409 5.757265 8.248441 14.921771 6.350120 43 H 6.046242 5.200235 7.413646 14.632968 6.069662 44 H 3.282810 3.900795 3.764378 10.636331 4.106706 45 H 2.614775 4.194881 2.694352 8.932835 3.811812 46 H 5.622782 7.071646 2.925232 9.532057 6.709866 47 H 6.653375 7.842080 3.442699 10.484566 7.719399 48 H 5.883885 6.795916 4.133235 11.228423 6.764160 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529050 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477745 17 C 7.055134 4.644121 4.772840 3.903955 4.683450 18 C 6.702956 4.263321 4.239465 3.656738 4.326435 19 C 10.730731 8.837645 8.883713 8.882134 9.192015 20 C 7.543904 5.242763 5.251221 4.912999 5.438427 21 C 8.528440 6.307820 6.508902 6.130989 6.725996 22 C 9.482923 7.379754 7.568363 7.321347 7.829938 23 C 9.563813 7.549690 7.587106 7.508780 7.869183 24 C 8.700080 6.689647 6.544544 6.558748 6.808059 25 C 7.654362 5.489436 5.290321 5.200561 5.507870 26 C 3.286687 2.527580 1.516864 2.516093 3.004562 27 C 4.015938 3.635033 2.525562 3.555354 3.568939 28 C 4.597006 4.770494 3.793368 4.696420 4.573082 29 C 4.611655 5.105911 4.334036 5.072249 5.081585 30 C 3.982522 4.384336 3.832071 4.406300 4.702614 31 C 3.267448 3.082452 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824838 3.698118 4.708383 5.895259 34 H 4.697013 2.633769 1.919648 2.483457 3.013871 35 H 4.636695 2.754300 2.157625 1.089690 2.154098 36 H 7.920455 5.584576 5.822668 4.937016 5.689074 37 H 8.702435 6.484953 6.814013 6.306301 7.010544 38 H 10.308054 8.251552 8.534800 8.253743 8.806349 39 H 9.005137 7.135542 6.874251 7.026176 7.143397 40 H 7.113720 4.984636 4.556766 4.566849 4.735436 41 H 4.521887 3.892937 2.721754 3.781079 3.656002 42 H 5.435035 6.152905 5.413376 6.115618 6.037968 43 H 4.440116 5.042626 4.676277 5.094726 5.453755 44 H 2.641374 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211856 46 H 6.180241 4.173878 2.771180 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236188 2.805018 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714050 3.015638 2.496410 3.708590 1.398779 22 C 5.964568 4.392818 3.763966 2.446794 2.417117 23 C 6.305787 5.195683 4.257529 1.427171 2.791507 24 C 5.520974 4.937975 3.753349 2.446846 2.417524 25 C 4.140315 3.760861 2.478965 3.709557 1.398160 26 C 3.835226 6.192119 5.723858 10.261831 6.736604 27 C 4.828744 7.189092 6.532473 10.539377 7.366111 28 C 6.072041 8.467760 7.876908 11.882604 8.742265 29 C 6.522586 8.911162 8.508713 12.903269 9.519751 30 C 5.828406 8.133700 7.910524 12.685553 9.047989 31 C 4.499299 6.780692 6.560070 11.429130 7.715333 32 H 7.056275 8.494459 7.725609 10.095592 8.029953 33 H 5.475624 7.186620 7.019940 11.443345 8.012820 34 H 2.475528 4.219764 3.209165 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207164 6.598572 2.934006 37 H 4.825097 2.719396 2.721821 4.570813 2.155593 38 H 6.851584 5.051159 4.634887 2.667019 3.396711 39 H 6.157446 5.875621 4.619385 2.667692 3.397125 40 H 3.755724 4.031655 2.676574 4.580873 2.144141 41 H 4.849162 7.104819 6.271751 9.807046 6.924379 42 H 7.579832 9.970926 9.580758 13.925778 10.588267 43 H 6.473447 8.682417 8.600891 13.557686 9.809166 44 H 3.045361 4.662967 4.600186 9.537712 5.744851 45 H 2.630113 3.928206 3.453819 7.855884 4.313810 46 H 2.745228 4.783702 4.141553 8.473337 5.015223 47 H 2.699286 4.527023 4.395808 9.380704 5.560374 48 H 3.427760 5.713928 5.375397 10.150847 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015862 9.054898 9.002527 7.889297 6.678375 27 C 8.708332 9.621387 9.373713 8.144690 7.051957 28 C 10.085280 11.002939 10.737477 9.490137 8.418103 29 C 10.820772 11.835253 11.697760 10.510056 9.360682 30 C 10.278902 11.387214 11.410100 10.320402 9.088999 31 C 8.922684 10.050308 10.128465 9.088335 7.828933 32 H 8.952127 9.515687 9.234417 8.341262 7.701127 33 H 8.978904 10.029562 10.217172 9.383671 8.255858 34 H 5.152246 6.030215 5.847308 4.707391 3.523113 35 H 6.801945 8.063851 8.378089 7.511908 6.140014 36 H 2.910547 4.235533 5.267106 5.288047 4.293292 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136752 1.079668 41 H 8.289011 9.090319 8.710367 7.424919 6.429683 42 H 11.895406 12.901250 12.738033 11.530922 10.401193 43 H 10.988946 12.147500 12.255280 11.215619 9.954364 44 H 6.706738 7.877205 8.208376 7.448749 6.200852 45 H 5.307342 6.353980 6.568923 5.799449 4.633521 46 H 6.364359 7.339646 7.212875 6.060843 4.841169 47 H 6.750109 7.894851 8.043391 7.082247 5.781763 48 H 7.781494 8.868914 8.852953 7.736326 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146365 5.145830 5.725077 6.274667 6.269714 33 H 3.384822 4.294048 4.722385 4.435493 3.549179 34 H 3.181955 3.591301 4.973007 5.854832 5.615100 35 H 2.708933 3.937826 4.876132 4.948631 4.037524 36 H 7.235088 8.257739 9.529635 9.937886 9.111971 37 H 8.324803 9.154246 10.513460 11.134145 10.469974 38 H 10.034875 10.648198 12.030625 12.830810 12.334598 39 H 8.106755 8.179971 9.477262 10.591436 10.541787 40 H 5.850929 6.104255 7.452432 8.450310 8.274869 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897035 4.195361 5.173836 5.234489 4.261350 45 H 3.443954 4.433382 5.669105 6.124918 5.452023 46 H 3.360025 3.612577 4.717621 5.485749 5.324488 47 H 3.996334 4.612022 5.523575 5.913413 5.448339 48 H 2.664200 3.039443 3.796029 4.215354 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728742 0.000000 33 H 2.925693 4.152312 0.000000 34 H 4.416534 5.378307 5.239261 0.000000 35 H 2.802890 7.007242 4.400769 3.492133 0.000000 36 H 7.762244 9.341126 8.022030 5.255941 5.199292 37 H 9.095756 9.397537 9.049897 5.698988 6.827644 38 H 10.983199 10.334185 10.833346 7.059751 8.936280 39 H 9.382318 8.349394 9.757042 4.968047 8.038927 40 H 7.071544 7.170827 7.728619 2.697917 5.585448 41 H 3.358203 5.068166 4.992404 3.153525 4.414108 42 H 3.376697 6.959503 5.209128 6.904069 5.946093 43 H 2.129267 6.949371 3.779323 6.532674 4.528911 44 H 2.970165 5.152672 2.544662 3.532862 2.452073 45 H 4.131225 4.678888 3.707847 2.392765 3.254884 46 H 4.353080 7.437942 6.386787 2.556851 3.053973 47 H 4.501042 8.581264 6.690944 3.842498 2.509438 48 H 3.199728 7.599724 5.770385 3.655819 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265540 0.000000 38 H 4.687326 2.449923 0.000000 39 H 6.302853 4.943189 4.290755 0.000000 40 H 4.767163 4.285359 4.942161 2.466543 0.000000 41 H 8.178070 8.845860 10.140852 7.356150 5.430074 42 H 10.993067 12.212203 13.901566 11.573640 9.471857 43 H 9.607846 11.095315 13.061137 11.490840 9.186510 44 H 5.523318 6.715874 8.683749 7.987775 5.781800 45 H 4.825204 5.497270 7.203533 6.323062 4.276943 46 H 5.801283 6.804502 8.360304 6.285671 3.968364 47 H 5.430130 6.938938 8.819487 7.495867 5.128442 48 H 6.718471 8.073497 9.858028 7.989848 5.623885 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655002 6.243960 4.713558 0.000000 45 H 4.477671 7.181809 6.118637 1.767398 0.000000 46 H 3.373229 6.437559 6.188002 4.651097 4.329899 47 H 4.721973 6.817014 6.074857 4.767973 4.905315 48 H 3.317008 5.104614 4.705763 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770088648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371616600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000014 0.000021 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2005 991. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004710 0.000001755 2 9 0.000002545 0.000003750 0.000001736 3 9 -0.000002111 -0.000001692 -0.000000882 4 8 -0.000000780 -0.000000915 -0.000000561 5 7 0.000004162 -0.000001376 0.000000329 6 7 0.000003757 -0.000003055 -0.000000499 7 7 0.000006449 -0.000002526 0.000000105 8 7 -0.000001214 0.000001047 0.000000081 9 7 -0.000003369 -0.000006649 -0.000002908 10 6 0.000005218 -0.000003913 -0.000000698 11 6 0.000005488 -0.000000632 0.000000786 12 6 0.000002660 0.000000634 0.000000565 13 6 0.000000198 0.000000515 0.000000345 14 6 -0.000000857 0.000002859 0.000000853 15 6 -0.000003354 0.000002978 0.000000431 16 6 -0.000000788 0.000002564 0.000000910 17 6 -0.000000442 0.000003190 0.000001145 18 6 -0.000001046 0.000001428 0.000000217 19 6 -0.000003040 -0.000005270 -0.000002437 20 6 -0.000001506 -0.000000411 -0.000000409 21 6 -0.000000971 -0.000000313 -0.000000122 22 6 -0.000001432 -0.000001927 -0.000000898 23 6 -0.000002390 -0.000003716 -0.000001694 24 6 -0.000003036 -0.000003748 -0.000001747 25 6 -0.000002524 -0.000002117 -0.000001238 26 6 0.000000231 0.000000788 0.000000387 27 6 -0.000000822 -0.000000534 -0.000000378 28 6 -0.000000830 -0.000000343 -0.000000364 29 6 0.000000162 0.000001126 0.000000469 30 6 0.000001358 0.000002604 0.000001100 31 6 0.000001306 0.000002561 0.000001045 32 1 0.000005563 -0.000005637 -0.000001107 33 1 0.000005753 0.000000826 0.000001150 34 1 -0.000001172 -0.000001084 -0.000000455 35 1 -0.000000031 0.000004097 0.000001441 36 1 -0.000000105 0.000003914 0.000001374 37 1 -0.000000085 0.000000965 0.000000352 38 1 -0.000000979 -0.000001836 -0.000000806 39 1 -0.000003908 -0.000005077 -0.000002460 40 1 -0.000003041 -0.000002197 -0.000001277 41 1 -0.000001823 -0.000001751 -0.000000915 42 1 0.000000125 0.000001266 0.000000471 43 1 0.000002279 0.000003792 0.000001718 44 1 0.000003397 0.000001952 0.000001293 45 1 0.000002648 0.000000051 0.000000413 46 1 -0.000004158 0.000001567 -0.000000032 47 1 -0.000004131 0.000004395 0.000000862 48 1 -0.000003444 0.000003141 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 35 DE= 3.64D-12 DEPred=-3.60D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00263 0.00269 0.00353 0.00682 Eigenvalues --- 0.00845 0.01128 0.01377 0.01610 0.01693 Eigenvalues --- 0.01829 0.01879 0.01932 0.02108 0.02124 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02244 Eigenvalues --- 0.02250 0.02257 0.02268 0.02271 0.02282 Eigenvalues --- 0.02296 0.02310 0.02315 0.02337 0.02518 Eigenvalues --- 0.02577 0.02784 0.03682 0.03917 0.04652 Eigenvalues --- 0.04811 0.04982 0.05427 0.05454 0.05606 Eigenvalues --- 0.05699 0.05898 0.05994 0.06533 0.06897 Eigenvalues --- 0.07479 0.08187 0.08495 0.09592 0.12913 Eigenvalues --- 0.15151 0.15468 0.15777 0.15892 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16030 0.16066 0.16099 0.16559 0.17141 Eigenvalues --- 0.19197 0.19768 0.20593 0.22019 0.22071 Eigenvalues --- 0.22727 0.22884 0.23090 0.23728 0.23931 Eigenvalues --- 0.24294 0.24460 0.24674 0.24990 0.25021 Eigenvalues --- 0.25127 0.25589 0.25783 0.26253 0.26999 Eigenvalues --- 0.29397 0.29923 0.30397 0.31365 0.32681 Eigenvalues --- 0.33289 0.34063 0.34698 0.34960 0.35022 Eigenvalues --- 0.35097 0.35162 0.35346 0.35832 0.35938 Eigenvalues --- 0.35952 0.35993 0.36032 0.36062 0.36208 Eigenvalues --- 0.36367 0.36477 0.36527 0.36746 0.38229 Eigenvalues --- 0.39197 0.40791 0.41597 0.42415 0.42776 Eigenvalues --- 0.43044 0.43741 0.46128 0.46294 0.46756 Eigenvalues --- 0.47017 0.47344 0.47602 0.47950 0.48395 Eigenvalues --- 0.48850 0.49266 0.50183 0.52173 0.52660 Eigenvalues --- 0.53369 0.53689 0.54576 0.55636 0.60181 Eigenvalues --- 0.63644 0.67243 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.24853239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52749 0.47251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 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1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93944 0.00000 -0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91679 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 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2.09011 A55 2.10017 -0.00000 -0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 -0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 -0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 0.00000 0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 -0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 -0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 0.00000 0.00000 2.15149 A84 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 -0.00001 0.00000 -0.00001 3.13317 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 -0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 -0.00000 0.00000 -0.00000 1.23637 D6 -0.85902 -0.00000 -0.00000 0.00000 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3.12208 0.00000 0.00000 0.00000 0.00000 3.12208 D81 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D82 -0.00518 0.00000 -0.00000 0.00000 -0.00000 -0.00518 D83 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D84 3.13734 0.00000 -0.00000 -0.00000 -0.00000 3.13734 D85 0.00458 0.00000 -0.00000 -0.00000 -0.00000 0.00458 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.12309 -0.00000 -0.00000 -0.00000 -0.00000 -3.12309 D88 0.01114 -0.00000 -0.00000 -0.00000 -0.00000 0.01113 D89 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D90 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D91 0.00398 -0.00000 -0.00000 -0.00000 -0.00000 0.00398 D92 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D93 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D94 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D95 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D96 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D97 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.927077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102057 6.705071 2 9 0 -1.702569 11.028470 3.033272 3 9 0 2.318835 9.176361 -0.076737 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080208 11.285398 4.982138 6 7 0 2.363781 11.070278 5.335506 7 7 0 2.163355 13.021392 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013466 12.030600 10 6 0 2.969192 12.138484 4.854034 11 6 0 0.981869 12.445089 4.312207 12 6 0 0.046740 10.313278 5.239721 13 6 0 0.063703 9.133615 4.237820 14 6 0 -1.257054 8.317691 4.394703 15 6 0 -1.259688 7.087762 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170220 7.374769 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819459 4.524356 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275961 10.079604 22 6 0 0.688117 5.664685 10.935349 23 6 0 1.889300 5.153227 10.433613 24 6 0 2.179051 5.260880 9.070840 25 6 0 1.273958 5.871884 8.223257 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315268 9.632003 0.691718 29 6 0 0.419272 10.535672 0.152276 30 6 0 -0.609692 11.000304 0.959592 31 6 0 -0.701805 10.541716 2.258277 32 1 0 4.029097 12.288373 4.976019 33 1 0 0.044319 12.819363 3.936172 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972554 4.124023 36 1 0 -2.727213 7.231663 8.980910 37 1 0 -1.123457 6.681989 10.483722 38 1 0 0.467951 5.586125 11.989916 39 1 0 3.106857 4.864863 8.684385 40 1 0 1.491717 5.950115 7.168675 41 1 0 1.938777 8.470463 2.379791 42 1 0 0.529071 10.867676 -0.869146 43 1 0 -1.335774 11.712374 0.596525 44 1 0 -0.907783 10.831034 5.207135 45 1 0 0.197766 9.919859 6.242131 46 1 0 -0.407921 6.452240 3.720859 47 1 0 -2.174125 6.514481 3.626850 48 1 0 -1.195179 7.385557 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381513 3.407042 5.619115 3.011395 0.000000 6 N 6.198001 4.673033 5.734223 3.115622 1.348595 7 N 7.487631 4.506756 5.763460 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797032 4.522059 9 N 9.328763 12.570255 13.221959 9.008061 10.429962 10 C 7.361438 5.135431 5.788751 4.236681 2.076638 11 C 6.298627 3.293735 5.633372 4.137103 1.342893 12 C 3.966386 2.905168 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753256 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241047 9.475707 4.993800 5.949929 18 C 2.538531 6.273897 8.763288 4.101126 5.465133 19 C 8.172122 11.460046 12.314803 7.979496 9.425326 20 C 3.975685 7.546536 9.492249 4.775286 6.240489 21 C 4.688788 8.629799 10.860208 6.111155 7.261947 22 C 6.060153 9.845221 11.672924 6.988359 8.196760 23 C 6.749431 10.108662 11.262218 6.771909 8.244800 24 C 6.283862 9.207839 9.951317 5.598038 7.363407 25 C 4.971695 7.898483 8.994512 4.464888 6.312569 26 C 5.203098 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020335 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831204 2.344210 3.602362 4.780324 4.372403 31 C 5.528749 1.356124 4.054720 3.668715 3.338869 32 H 8.279850 6.181717 6.175756 4.913412 3.114795 33 H 6.212968 2.659726 5.877783 4.676250 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130220 10.549191 6.050927 6.849774 37 H 4.411150 8.645026 11.383961 6.626855 7.504328 38 H 6.754000 10.702885 12.724767 8.014626 9.053482 39 H 7.106637 9.646538 9.796288 5.765431 7.683568 40 H 4.914380 7.286612 7.974258 3.589195 5.780617 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892008 43 H 7.266499 2.557342 4.498979 5.744434 5.025224 44 H 3.697067 2.323004 6.408456 3.345426 2.051628 45 H 3.623215 3.890638 6.706700 2.570729 2.056936 46 H 4.224711 4.805285 5.410894 2.565154 5.211983 47 H 3.539173 4.577203 6.402254 3.902250 5.932043 48 H 4.648321 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802505 12.009841 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857514 0.000000 11 C 2.201574 1.318223 5.760062 11.721280 2.082555 12 C 2.439447 3.586973 3.289165 9.912108 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225022 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133420 10.287268 6.727853 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457469 8.095973 2.300788 7.744513 7.710887 18 C 5.734996 7.614982 1.376318 6.843998 7.039712 19 C 8.877292 11.092832 6.465356 1.159306 9.986806 20 C 6.213900 8.285746 2.455675 5.377982 7.509303 21 C 7.218141 9.248096 3.729225 4.819467 8.471412 22 C 7.961565 10.073538 4.867495 3.501174 9.170374 23 C 7.824788 10.033381 5.070903 2.586476 9.005092 24 C 6.909120 9.155122 4.228731 3.501991 8.105998 25 C 6.045669 8.245116 2.849338 4.821079 7.314079 26 C 3.629068 4.166224 4.411393 11.314360 4.264334 27 C 4.008867 4.540349 5.169764 11.529889 4.474943 28 C 4.973206 4.961102 6.512328 12.854690 5.132521 29 C 5.561726 5.071185 7.179929 13.913671 5.583693 30 C 5.291036 4.729133 6.659035 13.743795 5.410225 31 C 4.375675 4.264054 5.336796 12.506178 4.771146 32 H 2.094341 2.144582 6.878296 10.883369 1.077380 33 H 3.224491 2.146679 6.089711 12.471042 3.140215 34 H 3.489379 5.407937 1.967711 8.146242 4.735042 35 H 5.065452 5.869305 3.314983 10.914990 6.008307 36 H 7.344532 8.953413 3.340411 7.705257 8.576539 37 H 7.610653 9.502769 4.075149 5.620154 8.844009 38 H 8.829002 10.891510 5.825490 3.482318 10.005520 39 H 7.090439 9.349062 4.862102 3.484375 8.221685 40 H 5.507910 7.693187 2.492084 5.632723 6.770259 41 H 3.959282 4.911732 4.922410 10.755419 4.542907 42 H 6.473401 5.757265 8.248441 14.921771 6.350112 43 H 6.046233 5.200229 7.413644 14.632963 6.069652 44 H 3.282811 3.900795 3.764369 10.636314 4.106706 45 H 2.614776 4.194881 2.694345 8.932819 3.811812 46 H 5.622783 7.071651 2.925238 9.532070 6.709869 47 H 6.653374 7.842078 3.442712 10.484589 7.719397 48 H 5.883876 6.795911 4.133240 11.228433 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504107 1.499574 2.477745 17 C 7.055149 4.644135 4.772846 3.903955 4.683444 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730716 8.837633 8.883709 8.882136 9.192027 20 C 7.543901 5.242760 5.251221 4.913000 5.438433 21 C 8.528467 6.307840 6.508915 6.130993 6.725995 22 C 9.482941 7.379767 7.568372 7.321351 7.829940 23 C 9.563801 7.549680 7.587103 7.508782 7.869193 24 C 8.700040 6.689615 6.544529 6.558748 6.808077 25 C 7.654323 5.489402 5.290304 5.200560 5.507888 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555352 3.568936 28 C 4.597014 4.770495 3.793368 4.696419 4.573078 29 C 4.611660 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077258 2.824838 3.698122 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920473 5.584592 5.822674 4.937015 5.689066 37 H 8.702489 6.484995 6.814037 6.306308 7.010537 38 H 10.308090 8.251577 8.534816 8.253748 8.806347 39 H 9.005073 7.135492 6.874225 7.026174 7.143421 40 H 7.113652 4.984578 4.556732 4.566846 4.735464 41 H 4.521897 3.892938 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261829 6.736604 27 C 4.828744 7.189095 6.532474 10.539377 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742267 29 C 6.522585 8.911164 8.508714 12.903268 9.519751 30 C 5.828406 8.133704 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715333 32 H 7.056280 8.494483 7.725620 10.095584 8.029959 33 H 5.475625 7.186630 7.019940 11.443328 8.012814 34 H 2.475528 4.219768 3.209167 7.091235 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580872 2.144142 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970928 9.580758 13.925778 10.588268 43 H 6.473447 8.682421 8.600892 13.557681 9.809165 44 H 3.045361 4.662977 4.600184 9.537696 5.744844 45 H 2.630118 3.928225 3.453824 7.855869 4.313806 46 H 2.745225 4.783692 4.141552 8.473349 5.015227 47 H 2.699288 4.527017 4.395815 9.380725 5.560386 48 H 3.427760 5.713923 5.375398 10.150857 6.475452 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678360 27 C 8.708345 9.621398 9.373714 8.144679 7.051945 28 C 10.085293 11.002950 10.737479 9.490128 8.418092 29 C 10.820784 11.835263 11.697760 10.510045 9.360670 30 C 10.278914 11.387223 11.410098 10.320388 9.088985 31 C 8.922696 10.050317 10.128462 9.088321 7.828918 32 H 8.952171 9.515724 9.234412 8.341216 7.701083 33 H 8.978924 10.029575 10.217159 9.383633 8.255821 34 H 5.152259 6.030226 5.847307 4.707377 3.523096 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710370 7.424910 6.429673 42 H 11.895418 12.901260 12.738034 11.530911 10.401182 43 H 10.988957 12.147508 12.255277 11.215605 9.954349 44 H 6.706753 7.877213 8.208363 7.448716 6.200818 45 H 5.307366 6.353994 6.568910 5.799411 4.633481 46 H 6.364355 7.339646 7.212885 6.060863 4.841189 47 H 6.750108 7.894855 8.043411 7.082280 5.781796 48 H 7.781494 8.868916 8.852962 7.736340 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145822 5.725068 6.274655 6.269703 33 H 3.384830 4.294060 4.722399 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111975 37 H 8.324827 9.154268 10.513482 11.134167 10.469997 38 H 10.034892 10.648215 12.030642 12.830827 12.334613 39 H 8.106731 8.179950 9.477243 10.591416 10.541764 40 H 5.850900 6.104229 7.452410 8.450286 8.274844 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341156 8.022042 5.255946 5.199292 37 H 9.095780 9.397614 9.049943 5.699010 6.827651 38 H 10.983214 10.334246 10.833374 7.059767 8.936284 39 H 9.382293 8.349311 9.756984 4.968024 8.038922 40 H 7.071517 7.170743 7.728558 2.697878 5.585442 41 H 3.358203 5.068162 4.992417 3.153526 4.414106 42 H 3.376697 6.959491 5.209141 6.904069 5.946092 43 H 2.129267 6.949358 3.779329 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452072 45 H 4.131225 4.678889 3.707845 2.392762 3.254886 46 H 4.353082 7.437944 6.386794 2.556855 3.053972 47 H 4.501037 8.581262 6.690942 3.842503 2.509436 48 H 3.199725 7.599713 5.770386 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140870 7.356131 5.430049 42 H 10.993069 12.212225 13.901582 11.573621 9.471835 43 H 9.607850 11.095338 13.061153 11.490816 9.186484 44 H 5.523330 6.715910 8.683768 7.987727 5.781748 45 H 4.825226 5.497320 7.203560 6.323005 4.276875 46 H 5.801271 6.804490 8.360299 6.285700 3.968399 47 H 5.430121 6.938923 8.819483 7.495911 5.128492 48 H 6.718465 8.073492 9.858027 7.989866 5.623905 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437560 6.188004 4.651098 4.329901 47 H 4.721969 6.817005 6.074849 4.767971 4.905319 48 H 3.316999 5.104607 4.705760 4.427634 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769695119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371223075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000013 -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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004734 0.000001663 2 9 0.000002553 0.000003769 0.000001749 3 9 -0.000002025 -0.000001729 -0.000000962 4 8 -0.000000856 -0.000001098 -0.000000516 5 7 0.000003930 -0.000000961 0.000000221 6 7 0.000003969 -0.000003157 -0.000000469 7 7 0.000006226 -0.000002546 0.000000081 8 7 -0.000001297 0.000000985 0.000000211 9 7 -0.000003342 -0.000006686 -0.000002888 10 6 0.000005315 -0.000003941 -0.000000545 11 6 0.000005479 -0.000000728 0.000000601 12 6 0.000002607 0.000000455 0.000000599 13 6 0.000000281 0.000000789 0.000000285 14 6 -0.000000896 0.000002737 0.000000831 15 6 -0.000003325 0.000002956 0.000000522 16 6 -0.000000826 0.000002682 0.000000772 17 6 -0.000000247 0.000003220 0.000001087 18 6 -0.000001033 0.000001272 0.000000408 19 6 -0.000002984 -0.000005304 -0.000002371 20 6 -0.000001553 -0.000000366 -0.000000425 21 6 -0.000000901 -0.000000302 -0.000000293 22 6 -0.000001424 -0.000001886 -0.000000902 23 6 -0.000002505 -0.000003634 -0.000001692 24 6 -0.000003084 -0.000003760 -0.000001865 25 6 -0.000002623 -0.000002147 -0.000001140 26 6 0.000000229 0.000000904 0.000000338 27 6 -0.000000934 -0.000000513 -0.000000304 28 6 -0.000000974 -0.000000313 -0.000000256 29 6 0.000000203 0.000001175 0.000000447 30 6 0.000001356 0.000002570 0.000001165 31 6 0.000001412 0.000002355 0.000001066 32 1 0.000005591 -0.000005624 -0.000001118 33 1 0.000005881 0.000000818 0.000001250 34 1 -0.000001099 -0.000000990 -0.000000541 35 1 -0.000000045 0.000004089 0.000001457 36 1 -0.000000058 0.000003891 0.000001377 37 1 -0.000000078 0.000001033 0.000000360 38 1 -0.000000942 -0.000001814 -0.000000806 39 1 -0.000003901 -0.000005116 -0.000002444 40 1 -0.000003049 -0.000002231 -0.000001283 41 1 -0.000001787 -0.000001733 -0.000000904 42 1 0.000000135 0.000001262 0.000000476 43 1 0.000002257 0.000003804 0.000001711 44 1 0.000003479 0.000001990 0.000001264 45 1 0.000002614 0.000000024 0.000000418 46 1 -0.000004188 0.000001590 -0.000000103 47 1 -0.000004141 0.000004354 0.000000897 48 1 -0.000003443 0.000003123 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006686 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 36 DE= -2.86D-11 DEPred=-2.93D-11 R= 9.79D-01 Trust test= 9.79D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00241 0.00272 0.00304 0.00676 Eigenvalues --- 0.00836 0.01132 0.01390 0.01614 0.01694 Eigenvalues --- 0.01826 0.01882 0.01933 0.02109 0.02124 Eigenvalues --- 0.02183 0.02192 0.02227 0.02240 0.02243 Eigenvalues --- 0.02249 0.02257 0.02265 0.02272 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02339 0.02514 Eigenvalues --- 0.02582 0.02788 0.03676 0.03926 0.04658 Eigenvalues --- 0.04758 0.04985 0.05420 0.05448 0.05605 Eigenvalues --- 0.05698 0.05916 0.05975 0.06534 0.06896 Eigenvalues --- 0.07482 0.08249 0.08447 0.09586 0.12918 Eigenvalues --- 0.15072 0.15440 0.15758 0.15896 0.15982 Eigenvalues --- 0.15991 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16029 0.16065 0.16093 0.16536 0.17136 Eigenvalues --- 0.19204 0.19791 0.20595 0.22020 0.22071 Eigenvalues --- 0.22747 0.22860 0.23090 0.23733 0.23934 Eigenvalues --- 0.24325 0.24461 0.24690 0.24990 0.25020 Eigenvalues --- 0.25133 0.25570 0.25777 0.26299 0.26950 Eigenvalues --- 0.29358 0.29902 0.30397 0.31372 0.32645 Eigenvalues --- 0.33290 0.34046 0.34706 0.34959 0.35022 Eigenvalues --- 0.35092 0.35148 0.35351 0.35832 0.35937 Eigenvalues --- 0.35952 0.35993 0.36033 0.36060 0.36203 Eigenvalues --- 0.36364 0.36474 0.36527 0.36770 0.38312 Eigenvalues --- 0.39163 0.40759 0.41580 0.42394 0.42757 Eigenvalues --- 0.43029 0.43720 0.46132 0.46328 0.46701 Eigenvalues --- 0.47047 0.47353 0.47597 0.47939 0.48384 Eigenvalues --- 0.48848 0.49214 0.50114 0.52238 0.52645 Eigenvalues --- 0.53351 0.53679 0.54560 0.55646 0.60198 Eigenvalues --- 0.63629 0.67431 1.28725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.43606280D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07436018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 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D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.876255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102065 6.705073 2 9 0 -1.702573 11.028463 3.033268 3 9 0 2.318844 9.176369 -0.076733 4 8 0 1.178288 8.316406 4.488236 5 7 0 1.080200 11.285402 4.982139 6 7 0 2.363774 11.070286 5.335511 7 7 0 2.163343 13.021400 4.213841 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574653 4.013453 12.030596 10 6 0 2.969181 12.138494 4.854039 11 6 0 0.981859 12.445092 4.312207 12 6 0 0.046735 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317687 4.394701 15 6 0 -1.259679 7.087757 3.486263 16 6 0 -1.426511 7.894091 5.823187 17 6 0 -2.170215 7.374778 8.071373 18 6 0 -0.876675 7.028125 7.795301 19 6 0 2.819455 4.524346 11.314599 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207126 6.275986 10.079607 22 6 0 0.688129 5.664707 10.935352 23 6 0 1.889297 5.153220 10.433610 24 6 0 2.179037 5.260848 9.070833 25 6 0 1.273945 5.871855 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315273 9.632008 0.691721 29 6 0 0.419275 10.535674 0.152276 30 6 0 -0.609691 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029086 12.288388 4.976026 33 1 0 0.044308 12.819363 3.936171 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084888 8.972547 4.124018 36 1 0 -2.727207 7.231676 8.980914 37 1 0 -1.123432 6.682037 10.483729 38 1 0 0.467973 5.586166 11.989923 39 1 0 3.106831 4.864809 8.684374 40 1 0 1.491693 5.950067 7.168665 41 1 0 1.938784 8.470470 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335775 11.712369 0.596522 44 1 0 -0.907789 10.831031 5.207133 45 1 0 0.197760 9.919860 6.242131 46 1 0 -0.407910 6.452238 3.720861 47 1 0 -2.174114 6.514473 3.626849 48 1 0 -1.195169 7.385550 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381501 3.407042 5.619114 3.011395 0.000000 6 N 6.197989 4.673033 5.734224 3.115623 1.348595 7 N 7.487618 4.506756 5.763459 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522063 9 N 9.328762 12.570258 13.221959 9.008062 10.429971 10 C 7.361426 5.135431 5.788751 4.236682 2.076638 11 C 6.298614 3.293735 5.633371 4.137103 1.342893 12 C 3.966375 2.905168 5.892344 2.415087 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753263 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949919 18 C 2.538531 6.273895 8.763288 4.101125 5.465130 19 C 8.172121 11.460048 12.314803 7.979497 9.425334 20 C 3.975685 7.546536 9.492248 4.775285 6.240490 21 C 4.688788 8.629791 10.860202 6.111147 7.261931 22 C 6.060153 9.845215 11.672918 6.988353 8.196748 23 C 6.749430 10.108663 11.262218 6.771909 8.244806 24 C 6.283861 9.207848 9.951322 5.598047 7.363430 25 C 4.971694 7.898492 8.994518 4.464898 6.312593 26 C 5.203094 2.364142 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343240 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528744 1.356124 4.054720 3.668715 3.338870 32 H 8.279838 6.181717 6.175756 4.913413 3.114795 33 H 6.212955 2.659726 5.877781 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130214 10.549190 6.050924 6.849762 37 H 4.411151 8.645010 11.383950 6.626841 7.504296 38 H 6.754001 10.702874 12.724758 8.014616 9.053460 39 H 7.106636 9.646553 9.796299 5.765447 7.683605 40 H 4.914377 7.286628 7.974271 3.589218 5.780659 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498979 5.744434 5.025223 44 H 3.697053 2.323004 6.408456 3.345426 2.051628 45 H 3.623202 3.890638 6.706699 2.570729 2.056936 46 H 4.224718 4.805286 5.410896 2.565153 5.211983 47 H 3.539183 4.577205 6.402256 3.902250 5.932043 48 H 4.648327 3.725418 4.679277 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685978 0.000000 9 N 9.802515 12.009853 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857526 0.000000 11 C 2.201574 1.318223 5.760065 11.721291 2.082555 12 C 2.439448 3.586973 3.289168 9.912114 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888727 3.133416 10.287261 6.727854 16 C 4.969135 6.462688 1.301350 8.865829 6.186786 17 C 6.457459 8.095962 2.300788 7.744512 7.710877 18 C 5.734993 7.614979 1.376318 6.843998 7.039709 19 C 8.877301 11.092843 6.465355 1.159306 9.986816 20 C 6.213901 8.285747 2.455674 5.377982 7.509304 21 C 7.218123 9.248078 3.729223 4.819468 8.471393 22 C 7.961551 10.073525 4.867493 3.501174 9.170360 23 C 7.824795 10.033388 5.070902 2.586476 9.005100 24 C 6.909148 9.155150 4.228731 3.501991 8.106028 25 C 6.045697 8.245143 2.849339 4.821079 7.314108 26 C 3.629069 4.166224 4.411394 11.314361 4.264334 27 C 4.008868 4.540349 5.169765 11.529889 4.474944 28 C 4.973206 4.961101 6.512329 12.854690 5.132522 29 C 5.561726 5.071184 7.179930 13.913672 5.583693 30 C 5.291036 4.729133 6.659036 13.743797 5.410225 31 C 4.375676 4.264054 5.336797 12.506180 4.771147 32 H 2.094341 2.144582 6.878300 10.883382 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489381 5.407939 1.967712 8.146243 4.735044 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344520 8.953399 3.340411 7.705256 8.576526 37 H 7.610617 9.502731 4.075146 5.620155 8.843971 38 H 8.828977 10.891484 5.825488 3.482319 10.005492 39 H 7.090484 9.349107 4.862103 3.484375 8.221734 40 H 5.507960 7.693233 2.492087 5.632723 6.770310 41 H 3.959282 4.911732 4.922411 10.755419 4.542907 42 H 6.473401 5.757264 8.248441 14.921772 6.350112 43 H 6.046234 5.200229 7.413645 14.632965 6.069652 44 H 3.282811 3.900794 3.764371 10.636320 4.106706 45 H 2.614776 4.194881 2.694349 8.932826 3.811812 46 H 5.622783 7.071651 2.925234 9.532061 6.709869 47 H 6.653374 7.842078 3.442706 10.484579 7.719398 48 H 5.883878 6.795913 4.133237 11.228426 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366089 2.891947 2.504107 1.499574 2.477745 17 C 7.055138 4.644126 4.772843 3.903955 4.683448 18 C 6.702956 4.263321 4.239466 3.656738 4.326436 19 C 10.730725 8.837638 8.883711 8.882135 9.192020 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528450 6.307827 6.508907 6.130990 6.725996 22 C 9.482929 7.379757 7.568366 7.321349 7.829939 23 C 9.563808 7.549684 7.587104 7.508781 7.869187 24 C 8.700064 6.689632 6.544537 6.558748 6.808067 25 C 7.654346 5.489420 5.290314 5.200560 5.507877 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406299 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824837 3.698121 4.708382 5.895261 34 H 4.697016 2.633769 1.919648 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920460 5.584581 5.822670 4.937016 5.689071 37 H 8.702456 6.484969 6.814023 6.306304 7.010542 38 H 10.308067 8.251561 8.534806 8.253745 8.806349 39 H 9.005112 7.135520 6.874240 7.026175 7.143407 40 H 7.113693 4.984611 4.556752 4.566848 4.735448 41 H 4.521896 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037966 43 H 4.440115 5.042626 4.676277 5.094725 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392818 3.763966 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791507 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133701 7.910524 12.685552 9.047989 31 C 4.499299 6.780693 6.560070 11.429128 7.715332 32 H 7.056278 8.494472 7.725617 10.095595 8.029960 33 H 5.475622 7.186620 7.019938 11.443336 8.012815 34 H 2.475528 4.219766 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719395 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662968 4.600182 9.537702 5.744845 45 H 2.630116 3.928215 3.453821 7.855875 4.313807 46 H 2.745225 4.783696 4.141551 8.473341 5.015223 47 H 2.699288 4.527023 4.395814 9.380716 5.560382 48 H 3.427760 5.713926 5.375398 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054902 9.002526 7.889292 6.678369 27 C 8.708338 9.621393 9.373714 8.144686 7.051953 28 C 10.085286 11.002944 10.737479 9.490134 8.418099 29 C 10.820777 11.835258 11.697760 10.510052 9.360678 30 C 10.278906 11.387217 11.410098 10.320396 9.088993 31 C 8.922688 10.050311 10.128463 9.088329 7.828926 32 H 8.952151 9.515708 9.234421 8.341249 7.701114 33 H 8.978909 10.029564 10.217164 9.383654 8.255842 34 H 5.152252 6.030220 5.847308 4.707385 3.523106 35 H 6.801947 8.063852 8.378088 7.511907 6.140013 36 H 2.910546 4.235533 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710370 7.424917 6.429680 42 H 11.895411 12.901254 12.738034 11.530918 10.401189 43 H 10.988950 12.147502 12.255278 11.215613 9.954357 44 H 6.706740 7.877204 8.208367 7.448732 6.200835 45 H 5.307351 6.353984 6.568915 5.799431 4.633503 46 H 6.364356 7.339645 7.212878 6.060850 4.841177 47 H 6.750111 7.894856 8.043402 7.082264 5.781780 48 H 7.781494 8.868914 8.852956 7.736330 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145823 5.725068 6.274656 6.269703 33 H 3.384829 4.294059 4.722398 4.435503 3.549186 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257740 9.529636 9.937886 9.111971 37 H 8.324813 9.154256 10.513469 11.134154 10.469983 38 H 10.034882 10.648205 12.030632 12.830817 12.334603 39 H 8.106745 8.179963 9.477255 10.591428 10.541778 40 H 5.850917 6.104245 7.452424 8.450301 8.274859 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612019 5.523570 5.913407 5.448334 48 H 2.664197 3.039437 3.796024 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378311 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762245 9.341143 8.022030 5.255944 5.199292 37 H 9.095765 9.397574 9.049912 5.698998 6.827647 38 H 10.983204 10.334217 10.833353 7.059758 8.936282 39 H 9.382307 8.349366 9.757018 4.968037 8.038925 40 H 7.071533 7.170797 7.728594 2.697901 5.585445 41 H 3.358203 5.068163 4.992415 3.153526 4.414106 42 H 3.376697 6.959491 5.209139 6.904069 5.946091 43 H 2.129267 6.949359 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707845 2.392763 3.254887 46 H 4.353083 7.437944 6.386793 2.556852 3.053973 47 H 4.501039 8.581263 6.690943 3.842501 2.509436 48 H 3.199727 7.599716 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265536 0.000000 38 H 4.687325 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845870 10.140860 7.356143 5.430065 42 H 10.993068 12.212212 13.901572 11.573633 9.471849 43 H 9.607846 11.095323 13.061143 11.490830 9.186499 44 H 5.523319 6.715885 8.683753 7.987752 5.781776 45 H 4.825214 5.497290 7.203542 6.323035 4.276912 46 H 5.801277 6.804496 8.360301 6.285682 3.968378 47 H 5.430129 6.938935 8.819489 7.495888 5.128466 48 H 6.718469 8.073495 9.858027 7.989854 5.623892 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651097 4.329900 47 H 4.721970 6.817008 6.074852 4.767971 4.905318 48 H 3.317001 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770512502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372040441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000004708 0.000001733 2 9 0.000002550 0.000003760 0.000001750 3 9 -0.000002094 -0.000001701 -0.000000904 4 8 -0.000000817 -0.000001022 -0.000000549 5 7 0.000004094 -0.000001183 0.000000331 6 7 0.000003810 -0.000003082 -0.000000526 7 7 0.000006400 -0.000002526 0.000000116 8 7 -0.000001252 0.000001053 0.000000059 9 7 -0.000003409 -0.000006633 -0.000002947 10 6 0.000005242 -0.000003926 -0.000000612 11 6 0.000005475 -0.000000733 0.000000652 12 6 0.000002708 0.000000586 0.000000599 13 6 0.000000197 0.000000632 0.000000334 14 6 -0.000000891 0.000002787 0.000000833 15 6 -0.000003346 0.000002964 0.000000498 16 6 -0.000000725 0.000002598 0.000000903 17 6 -0.000000439 0.000003257 0.000001136 18 6 -0.000001050 0.000001364 0.000000207 19 6 -0.000002931 -0.000005338 -0.000002332 20 6 -0.000001492 -0.000000419 -0.000000366 21 6 -0.000000969 -0.000000300 -0.000000181 22 6 -0.000001447 -0.000001910 -0.000000895 23 6 -0.000002443 -0.000003674 -0.000001705 24 6 -0.000003050 -0.000003748 -0.000001814 25 6 -0.000002546 -0.000002138 -0.000001229 26 6 0.000000276 0.000000832 0.000000375 27 6 -0.000000874 -0.000000534 -0.000000345 28 6 -0.000000849 -0.000000368 -0.000000327 29 6 0.000000173 0.000001166 0.000000458 30 6 0.000001342 0.000002602 0.000001121 31 6 0.000001309 0.000002482 0.000001060 32 1 0.000005576 -0.000005634 -0.000001114 33 1 0.000005779 0.000000856 0.000001188 34 1 -0.000001133 -0.000001028 -0.000000498 35 1 -0.000000036 0.000004093 0.000001448 36 1 -0.000000074 0.000003898 0.000001376 37 1 -0.000000080 0.000000994 0.000000347 38 1 -0.000000961 -0.000001836 -0.000000790 39 1 -0.000003894 -0.000005095 -0.000002446 40 1 -0.000003050 -0.000002207 -0.000001270 41 1 -0.000001801 -0.000001737 -0.000000903 42 1 0.000000135 0.000001265 0.000000465 43 1 0.000002271 0.000003796 0.000001718 44 1 0.000003424 0.000001984 0.000001268 45 1 0.000002608 0.000000019 0.000000418 46 1 -0.000004174 0.000001580 -0.000000081 47 1 -0.000004134 0.000004368 0.000000885 48 1 -0.000003444 0.000003128 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000033 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 37 DE= 5.41D-11 DEPred=-2.88D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00254 0.00268 0.00324 0.00684 Eigenvalues --- 0.00837 0.01129 0.01378 0.01607 0.01693 Eigenvalues --- 0.01827 0.01878 0.01933 0.02108 0.02124 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02244 Eigenvalues --- 0.02250 0.02257 0.02268 0.02273 0.02282 Eigenvalues --- 0.02296 0.02311 0.02315 0.02340 0.02514 Eigenvalues --- 0.02581 0.02782 0.03682 0.03918 0.04656 Eigenvalues --- 0.04793 0.04985 0.05426 0.05449 0.05606 Eigenvalues --- 0.05699 0.05902 0.05985 0.06532 0.06890 Eigenvalues --- 0.07476 0.08193 0.08471 0.09588 0.12914 Eigenvalues --- 0.15142 0.15432 0.15779 0.15893 0.15983 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16068 0.16099 0.16561 0.17144 Eigenvalues --- 0.19210 0.19774 0.20663 0.22018 0.22068 Eigenvalues --- 0.22723 0.22874 0.23091 0.23736 0.23934 Eigenvalues --- 0.24313 0.24461 0.24682 0.24989 0.25020 Eigenvalues --- 0.25140 0.25591 0.25782 0.26275 0.27025 Eigenvalues --- 0.29393 0.29913 0.30395 0.31378 0.32687 Eigenvalues --- 0.33304 0.34053 0.34705 0.34961 0.35021 Eigenvalues --- 0.35096 0.35161 0.35347 0.35831 0.35936 Eigenvalues --- 0.35952 0.35993 0.36033 0.36064 0.36207 Eigenvalues --- 0.36366 0.36480 0.36530 0.36764 0.38225 Eigenvalues --- 0.39182 0.40831 0.41646 0.42437 0.42752 Eigenvalues --- 0.43034 0.43725 0.46131 0.46304 0.46732 Eigenvalues --- 0.47025 0.47348 0.47599 0.47954 0.48400 Eigenvalues --- 0.48850 0.49264 0.50190 0.52150 0.52662 Eigenvalues --- 0.53351 0.53686 0.54571 0.55634 0.60180 Eigenvalues --- 0.63615 0.67259 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.49652285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86215165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 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1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.489781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902078 8.102035 6.705065 2 9 0 -1.702562 11.028480 3.033281 3 9 0 2.318820 9.176354 -0.076746 4 8 0 1.178282 8.316393 4.488227 5 7 0 1.080221 11.285390 4.982136 6 7 0 2.363796 11.070259 5.335493 7 7 0 2.163373 13.021380 4.213836 8 7 0 -0.479515 7.325996 6.511642 9 7 0 3.574666 4.013496 12.030613 10 6 0 2.969209 12.138464 4.854020 11 6 0 0.981884 12.445084 4.312211 12 6 0 0.046750 10.313274 5.239722 13 6 0 0.063703 9.133613 4.237820 14 6 0 -1.257058 8.317695 4.394705 15 6 0 -1.259701 7.087768 3.486262 16 6 0 -1.426516 7.894093 5.823189 17 6 0 -2.170230 7.374747 8.071364 18 6 0 -0.876682 7.028118 7.795300 19 6 0 2.819464 4.524379 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207159 6.275931 10.079599 22 6 0 0.688100 5.664663 10.935347 23 6 0 1.889302 5.153242 10.433619 24 6 0 2.179071 5.260924 9.070853 25 6 0 1.273974 5.871920 8.223267 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220307 9.175148 1.993047 28 6 0 1.315258 9.632000 0.691714 29 6 0 0.419266 10.535676 0.152277 30 6 0 -0.609692 11.000313 0.959598 31 6 0 -0.701804 10.541722 2.258282 32 1 0 4.029117 12.288346 4.975997 33 1 0 0.044333 12.819367 3.936187 34 1 0 0.998553 7.859065 5.327143 35 1 0 -2.084891 8.972563 4.124029 36 1 0 -2.727227 7.231631 8.980899 37 1 0 -1.123492 6.681929 10.483711 38 1 0 0.467921 5.586079 11.989909 39 1 0 3.106892 4.864936 8.684404 40 1 0 1.491747 5.950173 7.168690 41 1 0 1.938766 8.470453 2.379783 42 1 0 0.529064 10.867682 -0.869144 43 1 0 -1.335770 11.712388 0.596534 44 1 0 -0.907770 10.831035 5.207141 45 1 0 0.197777 9.919852 6.242131 46 1 0 -0.407934 6.452244 3.720849 47 1 0 -2.174138 6.514489 3.626853 48 1 0 -1.195199 7.385566 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381537 3.407039 5.619114 3.011396 0.000000 6 N 6.198025 4.673028 5.734216 3.115620 1.348595 7 N 7.487655 4.506752 5.763461 4.814832 2.185673 8 N 2.551168 5.225249 7.393332 2.797031 4.522053 9 N 9.328763 12.570247 13.221966 9.008061 10.429943 10 C 7.361463 5.135426 5.788744 4.236680 2.076638 11 C 6.298650 3.293733 5.633377 4.137106 1.342893 12 C 3.966408 2.905167 5.892345 2.415087 1.442020 13 C 3.993408 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753243 3.991307 5.464706 2.908128 5.033180 16 C 1.731539 4.205256 7.104996 2.957268 4.300232 17 C 1.712111 6.241054 9.475708 4.993806 5.949948 18 C 2.538531 6.273898 8.763290 4.101130 5.465138 19 C 8.172123 11.460038 12.314809 7.979497 9.425310 20 C 3.975686 7.546534 9.492252 4.775288 6.240487 21 C 4.688787 8.629806 10.860219 6.111168 7.261966 22 C 6.060152 9.845225 11.672935 6.988370 8.196771 23 C 6.749432 10.108656 11.262224 6.771910 8.244788 24 C 6.283863 9.207825 9.951315 5.598029 7.363373 25 C 4.971697 7.898470 8.994509 4.464877 6.312537 26 C 5.203104 2.364142 3.615168 2.348881 2.871530 27 C 6.352067 3.613875 2.343239 2.639157 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739055 3.611813 2.347022 4.929684 4.932187 30 C 6.831211 2.344210 3.602363 4.780324 4.372401 31 C 5.528757 1.356124 4.054720 3.668715 3.338867 32 H 8.279876 6.181711 6.175745 4.913410 3.114795 33 H 6.212990 2.659729 5.877794 4.676255 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130229 10.549193 6.050935 6.849797 37 H 4.411149 8.645041 11.383976 6.626875 7.504367 38 H 6.753999 10.702893 12.724781 8.014641 9.053504 39 H 7.106638 9.646518 9.796281 5.765413 7.683515 40 H 4.914383 7.286591 7.974247 3.589169 5.780563 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892006 43 H 7.266506 2.557343 4.498979 5.744433 5.025221 44 H 3.697091 2.323003 6.408457 3.345426 2.051628 45 H 3.623240 3.890638 6.706699 2.570730 2.056936 46 H 4.224702 4.805283 5.410886 2.565150 5.211980 47 H 3.539151 4.577207 6.402252 3.902248 5.932043 48 H 4.648309 3.725416 4.679275 3.269542 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685969 0.000000 9 N 9.802487 12.009818 7.607107 0.000000 10 C 1.318864 1.356005 6.148273 10.857493 0.000000 11 C 2.201574 1.318223 5.760056 11.721259 2.082555 12 C 2.439447 3.586974 3.289159 9.912093 3.467110 13 C 3.200924 4.418589 2.955137 9.963437 4.225021 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692945 6.888726 3.133427 10.287283 6.727850 16 C 4.969140 6.462693 1.301349 8.865831 6.186790 17 C 6.457491 8.095993 2.300788 7.744513 7.710910 18 C 5.735003 7.614987 1.376318 6.843999 7.039719 19 C 8.877277 11.092813 6.465357 1.159306 9.986788 20 C 6.213901 8.285744 2.455675 5.377983 7.509303 21 C 7.218167 9.248118 3.729227 4.819468 8.471439 22 C 7.961583 10.073552 4.867496 3.501175 9.170392 23 C 7.824777 10.033366 5.070904 2.586476 9.005079 24 C 6.909082 9.155083 4.228731 3.501991 8.105957 25 C 6.045634 8.245081 2.849337 4.821079 7.314042 26 C 3.629062 4.166224 4.411392 11.314358 4.264329 27 C 4.008860 4.540350 5.169764 11.529891 4.474938 28 C 4.973198 4.961102 6.512328 12.854693 5.132514 29 C 5.561718 5.071183 7.179929 13.913671 5.583684 30 C 5.291028 4.729130 6.659034 13.743792 5.410217 31 C 4.375669 4.264052 5.336794 12.506173 4.771140 32 H 2.094341 2.144582 6.878291 10.883348 1.077380 33 H 3.224491 2.146679 6.089705 12.471020 3.140215 34 H 3.489374 5.407935 1.967711 8.146242 4.735038 35 H 5.065451 5.869305 3.314983 10.914990 6.008306 36 H 7.344561 8.953439 3.340411 7.705258 8.576568 37 H 7.610701 9.502814 4.075152 5.620154 8.844060 38 H 8.829034 10.891537 5.825492 3.482319 10.005554 39 H 7.090376 9.348999 4.862101 3.484376 8.221618 40 H 5.507846 7.693128 2.492083 5.632723 6.770194 41 H 3.959276 4.911735 4.922411 10.755424 4.542903 42 H 6.473392 5.757263 8.248441 14.921772 6.350103 43 H 6.046226 5.200225 7.413643 14.632959 6.069644 44 H 3.282812 3.900794 3.764362 10.636298 4.106706 45 H 2.614779 4.194881 2.694337 8.932802 3.811814 46 H 5.622777 7.071648 2.925250 9.532091 6.709863 47 H 6.653371 7.842078 3.442717 10.484603 7.719395 48 H 5.883874 6.795912 4.133248 11.228450 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055166 4.644150 4.772853 3.903954 4.683437 18 C 6.702962 4.263327 4.239469 3.656740 4.326439 19 C 10.730698 8.837620 8.883706 8.882139 9.192041 20 C 7.543897 5.242757 5.251221 4.913002 5.438439 21 C 8.528483 6.307853 6.508924 6.130996 6.725996 22 C 9.482951 7.379774 7.568379 7.321354 7.829944 23 C 9.563787 7.549669 7.587101 7.508784 7.869205 24 C 8.700004 6.689588 6.544517 6.558749 6.808096 25 C 7.654290 5.489376 5.290292 5.200560 5.507905 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555351 3.568933 28 C 4.597017 4.770495 3.793368 4.696418 4.573076 29 C 4.611662 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702610 31 C 3.267448 3.082451 2.547026 3.133513 3.707961 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698126 4.708386 5.895266 34 H 4.697013 2.633765 1.919647 2.483458 3.013877 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920495 5.584610 5.822682 4.937015 5.689057 37 H 8.702527 6.485025 6.814055 6.306312 7.010532 38 H 10.308111 8.251593 8.534828 8.253751 8.806348 39 H 9.005019 7.135453 6.874206 7.026174 7.143444 40 H 7.113599 4.984534 4.556709 4.566846 4.735490 41 H 4.521901 3.892939 2.721754 3.781076 3.655996 42 H 5.435042 6.152906 5.413376 6.115617 6.037962 43 H 4.440115 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664382 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180245 4.173879 2.771180 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520973 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828744 7.189098 6.532476 10.539380 7.366115 28 C 6.072041 8.467765 7.876912 11.882608 8.742269 29 C 6.522586 8.911167 8.508716 12.903269 9.519753 30 C 5.828407 8.133709 7.910527 12.685548 9.047989 31 C 4.499301 6.780702 6.560074 11.429123 7.715333 32 H 7.056283 8.494507 7.725629 10.095566 8.029961 33 H 5.475628 7.186645 7.019943 11.443309 8.012809 34 H 2.475530 4.219775 3.209171 7.091235 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825104 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667692 3.397125 40 H 3.755722 4.031663 2.676577 4.580872 2.144142 41 H 4.849161 7.104824 6.271755 9.807053 6.924384 42 H 7.579832 9.970931 9.580760 13.925779 10.588270 43 H 6.473449 8.682427 8.600894 13.557678 9.809165 44 H 3.045364 4.662993 4.600186 9.537682 5.744840 45 H 2.630122 3.928245 3.453828 7.855853 4.313802 46 H 2.745227 4.783689 4.141558 8.473369 5.015239 47 H 2.699285 4.527001 4.395811 9.380737 5.560388 48 H 3.427759 5.713916 5.375401 10.150873 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015883 9.054916 9.002525 7.889275 6.678351 27 C 8.708355 9.621408 9.373716 8.144674 7.051939 28 C 10.085302 11.002959 10.737482 9.490123 8.418087 29 C 10.820793 11.835271 11.697761 10.510039 9.360664 30 C 10.278922 11.387229 11.410096 10.320379 9.088977 31 C 8.922703 10.050323 10.128460 9.088310 7.828908 32 H 8.952201 9.515746 9.234401 8.341173 7.701045 33 H 8.978937 10.029580 10.217143 9.383600 8.255791 34 H 5.152270 6.030235 5.847308 4.707368 3.523086 35 H 6.801950 8.063854 8.378088 7.511904 6.140010 36 H 2.910541 4.235530 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289034 9.090341 8.710374 7.424907 6.429668 42 H 11.895427 12.901268 12.738035 11.530906 10.401176 43 H 10.988964 12.147513 12.255274 11.215595 9.954340 44 H 6.706763 7.877217 8.208351 7.448690 6.200794 45 H 5.307381 6.354001 6.568897 5.799379 4.633450 46 H 6.364361 7.339656 7.212904 6.060889 4.841214 47 H 6.750100 7.894853 8.043421 7.082301 5.781816 48 H 7.781496 8.868922 8.852976 7.736359 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146351 5.145814 5.725057 6.274644 6.269693 33 H 3.384837 4.294070 4.722410 4.435515 3.549196 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235099 8.257746 9.529640 9.937892 9.111981 37 H 8.324844 9.154284 10.513497 11.134182 10.470013 38 H 10.034903 10.648228 12.030655 12.830839 12.334624 39 H 8.106715 8.179938 9.477233 10.591403 10.541749 40 H 5.850882 6.104213 7.452396 8.450272 8.274828 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452023 46 H 3.360022 3.612572 4.717616 5.485744 5.324485 47 H 3.996331 4.612016 5.523568 5.913406 5.448335 48 H 2.664196 3.039436 3.796021 4.215347 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728725 0.000000 33 H 2.925705 4.152312 0.000000 34 H 4.416534 5.378304 5.239264 0.000000 35 H 2.802891 7.007236 4.400770 3.492133 0.000000 36 H 7.762256 9.341188 8.022061 5.255953 5.199291 37 H 9.095796 9.397670 9.049974 5.699028 6.827654 38 H 10.983224 10.334286 10.833389 7.059780 8.936286 39 H 9.382276 8.349239 9.756936 4.968007 8.038920 40 H 7.071498 7.170675 7.728512 2.697851 5.585440 41 H 3.358203 5.068155 4.992426 3.153527 4.414105 42 H 3.376697 6.959479 5.209150 6.904069 5.946092 43 H 2.129267 6.949348 3.779334 6.532674 4.528911 44 H 2.970167 5.152673 2.544659 3.532857 2.452073 45 H 4.131225 4.678891 3.707844 2.392758 3.254887 46 H 4.353078 7.437936 6.386796 2.556859 3.053972 47 H 4.501040 8.581258 6.690948 3.842505 2.509437 48 H 3.199725 7.599711 5.770392 3.655824 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845898 10.140884 7.356121 5.430034 42 H 10.993073 12.212240 13.901594 11.573610 9.471823 43 H 9.607857 11.095353 13.061162 11.490800 9.186468 44 H 5.523349 6.715937 8.683780 7.987691 5.781710 45 H 4.825250 5.497354 7.203577 6.322960 4.276824 46 H 5.801266 6.804490 8.360306 6.285731 3.968433 47 H 5.430102 6.938905 8.819475 7.495941 5.128526 48 H 6.718456 8.073489 9.858031 7.989892 5.623930 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373222 6.437553 6.188000 4.651097 4.329902 47 H 4.721966 6.817006 6.074854 4.767973 4.905320 48 H 3.317001 5.104606 4.705760 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768250534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369778528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000010 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3266. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1099 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3381 1021. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000004768 0.000001655 2 9 0.000002537 0.000003770 0.000001749 3 9 -0.000002079 -0.000001698 -0.000000922 4 8 -0.000000927 -0.000001023 -0.000000430 5 7 0.000004049 -0.000001012 0.000000256 6 7 0.000003959 -0.000003201 -0.000000502 7 7 0.000006160 -0.000002566 -0.000000011 8 7 -0.000001260 0.000000990 0.000000267 9 7 -0.000003319 -0.000006697 -0.000002871 10 6 0.000005268 -0.000004001 -0.000000478 11 6 0.000005481 -0.000000554 0.000000655 12 6 0.000002630 0.000000469 0.000000579 13 6 0.000000417 0.000000753 0.000000299 14 6 -0.000000919 0.000002744 0.000000871 15 6 -0.000003308 0.000002942 0.000000500 16 6 -0.000000933 0.000002624 0.000000722 17 6 -0.000000227 0.000003233 0.000001118 18 6 -0.000001029 0.000001242 0.000000310 19 6 -0.000003083 -0.000005254 -0.000002453 20 6 -0.000001535 -0.000000345 -0.000000384 21 6 -0.000000897 -0.000000327 -0.000000296 22 6 -0.000001339 -0.000001892 -0.000000915 23 6 -0.000002504 -0.000003639 -0.000001690 24 6 -0.000003122 -0.000003777 -0.000001813 25 6 -0.000002579 -0.000002142 -0.000001122 26 6 0.000000201 0.000000887 0.000000285 27 6 -0.000000936 -0.000000483 -0.000000329 28 6 -0.000000890 -0.000000353 -0.000000298 29 6 0.000000153 0.000001179 0.000000470 30 6 0.000001369 0.000002563 0.000001137 31 6 0.000001444 0.000002352 0.000001068 32 1 0.000005592 -0.000005615 -0.000001098 33 1 0.000005874 0.000000764 0.000001218 34 1 -0.000001102 -0.000000977 -0.000000570 35 1 -0.000000036 0.000004104 0.000001458 36 1 -0.000000058 0.000003886 0.000001388 37 1 -0.000000085 0.000001055 0.000000361 38 1 -0.000000939 -0.000001815 -0.000000820 39 1 -0.000003917 -0.000005119 -0.000002438 40 1 -0.000003069 -0.000002242 -0.000001273 41 1 -0.000001794 -0.000001730 -0.000000901 42 1 0.000000138 0.000001263 0.000000474 43 1 0.000002258 0.000003805 0.000001711 44 1 0.000003453 0.000001961 0.000001276 45 1 0.000002625 0.000000031 0.000000415 46 1 -0.000004209 0.000001584 -0.000000092 47 1 -0.000004154 0.000004360 0.000000881 48 1 -0.000003438 0.000003130 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 38 DE= -3.68D-11 DEPred=-1.49D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00241 0.00271 0.00312 0.00677 Eigenvalues --- 0.00833 0.01133 0.01386 0.01616 0.01693 Eigenvalues --- 0.01830 0.01882 0.01933 0.02109 0.02124 Eigenvalues --- 0.02183 0.02192 0.02227 0.02241 0.02244 Eigenvalues --- 0.02249 0.02257 0.02266 0.02274 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02340 0.02515 Eigenvalues --- 0.02586 0.02785 0.03683 0.03929 0.04660 Eigenvalues --- 0.04763 0.04987 0.05424 0.05448 0.05607 Eigenvalues --- 0.05698 0.05910 0.05975 0.06533 0.06897 Eigenvalues --- 0.07494 0.08233 0.08452 0.09590 0.12917 Eigenvalues --- 0.15130 0.15422 0.15764 0.15896 0.15982 Eigenvalues --- 0.15991 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16066 0.16096 0.16552 0.17148 Eigenvalues --- 0.19217 0.19824 0.20632 0.22020 0.22066 Eigenvalues --- 0.22737 0.22861 0.23094 0.23737 0.23938 Eigenvalues --- 0.24332 0.24462 0.24690 0.24989 0.25020 Eigenvalues --- 0.25149 0.25576 0.25778 0.26301 0.26992 Eigenvalues --- 0.29388 0.29908 0.30403 0.31399 0.32672 Eigenvalues --- 0.33299 0.34043 0.34710 0.34962 0.35021 Eigenvalues --- 0.35092 0.35151 0.35351 0.35832 0.35937 Eigenvalues --- 0.35952 0.35993 0.36033 0.36064 0.36204 Eigenvalues --- 0.36366 0.36480 0.36532 0.36781 0.38303 Eigenvalues --- 0.39198 0.40826 0.41652 0.42447 0.42751 Eigenvalues --- 0.43031 0.43719 0.46134 0.46326 0.46706 Eigenvalues --- 0.47036 0.47348 0.47596 0.47947 0.48398 Eigenvalues --- 0.48848 0.49244 0.50147 0.52163 0.52658 Eigenvalues --- 0.53355 0.53687 0.54568 0.55653 0.60195 Eigenvalues --- 0.63608 0.67454 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.69923401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06172975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 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0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.298755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102062 6.705072 2 9 0 -1.702572 11.028465 3.033270 3 9 0 2.318841 9.176369 -0.076735 4 8 0 1.178288 8.316404 4.488234 5 7 0 1.080202 11.285401 4.982139 6 7 0 2.363776 11.070283 5.335509 7 7 0 2.163347 13.021397 4.213840 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574654 4.013457 12.030599 10 6 0 2.969184 12.138491 4.854038 11 6 0 0.981862 12.445091 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259681 7.087758 3.486263 16 6 0 -1.426512 7.894091 5.823187 17 6 0 -2.170216 7.374775 8.071372 18 6 0 -0.876676 7.028124 7.795301 19 6 0 2.819456 4.524349 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207129 6.275980 10.079606 22 6 0 0.688126 5.664702 10.935352 23 6 0 1.889298 5.153222 10.433612 24 6 0 2.179041 5.260856 9.070836 25 6 0 1.273948 5.871862 8.223253 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993052 28 6 0 1.315272 9.632007 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000303 0.959592 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029089 12.288383 4.976024 33 1 0 0.044311 12.819362 3.936171 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084889 8.972549 4.124019 36 1 0 -2.727208 7.231671 8.980912 37 1 0 -1.123438 6.682026 10.483727 38 1 0 0.467967 5.586157 11.989921 39 1 0 3.106838 4.864823 8.684378 40 1 0 1.491700 5.950079 7.168668 41 1 0 1.938782 8.470469 2.379793 42 1 0 0.529074 10.867679 -0.869145 43 1 0 -1.335775 11.712371 0.596524 44 1 0 -0.907787 10.831031 5.207133 45 1 0 0.197762 9.919859 6.242131 46 1 0 -0.407913 6.452239 3.720860 47 1 0 -2.174117 6.514474 3.626849 48 1 0 -1.195173 7.385552 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381504 3.407043 5.619114 3.011395 0.000000 6 N 6.197993 4.673033 5.734223 3.115623 1.348595 7 N 7.487622 4.506756 5.763458 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522061 9 N 9.328762 12.570258 13.221960 9.008062 10.429968 10 C 7.361429 5.135432 5.788750 4.236681 2.076638 11 C 6.298618 3.293735 5.633371 4.137103 1.342893 12 C 3.966378 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753261 3.991306 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475707 4.993798 5.949922 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460048 12.314804 7.979498 9.425332 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629793 10.860204 6.111150 7.261934 22 C 6.060153 9.845216 11.672921 6.988355 8.196751 23 C 6.749431 10.108663 11.262219 6.771910 8.244805 24 C 6.283861 9.207846 9.951323 5.598045 7.363425 25 C 4.971694 7.898490 8.994518 4.464896 6.312587 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739050 3.611813 2.347022 4.929685 4.932189 30 C 6.831202 2.344210 3.602362 4.780325 4.372403 31 C 5.528746 1.356124 4.054720 3.668715 3.338870 32 H 8.279842 6.181717 6.175755 4.913412 3.114795 33 H 6.212959 2.659727 5.877781 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549191 6.050925 6.849765 37 H 4.411150 8.645013 11.383953 6.626844 7.504303 38 H 6.754001 10.702877 12.724761 8.014619 9.053465 39 H 7.106636 9.646550 9.796298 5.765444 7.683596 40 H 4.914378 7.286625 7.974269 3.589213 5.780649 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266496 2.557342 4.498978 5.744434 5.025224 44 H 3.697057 2.323004 6.408455 3.345426 2.051628 45 H 3.623206 3.890638 6.706699 2.570730 2.056936 46 H 4.224717 4.805285 5.410896 2.565153 5.211983 47 H 3.539180 4.577205 6.402257 3.902250 5.932043 48 H 4.648325 3.725418 4.679277 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802512 12.009849 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857522 0.000000 11 C 2.201574 1.318223 5.760064 11.721288 2.082555 12 C 2.439447 3.586973 3.289167 9.912112 3.467110 13 C 3.200927 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715820 15 C 5.692948 6.888727 3.133417 10.287264 6.727854 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457462 8.095966 2.300788 7.744512 7.710880 18 C 5.734993 7.614980 1.376318 6.843998 7.039710 19 C 8.877298 11.092840 6.465356 1.159306 9.986813 20 C 6.213900 8.285746 2.455675 5.377982 7.509303 21 C 7.218127 9.248082 3.729223 4.819468 8.471397 22 C 7.961554 10.073527 4.867494 3.501175 9.170363 23 C 7.824793 10.033386 5.070903 2.586476 9.005097 24 C 6.909141 9.155143 4.228731 3.501991 8.106020 25 C 6.045690 8.245136 2.849339 4.821079 7.314101 26 C 3.629068 4.166224 4.411394 11.314361 4.264334 27 C 4.008867 4.540348 5.169765 11.529890 4.474943 28 C 4.973206 4.961101 6.512329 12.854691 5.132521 29 C 5.561726 5.071184 7.179930 13.913673 5.583692 30 C 5.291036 4.729133 6.659036 13.743797 5.410225 31 C 4.375676 4.264054 5.336796 12.506180 4.771147 32 H 2.094341 2.144582 6.878298 10.883378 1.077380 33 H 3.224491 2.146679 6.089712 12.471048 3.140215 34 H 3.489380 5.407937 1.967712 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344523 8.953403 3.340411 7.705255 8.576529 37 H 7.610625 9.502740 4.075146 5.620155 8.843979 38 H 8.828982 10.891490 5.825489 3.482319 10.005498 39 H 7.090473 9.349095 4.862103 3.484375 8.221721 40 H 5.507947 7.693222 2.492086 5.632723 6.770297 41 H 3.959282 4.911731 4.922411 10.755421 4.542906 42 H 6.473400 5.757263 8.248441 14.921773 6.350112 43 H 6.046234 5.200229 7.413645 14.632965 6.069652 44 H 3.282811 3.900794 3.764371 10.636319 4.106706 45 H 2.614776 4.194881 2.694348 8.932824 3.811812 46 H 5.622783 7.071651 2.925236 9.532065 6.709869 47 H 6.653374 7.842078 3.442708 10.484582 7.719398 48 H 5.883878 6.795912 4.133238 11.228429 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326437 19 C 10.730723 8.837637 8.883711 8.882136 9.192023 20 C 7.543901 5.242760 5.251221 4.913000 5.438431 21 C 8.528454 6.307830 6.508909 6.130991 6.725996 22 C 9.482932 7.379759 7.568368 7.321349 7.829940 23 C 9.563806 7.549683 7.587104 7.508781 7.869190 24 C 8.700058 6.689628 6.544536 6.558749 6.808071 25 C 7.654340 5.489416 5.290312 5.200561 5.507881 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406300 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920464 5.584584 5.822671 4.937015 5.689070 37 H 8.702463 6.484975 6.814026 6.306304 7.010541 38 H 10.308072 8.251564 8.534809 8.253746 8.806349 39 H 9.005102 7.135513 6.874237 7.026175 7.143412 40 H 7.113683 4.984603 4.556748 4.566848 4.735453 41 H 4.521895 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520974 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261831 6.736604 27 C 4.828745 7.189094 6.532474 10.539379 7.366113 28 C 6.072041 8.467762 7.876909 11.882606 8.742267 29 C 6.522585 8.911163 8.508714 12.903270 9.519752 30 C 5.828406 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715332 32 H 7.056279 8.494475 7.725618 10.095592 8.029960 33 H 5.475623 7.186623 7.019939 11.443334 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271753 9.807050 6.924382 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682419 8.600891 13.557683 9.809165 44 H 3.045360 4.662971 4.600182 9.537700 5.744845 45 H 2.630117 3.928218 3.453821 7.855873 4.313806 46 H 2.745225 4.783696 4.141552 8.473345 5.015225 47 H 2.699288 4.527020 4.395813 9.380719 5.560383 48 H 3.427760 5.713925 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054904 9.002527 7.889291 6.678367 27 C 8.708340 9.621395 9.373715 8.144686 7.051952 28 C 10.085288 11.002946 10.737480 9.490134 8.418099 29 C 10.820779 11.835259 11.697761 10.510051 9.360677 30 C 10.278908 11.387219 11.410099 10.320395 9.088992 31 C 8.922690 10.050313 10.128463 9.088327 7.828925 32 H 8.952155 9.515712 9.234418 8.341240 7.701106 33 H 8.978913 10.029566 10.217163 9.383649 8.255836 34 H 5.152254 6.030222 5.847308 4.707384 3.523105 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710371 7.424916 6.429680 42 H 11.895413 12.901256 12.738035 11.530918 10.401188 43 H 10.988951 12.147504 12.255278 11.215611 9.954356 44 H 6.706743 7.877206 8.208366 7.448728 6.200831 45 H 5.307354 6.353986 6.568914 5.799426 4.633497 46 H 6.364357 7.339647 7.212882 6.060855 4.841182 47 H 6.750110 7.894856 8.043405 7.082269 5.781784 48 H 7.781494 8.868916 8.852959 7.736334 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145823 5.725068 6.274655 6.269703 33 H 3.384828 4.294059 4.722397 4.435503 3.549186 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111972 37 H 8.324816 9.154259 10.513472 11.134156 10.469986 38 H 10.034884 10.648208 12.030635 12.830820 12.334606 39 H 8.106743 8.179961 9.477254 10.591427 10.541776 40 H 5.850914 6.104242 7.452422 8.450298 8.274856 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996332 4.612019 5.523570 5.913407 5.448334 48 H 2.664197 3.039437 3.796024 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762246 9.341146 8.022034 5.255944 5.199292 37 H 9.095768 9.397583 9.049919 5.699001 6.827647 38 H 10.983207 10.334223 10.833358 7.059760 8.936282 39 H 9.382305 8.349352 9.757010 4.968035 8.038925 40 H 7.071529 7.170783 7.728585 2.697896 5.585445 41 H 3.358203 5.068162 4.992415 3.153527 4.414107 42 H 3.376697 6.959491 5.209139 6.904070 5.946092 43 H 2.129267 6.949359 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452072 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353083 7.437944 6.386793 2.556854 3.053973 47 H 4.501038 8.581262 6.690943 3.842502 2.509436 48 H 3.199727 7.599715 5.770387 3.655817 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687323 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285359 4.942160 2.466542 0.000000 41 H 8.178072 8.845873 10.140864 7.356142 5.430062 42 H 10.993068 12.212215 13.901575 11.573632 9.471847 43 H 9.607847 11.095326 13.061145 11.490828 9.186496 44 H 5.523322 6.715891 8.683756 7.987746 5.781769 45 H 4.825218 5.497297 7.203546 6.323028 4.276903 46 H 5.801276 6.804495 8.360302 6.285689 3.968385 47 H 5.430126 6.938931 8.819487 7.495895 5.128473 48 H 6.718468 8.073494 9.858028 7.989859 5.623897 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373232 6.437561 6.188004 4.651097 4.329901 47 H 4.721971 6.817008 6.074852 4.767971 4.905318 48 H 3.317001 5.104610 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770054566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371582511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000009 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3381 1021. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000004688 0.000001732 2 9 0.000002562 0.000003753 0.000001734 3 9 -0.000002068 -0.000001713 -0.000000926 4 8 -0.000000789 -0.000001000 -0.000000574 5 7 0.000004067 -0.000001207 0.000000328 6 7 0.000003775 -0.000003065 -0.000000503 7 7 0.000006417 -0.000002516 0.000000166 8 7 -0.000001244 0.000001034 0.000000053 9 7 -0.000003392 -0.000006642 -0.000002927 10 6 0.000005278 -0.000003894 -0.000000678 11 6 0.000005471 -0.000000787 0.000000654 12 6 0.000002697 0.000000603 0.000000586 13 6 0.000000164 0.000000606 0.000000299 14 6 -0.000000871 0.000002820 0.000000836 15 6 -0.000003365 0.000002986 0.000000495 16 6 -0.000000769 0.000002634 0.000000866 17 6 -0.000000456 0.000003244 0.000001130 18 6 -0.000001033 0.000001373 0.000000288 19 6 -0.000002957 -0.000005315 -0.000002367 20 6 -0.000001502 -0.000000426 -0.000000372 21 6 -0.000000973 -0.000000292 -0.000000195 22 6 -0.000001471 -0.000001907 -0.000000892 23 6 -0.000002420 -0.000003695 -0.000001682 24 6 -0.000003033 -0.000003748 -0.000001820 25 6 -0.000002575 -0.000002123 -0.000001231 26 6 0.000000253 0.000000840 0.000000368 27 6 -0.000000896 -0.000000532 -0.000000304 28 6 -0.000000859 -0.000000360 -0.000000309 29 6 0.000000178 0.000001166 0.000000438 30 6 0.000001321 0.000002604 0.000001164 31 6 0.000001337 0.000002466 0.000001069 32 1 0.000005570 -0.000005635 -0.000001116 33 1 0.000005793 0.000000858 0.000001198 34 1 -0.000001137 -0.000001053 -0.000000486 35 1 -0.000000027 0.000004079 0.000001451 36 1 -0.000000074 0.000003899 0.000001372 37 1 -0.000000069 0.000000985 0.000000350 38 1 -0.000000962 -0.000001833 -0.000000788 39 1 -0.000003892 -0.000005095 -0.000002451 40 1 -0.000003041 -0.000002207 -0.000001280 41 1 -0.000001803 -0.000001740 -0.000000906 42 1 0.000000136 0.000001267 0.000000458 43 1 0.000002272 0.000003797 0.000001715 44 1 0.000003424 0.000001989 0.000001274 45 1 0.000002618 0.000000023 0.000000419 46 1 -0.000004158 0.000001573 -0.000000073 47 1 -0.000004124 0.000004372 0.000000882 48 1 -0.000003444 0.000003124 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 39 DE= 7.73D-12 DEPred=-1.30D-11 R=-5.95D-01 Trust test=-5.95D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00258 0.00269 0.00327 0.00684 Eigenvalues --- 0.00840 0.01131 0.01379 0.01605 0.01693 Eigenvalues --- 0.01829 0.01879 0.01933 0.02108 0.02124 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02244 Eigenvalues --- 0.02250 0.02257 0.02269 0.02273 0.02282 Eigenvalues --- 0.02296 0.02310 0.02315 0.02340 0.02513 Eigenvalues --- 0.02584 0.02781 0.03685 0.03927 0.04657 Eigenvalues --- 0.04803 0.04985 0.05426 0.05450 0.05607 Eigenvalues --- 0.05699 0.05898 0.05992 0.06532 0.06893 Eigenvalues --- 0.07483 0.08201 0.08468 0.09594 0.12913 Eigenvalues --- 0.15162 0.15406 0.15784 0.15894 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16069 0.16101 0.16572 0.17153 Eigenvalues --- 0.19214 0.19782 0.20706 0.22023 0.22066 Eigenvalues --- 0.22725 0.22877 0.23100 0.23741 0.23938 Eigenvalues --- 0.24333 0.24465 0.24681 0.24989 0.25019 Eigenvalues --- 0.25155 0.25598 0.25785 0.26294 0.27033 Eigenvalues --- 0.29416 0.29921 0.30405 0.31413 0.32698 Eigenvalues --- 0.33308 0.34051 0.34712 0.34962 0.35021 Eigenvalues --- 0.35094 0.35160 0.35352 0.35832 0.35937 Eigenvalues --- 0.35952 0.35993 0.36033 0.36067 0.36207 Eigenvalues --- 0.36368 0.36484 0.36533 0.36772 0.38253 Eigenvalues --- 0.39213 0.40850 0.41683 0.42470 0.42746 Eigenvalues --- 0.43035 0.43727 0.46133 0.46312 0.46724 Eigenvalues --- 0.47015 0.47348 0.47599 0.47963 0.48406 Eigenvalues --- 0.48849 0.49279 0.50202 0.52124 0.52670 Eigenvalues --- 0.53361 0.53689 0.54585 0.55645 0.60181 Eigenvalues --- 0.63600 0.67325 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.16415729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78530055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 0.00000 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0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.848342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102025 6.705061 2 9 0 -1.702559 11.028485 3.033286 3 9 0 2.318814 9.176351 -0.076749 4 8 0 1.178280 8.316388 4.488223 5 7 0 1.080227 11.285385 4.982135 6 7 0 2.363803 11.070250 5.335487 7 7 0 2.163381 13.021375 4.213836 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574670 4.013511 12.030618 10 6 0 2.969217 12.138455 4.854015 11 6 0 0.981891 12.445081 4.312214 12 6 0 0.046754 10.313272 5.239723 13 6 0 0.063703 9.133611 4.237819 14 6 0 -1.257059 8.317697 4.394705 15 6 0 -1.259707 7.087771 3.486260 16 6 0 -1.426517 7.894092 5.823189 17 6 0 -2.170235 7.374737 8.071360 18 6 0 -0.876685 7.028114 7.795299 19 6 0 2.819467 4.524391 11.314616 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207166 6.275921 10.079597 22 6 0 0.688093 5.664656 10.935346 23 6 0 1.889304 5.153249 10.433622 24 6 0 2.179078 5.260942 9.070858 25 6 0 1.273981 5.871934 8.223271 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220304 9.175146 1.993044 28 6 0 1.315254 9.632000 0.691713 29 6 0 0.419264 10.535679 0.152278 30 6 0 -0.609692 11.000317 0.959601 31 6 0 -0.701803 10.541725 2.258285 32 1 0 4.029126 12.288333 4.975988 33 1 0 0.044339 12.819368 3.936195 34 1 0 0.998552 7.859062 5.327141 35 1 0 -2.084892 8.972567 4.124031 36 1 0 -2.727233 7.231616 8.980894 37 1 0 -1.123506 6.681908 10.483707 38 1 0 0.467909 5.586064 11.989907 39 1 0 3.106905 4.864965 8.684412 40 1 0 1.491758 5.950195 7.168695 41 1 0 1.938762 8.470449 2.379779 42 1 0 0.529061 10.867686 -0.869143 43 1 0 -1.335769 11.712395 0.596539 44 1 0 -0.907765 10.831035 5.207144 45 1 0 0.197782 9.919848 6.242131 46 1 0 -0.407939 6.452246 3.720844 47 1 0 -2.174144 6.514492 3.626853 48 1 0 -1.195208 7.385570 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846129 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783234 0.000000 5 N 5.381547 3.407038 5.619113 3.011396 0.000000 6 N 6.198036 4.673026 5.734211 3.115619 1.348595 7 N 7.487666 4.506751 5.763462 4.814833 2.185673 8 N 2.551168 5.225247 7.393332 2.797031 4.522050 9 N 9.328764 12.570243 13.221969 9.008061 10.429933 10 C 7.361474 5.135424 5.788740 4.236680 2.076638 11 C 6.298660 3.293732 5.633379 4.137107 1.342893 12 C 3.966417 2.905166 5.892344 2.415088 1.442020 13 C 3.993412 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065992 5.789478 2.437134 3.822977 15 C 3.753238 3.991307 5.464706 2.908128 5.033179 16 C 1.731539 4.205256 7.104996 2.957268 4.300233 17 C 1.712111 6.241057 9.475709 4.993809 5.949956 18 C 2.538531 6.273899 8.763291 4.101131 5.465139 19 C 8.172123 11.460034 12.314812 7.979497 9.425301 20 C 3.975686 7.546533 9.492254 4.775289 6.240485 21 C 4.688787 8.629807 10.860223 6.111172 7.261971 22 C 6.060152 9.845224 11.672939 6.988373 8.196773 23 C 6.749432 10.108653 11.262226 6.771910 8.244781 24 C 6.283864 9.207819 9.951315 5.598025 7.363358 25 C 4.971697 7.898465 8.994508 4.464873 6.312523 26 C 5.203107 2.364142 3.615168 2.348881 2.871530 27 C 6.352068 3.613875 2.343240 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020334 4.603982 29 C 7.739056 3.611814 2.347022 4.929684 4.932186 30 C 6.831213 2.344210 3.602363 4.780324 4.372399 31 C 5.528760 1.356124 4.054720 3.668715 3.338866 32 H 8.279887 6.181708 6.175739 4.913409 3.114795 33 H 6.212999 2.659730 5.877800 4.676258 2.126067 34 H 4.143990 4.754263 5.716675 0.972230 3.444618 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130232 10.549193 6.050938 6.849807 37 H 4.411149 8.645046 11.383982 6.626882 7.504381 38 H 6.753999 10.702894 12.724787 8.014646 9.053511 39 H 7.106639 9.646510 9.796279 5.765407 7.683493 40 H 4.914384 7.286584 7.974244 3.589159 5.780541 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.892005 43 H 7.266509 2.557343 4.498979 5.744433 5.025219 44 H 3.697101 2.323003 6.408457 3.345427 2.051627 45 H 3.623252 3.890638 6.706699 2.570730 2.056936 46 H 4.224698 4.805282 5.410882 2.565149 5.211979 47 H 3.539141 4.577209 6.402252 3.902247 5.932043 48 H 4.648303 3.725416 4.679276 3.269544 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846362 6.685966 0.000000 9 N 9.802477 12.009806 7.607108 0.000000 10 C 1.318864 1.356005 6.148270 10.857482 0.000000 11 C 2.201574 1.318223 5.760053 11.721248 2.082555 12 C 2.439447 3.586974 3.289155 9.912085 3.467110 13 C 3.200923 4.418589 2.955135 9.963435 4.225020 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692943 6.888726 3.133431 10.287290 6.727849 16 C 4.969141 6.462694 1.301349 8.865831 6.186792 17 C 6.457501 8.096002 2.300788 7.744514 7.710920 18 C 5.735006 7.614988 1.376318 6.843999 7.039722 19 C 8.877268 11.092803 6.465357 1.159306 9.986779 20 C 6.213900 8.285742 2.455675 5.377983 7.509303 21 C 7.218176 9.248124 3.729227 4.819468 8.471447 22 C 7.961588 10.073554 4.867497 3.501175 9.170397 23 C 7.824771 10.033358 5.070904 2.586476 9.005072 24 C 6.909065 9.155066 4.228731 3.501991 8.105940 25 C 6.045618 8.245066 2.849337 4.821079 7.314027 26 C 3.629059 4.166224 4.411392 11.314357 4.264326 27 C 4.008857 4.540351 5.169764 11.529892 4.474935 28 C 4.973194 4.961102 6.512329 12.854694 5.132511 29 C 5.561713 5.071182 7.179929 13.913671 5.583680 30 C 5.291024 4.729128 6.659034 13.743791 5.410213 31 C 4.375666 4.264051 5.336794 12.506171 4.771137 32 H 2.094341 2.144582 6.878288 10.883337 1.077380 33 H 3.224491 2.146678 6.089702 12.471008 3.140215 34 H 3.489371 5.407934 1.967711 8.146242 4.735037 35 H 5.065450 5.869304 3.314982 10.914990 6.008306 36 H 7.344573 8.953449 3.340411 7.705258 8.576581 37 H 7.610719 9.502829 4.075153 5.620154 8.844078 38 H 8.829044 10.891545 5.825493 3.482319 10.005564 39 H 7.090350 9.348974 4.862101 3.484376 8.221590 40 H 5.507820 7.693104 2.492082 5.632723 6.770169 41 H 3.959273 4.911736 4.922411 10.755427 4.542901 42 H 6.473387 5.757261 8.248441 14.921773 6.350099 43 H 6.046222 5.200222 7.413643 14.632956 6.069640 44 H 3.282812 3.900794 3.764358 10.636290 4.106707 45 H 2.614780 4.194881 2.694333 8.932792 3.811815 46 H 5.622774 7.071647 2.925256 9.532101 6.709861 47 H 6.653369 7.842079 3.442719 10.484610 7.719394 48 H 5.883873 6.795913 4.133251 11.228459 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504109 1.499575 2.477744 17 C 7.055173 4.644157 4.772856 3.903954 4.683434 18 C 6.702963 4.263328 4.239470 3.656740 4.326440 19 C 10.730688 8.837613 8.883704 8.882140 9.192047 20 C 7.543894 5.242754 5.251221 4.913002 5.438442 21 C 8.528488 6.307856 6.508927 6.130997 6.725997 22 C 9.482952 7.379774 7.568381 7.321355 7.829947 23 C 9.563779 7.549663 7.587100 7.508785 7.869211 24 C 8.699989 6.689577 6.544513 6.558750 6.808104 25 C 7.654276 5.489364 5.290287 5.200561 5.507913 26 C 3.286694 2.527580 1.516864 2.516092 3.004559 27 C 4.015951 3.635034 2.525562 3.555351 3.568932 28 C 4.597019 4.770495 3.793368 4.696418 4.573075 29 C 4.611663 5.105911 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702610 31 C 3.267448 3.082451 2.547026 3.133513 3.707961 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824839 3.698129 4.708388 5.895268 34 H 4.697013 2.633763 1.919647 2.483459 3.013879 35 H 4.636693 2.754301 2.157624 1.089690 2.154098 36 H 7.920504 5.584618 5.822685 4.937014 5.689053 37 H 8.702539 6.485035 6.814061 6.306313 7.010531 38 H 10.308117 8.251597 8.534831 8.253753 8.806350 39 H 9.004996 7.135436 6.874199 7.026174 7.143455 40 H 7.113578 4.984517 4.556700 4.566846 4.735501 41 H 4.521903 3.892939 2.721754 3.781076 3.655995 42 H 5.435043 6.152905 5.413376 6.115617 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664382 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180244 4.173878 2.771178 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736605 27 C 4.828744 7.189099 6.532477 10.539381 7.366116 28 C 6.072041 8.467766 7.876912 11.882609 8.742270 29 C 6.522586 8.911169 8.508717 12.903269 9.519754 30 C 5.828407 8.133711 7.910528 12.685547 9.047989 31 C 4.499302 6.780705 6.560074 11.429120 7.715332 32 H 7.056284 8.494518 7.725632 10.095557 8.029961 33 H 5.475629 7.186650 7.019942 11.443299 8.012806 34 H 2.475531 4.219778 3.209173 7.091235 3.807386 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825104 2.719388 2.721823 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157444 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849161 7.104825 6.271756 9.807055 6.924386 42 H 7.579832 9.970933 9.580761 13.925780 10.588270 43 H 6.473449 8.682429 8.600895 13.557675 9.809164 44 H 3.045365 4.662999 4.600186 9.537674 5.744837 45 H 2.630124 3.928254 3.453829 7.855845 4.313799 46 H 2.745228 4.783688 4.141561 8.473379 5.015245 47 H 2.699284 4.526994 4.395810 9.380744 5.560390 48 H 3.427759 5.713914 5.375402 10.150881 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015886 9.054918 9.002524 7.889271 6.678347 27 C 8.708358 9.621411 9.373717 8.144672 7.051937 28 C 10.085306 11.002962 10.737483 9.490122 8.418085 29 C 10.820796 11.835274 11.697761 10.510037 9.360662 30 C 10.278924 11.387231 11.410095 10.320376 9.088973 31 C 8.922706 10.050324 10.128458 9.088306 7.828904 32 H 8.952212 9.515753 9.234394 8.341154 7.701029 33 H 8.978939 10.029579 10.217135 9.383586 8.255779 34 H 5.152274 6.030238 5.847308 4.707365 3.523082 35 H 6.801950 8.063854 8.378088 7.511904 6.140009 36 H 2.910539 4.235529 5.267110 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289038 9.090346 8.710377 7.424906 6.429666 42 H 11.895430 12.901271 12.738036 11.530904 10.401174 43 H 10.988966 12.147514 12.255272 11.215591 9.954336 44 H 6.706765 7.877216 8.208344 7.448679 6.200783 45 H 5.307385 6.354002 6.568890 5.799365 4.633436 46 H 6.364365 7.339661 7.212913 6.060900 4.841225 47 H 6.750098 7.894852 8.043426 7.082310 5.781825 48 H 7.781498 8.868926 8.852983 7.736369 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146348 5.145810 5.725052 6.274638 6.269687 33 H 3.384841 4.294075 4.722415 4.435520 3.549200 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037525 36 H 7.235101 8.257748 9.529641 9.937894 9.111983 37 H 8.324849 9.154290 10.513503 11.134187 10.470017 38 H 10.034907 10.648233 12.030660 12.830843 12.334627 39 H 8.106709 8.179934 9.477229 10.591399 10.541743 40 H 5.850875 6.104208 7.452392 8.450268 8.274822 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360020 3.612569 4.717612 5.485741 5.324483 47 H 3.996331 4.612016 5.523568 5.913407 5.448337 48 H 2.664197 3.039437 3.796022 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925709 4.152312 0.000000 34 H 4.416534 5.378302 5.239265 0.000000 35 H 2.802891 7.007235 4.400772 3.492133 0.000000 36 H 7.762259 9.341201 8.022068 5.255956 5.199291 37 H 9.095801 9.397690 9.049983 5.699035 6.827654 38 H 10.983227 10.334299 10.833392 7.059784 8.936286 39 H 9.382269 8.349209 9.756916 4.968001 8.038919 40 H 7.071491 7.170648 7.728494 2.697841 5.585440 41 H 3.358203 5.068152 4.992431 3.153527 4.414105 42 H 3.376697 6.959472 5.209155 6.904070 5.946092 43 H 2.129267 6.949343 3.779337 6.532674 4.528912 44 H 2.970167 5.152674 2.544658 3.532856 2.452073 45 H 4.131225 4.678892 3.707843 2.392756 3.254888 46 H 4.353077 7.437933 6.386797 2.556861 3.053972 47 H 4.501041 8.581256 6.690951 3.842505 2.509438 48 H 3.199725 7.599709 5.770396 3.655828 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845904 10.140890 7.356118 5.430029 42 H 10.993074 12.212245 13.901599 11.573606 9.471818 43 H 9.607859 11.095357 13.061165 11.490794 9.186463 44 H 5.523356 6.715945 8.683782 7.987675 5.781694 45 H 4.825259 5.497366 7.203581 6.322940 4.276803 46 H 5.801264 6.804491 8.360310 6.285746 3.968448 47 H 5.430094 6.938898 8.819473 7.495954 5.128539 48 H 6.718452 8.073488 9.858033 7.989903 5.623941 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118636 1.767397 0.000000 46 H 3.373219 6.437551 6.187998 4.651097 4.329902 47 H 4.721965 6.817008 6.074856 4.767973 4.905320 48 H 3.317002 5.104607 4.705760 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768054621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369582628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000004786 0.000001657 2 9 0.000002535 0.000003764 0.000001746 3 9 -0.000002083 -0.000001693 -0.000000915 4 8 -0.000000939 -0.000001005 -0.000000405 5 7 0.000004057 -0.000001000 0.000000224 6 7 0.000003992 -0.000003231 -0.000000504 7 7 0.000006122 -0.000002593 -0.000000094 8 7 -0.000001242 0.000000992 0.000000278 9 7 -0.000003300 -0.000006712 -0.000002858 10 6 0.000005262 -0.000004009 -0.000000413 11 6 0.000005473 -0.000000482 0.000000708 12 6 0.000002607 0.000000453 0.000000573 13 6 0.000000462 0.000000778 0.000000308 14 6 -0.000000935 0.000002724 0.000000885 15 6 -0.000003296 0.000002931 0.000000476 16 6 -0.000000970 0.000002610 0.000000722 17 6 -0.000000195 0.000003234 0.000001118 18 6 -0.000001049 0.000001229 0.000000298 19 6 -0.000003126 -0.000005227 -0.000002483 20 6 -0.000001538 -0.000000327 -0.000000402 21 6 -0.000000882 -0.000000332 -0.000000283 22 6 -0.000001306 -0.000001898 -0.000000913 23 6 -0.000002513 -0.000003634 -0.000001697 24 6 -0.000003132 -0.000003782 -0.000001797 25 6 -0.000002555 -0.000002153 -0.000001109 26 6 0.000000186 0.000000884 0.000000276 27 6 -0.000000929 -0.000000471 -0.000000345 28 6 -0.000000885 -0.000000353 -0.000000304 29 6 0.000000141 0.000001174 0.000000475 30 6 0.000001375 0.000002561 0.000001124 31 6 0.000001462 0.000002353 0.000001076 32 1 0.000005599 -0.000005613 -0.000001091 33 1 0.000005882 0.000000742 0.000001209 34 1 -0.000001107 -0.000000973 -0.000000570 35 1 -0.000000036 0.000004105 0.000001461 36 1 -0.000000066 0.000003886 0.000001392 37 1 -0.000000093 0.000001060 0.000000365 38 1 -0.000000939 -0.000001811 -0.000000831 39 1 -0.000003928 -0.000005122 -0.000002438 40 1 -0.000003074 -0.000002247 -0.000001271 41 1 -0.000001795 -0.000001731 -0.000000906 42 1 0.000000136 0.000001262 0.000000477 43 1 0.000002257 0.000003805 0.000001708 44 1 0.000003463 0.000001944 0.000001286 45 1 0.000002633 0.000000041 0.000000409 46 1 -0.000004222 0.000001583 -0.000000086 47 1 -0.000004158 0.000004367 0.000000874 48 1 -0.000003436 0.000003132 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000002403 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 0.000000049 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 40 DE= -3.64D-12 DEPred=-1.85D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00243 0.00271 0.00312 0.00675 Eigenvalues --- 0.00833 0.01136 0.01389 0.01612 0.01693 Eigenvalues --- 0.01832 0.01884 0.01933 0.02109 0.02124 Eigenvalues --- 0.02183 0.02192 0.02227 0.02241 0.02244 Eigenvalues --- 0.02249 0.02257 0.02266 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02340 0.02515 Eigenvalues --- 0.02590 0.02782 0.03689 0.03935 0.04662 Eigenvalues --- 0.04764 0.04988 0.05423 0.05448 0.05607 Eigenvalues --- 0.05698 0.05911 0.05976 0.06533 0.06901 Eigenvalues --- 0.07502 0.08240 0.08442 0.09595 0.12918 Eigenvalues --- 0.15123 0.15394 0.15773 0.15897 0.15982 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16067 0.16097 0.16561 0.17156 Eigenvalues --- 0.19224 0.19827 0.20653 0.22026 0.22065 Eigenvalues --- 0.22743 0.22860 0.23098 0.23743 0.23940 Eigenvalues --- 0.24352 0.24466 0.24689 0.24990 0.25018 Eigenvalues --- 0.25163 0.25585 0.25779 0.26317 0.26992 Eigenvalues --- 0.29398 0.29909 0.30409 0.31429 0.32669 Eigenvalues --- 0.33310 0.34048 0.34718 0.34962 0.35022 Eigenvalues --- 0.35090 0.35148 0.35354 0.35833 0.35938 Eigenvalues --- 0.35952 0.35993 0.36034 0.36066 0.36204 Eigenvalues --- 0.36368 0.36483 0.36535 0.36786 0.38310 Eigenvalues --- 0.39222 0.40854 0.41673 0.42466 0.42748 Eigenvalues --- 0.43032 0.43717 0.46135 0.46327 0.46702 Eigenvalues --- 0.47035 0.47349 0.47596 0.47955 0.48397 Eigenvalues --- 0.48847 0.49249 0.50150 0.52157 0.52658 Eigenvalues --- 0.53356 0.53688 0.54579 0.55659 0.60193 Eigenvalues --- 0.63590 0.67480 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.90680832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05284588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.313951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102063 6.705073 2 9 0 -1.702573 11.028464 3.033269 3 9 0 2.318842 9.176370 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285402 4.982139 6 7 0 2.363774 11.070285 5.335511 7 7 0 2.163346 13.021397 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013455 12.030598 10 6 0 2.969183 12.138492 4.854039 11 6 0 0.981861 12.445091 4.312206 12 6 0 0.046735 10.313279 5.239720 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259680 7.087757 3.486263 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170215 7.374776 8.071373 18 6 0 -0.876675 7.028125 7.795301 19 6 0 2.819455 4.524348 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275982 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179039 5.260852 9.070835 25 6 0 1.273947 5.871859 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993053 28 6 0 1.315272 9.632008 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701807 10.541713 2.258276 32 1 0 4.029088 12.288384 4.976027 33 1 0 0.044311 12.819362 3.936168 34 1 0 0.998558 7.859073 5.327149 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727207 7.231673 8.980913 37 1 0 -1.123435 6.682031 10.483728 38 1 0 0.467970 5.586161 11.989922 39 1 0 3.106835 4.864817 8.684377 40 1 0 1.491697 5.950073 7.168667 41 1 0 1.938783 8.470470 2.379794 42 1 0 0.529074 10.867679 -0.869145 43 1 0 -1.335776 11.712370 0.596523 44 1 0 -0.907789 10.831032 5.207132 45 1 0 0.197760 9.919860 6.242131 46 1 0 -0.407911 6.452239 3.720860 47 1 0 -2.174115 6.514473 3.626850 48 1 0 -1.195172 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381503 3.407043 5.619114 3.011395 0.000000 6 N 6.197990 4.673034 5.734224 3.115623 1.348595 7 N 7.487620 4.506757 5.763457 4.814829 2.185673 8 N 2.551168 5.225253 7.393331 2.797033 4.522062 9 N 9.328762 12.570259 13.221960 9.008062 10.429970 10 C 7.361428 5.135433 5.788751 4.236681 2.076638 11 C 6.298617 3.293736 5.633369 4.137102 1.342893 12 C 3.966377 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789481 2.437135 3.822978 15 C 3.753261 3.991306 5.464712 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300227 17 C 1.712111 6.241043 9.475706 4.993797 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465130 19 C 8.172121 11.460049 12.314804 7.979498 9.425334 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111149 7.261933 22 C 6.060153 9.845216 11.672920 6.988354 8.196750 23 C 6.749431 10.108664 11.262219 6.771910 8.244806 24 C 6.283861 9.207847 9.951323 5.598047 7.363428 25 C 4.971694 7.898492 8.994518 4.464897 6.312590 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780325 4.372404 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279840 6.181719 6.175756 4.913412 3.114795 33 H 6.212959 2.659727 5.877778 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089394 3.348357 4.012911 36 H 2.442868 7.130215 10.549191 6.050925 6.849764 37 H 4.411150 8.645011 11.383951 6.626842 7.504300 38 H 6.754001 10.702876 12.724760 8.014617 9.053463 39 H 7.106636 9.646553 9.796299 5.765446 7.683601 40 H 4.914378 7.286627 7.974270 3.589216 5.780654 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697056 2.323003 6.408455 3.345426 2.051628 45 H 3.623204 3.890638 6.706700 2.570730 2.056936 46 H 4.224718 4.805285 5.410895 2.565153 5.211983 47 H 3.539181 4.577205 6.402257 3.902249 5.932044 48 H 4.648325 3.725418 4.679278 3.269540 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802513 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857523 0.000000 11 C 2.201574 1.318223 5.760065 11.721290 2.082555 12 C 2.439447 3.586973 3.289168 9.912114 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008932 5.715820 15 C 5.692949 6.888727 3.133417 10.287263 6.727854 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457459 8.095964 2.300788 7.744512 7.710878 18 C 5.734992 7.614979 1.376318 6.843998 7.039709 19 C 8.877299 11.092841 6.465356 1.159306 9.986814 20 C 6.213900 8.285747 2.455675 5.377982 7.509303 21 C 7.218124 9.248080 3.729223 4.819468 8.471394 22 C 7.961552 10.073526 4.867494 3.501175 9.170360 23 C 7.824794 10.033387 5.070903 2.586476 9.005098 24 C 6.909144 9.155146 4.228731 3.501991 8.106023 25 C 6.045693 8.245139 2.849339 4.821079 7.314103 26 C 3.629069 4.166223 4.411394 11.314362 4.264335 27 C 4.008868 4.540347 5.169765 11.529890 4.474944 28 C 4.973207 4.961100 6.512329 12.854691 5.132522 29 C 5.561727 5.071183 7.179930 13.913673 5.583694 30 C 5.291038 4.729133 6.659036 13.743798 5.410227 31 C 4.375677 4.264055 5.336797 12.506180 4.771148 32 H 2.094341 2.144582 6.878298 10.883379 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489379 5.407936 1.967712 8.146243 4.735042 35 H 5.065453 5.869305 3.314984 10.914990 6.008309 36 H 7.344521 8.953402 3.340411 7.705255 8.576527 37 H 7.610620 9.502736 4.075146 5.620155 8.843974 38 H 8.828979 10.891487 5.825489 3.482319 10.005495 39 H 7.090478 9.349100 4.862103 3.484375 8.221726 40 H 5.507953 7.693227 2.492087 5.632723 6.770302 41 H 3.959282 4.911729 4.922411 10.755420 4.542906 42 H 6.473402 5.757263 8.248441 14.921773 6.350113 43 H 6.046235 5.200229 7.413645 14.632966 6.069654 44 H 3.282811 3.900795 3.764372 10.636321 4.106706 45 H 2.614776 4.194881 2.694349 8.932826 3.811812 46 H 5.622783 7.071650 2.925235 9.532064 6.709868 47 H 6.653374 7.842078 3.442706 10.484580 7.719398 48 H 5.883879 6.795912 4.133238 11.228428 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644127 4.772843 3.903954 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837639 8.883711 8.882136 9.192022 20 C 7.543902 5.242761 5.251221 4.913000 5.438430 21 C 8.528453 6.307829 6.508908 6.130991 6.725996 22 C 9.482932 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549684 7.587105 7.508781 7.869189 24 C 8.700061 6.689631 6.544537 6.558749 6.808069 25 C 7.654343 5.489419 5.290313 5.200561 5.507879 26 C 3.286689 2.527580 1.516864 2.516093 3.004562 27 C 4.015943 3.635034 2.525562 3.555353 3.568937 28 C 4.597011 4.770495 3.793368 4.696420 4.573080 29 C 4.611658 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406300 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708383 5.895261 34 H 4.697014 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937015 5.689070 37 H 8.702460 6.484973 6.814024 6.306304 7.010541 38 H 10.308071 8.251564 8.534808 8.253745 8.806349 39 H 9.005107 7.135517 6.874239 7.026175 7.143410 40 H 7.113688 4.984607 4.556750 4.566848 4.735451 41 H 4.521894 3.892938 2.721754 3.781078 3.656000 42 H 5.435038 6.152906 5.413376 6.115618 6.037966 43 H 4.440115 5.042626 4.676277 5.094726 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520974 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828745 7.189094 6.532474 10.539379 7.366113 28 C 6.072041 8.467761 7.876909 11.882606 8.742267 29 C 6.522585 8.911163 8.508714 12.903270 9.519752 30 C 5.828406 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715333 32 H 7.056278 8.494473 7.725616 10.095592 8.029959 33 H 5.475624 7.186623 7.019939 11.443336 8.012816 34 H 2.475528 4.219767 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271753 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682419 8.600892 13.557684 9.809165 44 H 3.045360 4.662971 4.600183 9.537703 5.744846 45 H 2.630116 3.928216 3.453821 7.855876 4.313807 46 H 2.745226 4.783697 4.141552 8.473343 5.015225 47 H 2.699288 4.527021 4.395813 9.380716 5.560381 48 H 3.427760 5.713926 5.375398 10.150852 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002527 7.889292 6.678368 27 C 8.708339 9.621394 9.373715 8.144686 7.051953 28 C 10.085287 11.002945 10.737480 9.490134 8.418099 29 C 10.820778 11.835259 11.697761 10.510052 9.360678 30 C 10.278907 11.387219 11.410099 10.320396 9.088993 31 C 8.922689 10.050313 10.128464 9.088329 7.828926 32 H 8.952152 9.515709 9.234418 8.341243 7.701108 33 H 8.978912 10.029566 10.217165 9.383652 8.255840 34 H 5.152253 6.030221 5.847308 4.707385 3.523106 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710371 7.424917 6.429680 42 H 11.895412 12.901255 12.738035 11.530918 10.401189 43 H 10.988951 12.147503 12.255278 11.215613 9.954357 44 H 6.706743 7.877207 8.208368 7.448731 6.200834 45 H 5.307353 6.353986 6.568916 5.799430 4.633501 46 H 6.364357 7.339646 7.212881 6.060853 4.841180 47 H 6.750110 7.894855 8.043403 7.082265 5.781781 48 H 7.781494 8.868915 8.852958 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145823 5.725069 6.274657 6.269705 33 H 3.384827 4.294057 4.722395 4.435501 3.549185 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948630 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324815 9.154257 10.513471 11.134155 10.469985 38 H 10.034883 10.648207 12.030634 12.830819 12.334605 39 H 8.106745 8.179963 9.477255 10.591428 10.541777 40 H 5.850916 6.104244 7.452423 8.450300 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360027 3.612580 4.717624 5.485751 5.324490 47 H 3.996332 4.612019 5.523571 5.913408 5.448335 48 H 2.664197 3.039438 3.796024 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925696 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762246 9.341144 8.022034 5.255944 5.199292 37 H 9.095767 9.397577 9.049917 5.698999 6.827647 38 H 10.983206 10.334219 10.833357 7.059759 8.936282 39 H 9.382307 8.349357 9.757014 4.968037 8.038925 40 H 7.071531 7.170789 7.728590 2.697899 5.585445 41 H 3.358203 5.068162 4.992413 3.153526 4.414107 42 H 3.376697 6.959493 5.209136 6.904070 5.946092 43 H 2.129267 6.949361 3.779326 6.532674 4.528910 44 H 2.970166 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353082 7.437943 6.386792 2.556854 3.053973 47 H 4.501039 8.581262 6.690943 3.842502 2.509436 48 H 3.199727 7.599716 5.770386 3.655818 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845871 10.140862 7.356143 5.430063 42 H 10.993068 12.212213 13.901574 11.573633 9.471848 43 H 9.607847 11.095325 13.061144 11.490830 9.186498 44 H 5.523322 6.715890 8.683756 7.987751 5.781774 45 H 4.825216 5.497294 7.203545 6.323033 4.276909 46 H 5.801277 6.804496 8.360302 6.285686 3.968382 47 H 5.430126 6.938932 8.819487 7.495891 5.128469 48 H 6.718468 8.073494 9.858028 7.989858 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329901 47 H 4.721971 6.817009 6.074852 4.767972 4.905318 48 H 3.317002 5.104610 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770008546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371536490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3253. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3253. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000004684 0.000001734 2 9 0.000002566 0.000003751 0.000001725 3 9 -0.000002064 -0.000001713 -0.000000927 4 8 -0.000000767 -0.000000969 -0.000000585 5 7 0.000004097 -0.000001235 0.000000332 6 7 0.000003753 -0.000003053 -0.000000499 7 7 0.000006432 -0.000002501 0.000000189 8 7 -0.000001239 0.000001042 0.000000053 9 7 -0.000003388 -0.000006642 -0.000002921 10 6 0.000005273 -0.000003900 -0.000000712 11 6 0.000005467 -0.000000802 0.000000668 12 6 0.000002695 0.000000621 0.000000584 13 6 0.000000143 0.000000564 0.000000288 14 6 -0.000000853 0.000002858 0.000000845 15 6 -0.000003376 0.000002989 0.000000484 16 6 -0.000000790 0.000002620 0.000000861 17 6 -0.000000464 0.000003228 0.000001134 18 6 -0.000001024 0.000001381 0.000000298 19 6 -0.000002975 -0.000005301 -0.000002390 20 6 -0.000001502 -0.000000426 -0.000000374 21 6 -0.000000979 -0.000000294 -0.000000192 22 6 -0.000001481 -0.000001904 -0.000000891 23 6 -0.000002400 -0.000003711 -0.000001675 24 6 -0.000003026 -0.000003749 -0.000001813 25 6 -0.000002576 -0.000002111 -0.000001234 26 6 0.000000252 0.000000835 0.000000365 27 6 -0.000000895 -0.000000533 -0.000000295 28 6 -0.000000853 -0.000000361 -0.000000311 29 6 0.000000177 0.000001163 0.000000434 30 6 0.000001313 0.000002608 0.000001174 31 6 0.000001333 0.000002476 0.000001065 32 1 0.000005565 -0.000005636 -0.000001113 33 1 0.000005788 0.000000860 0.000001193 34 1 -0.000001149 -0.000001070 -0.000000474 35 1 -0.000000021 0.000004078 0.000001450 36 1 -0.000000082 0.000003906 0.000001374 37 1 -0.000000067 0.000000976 0.000000352 38 1 -0.000000967 -0.000001834 -0.000000785 39 1 -0.000003892 -0.000005092 -0.000002455 40 1 -0.000003036 -0.000002207 -0.000001278 41 1 -0.000001808 -0.000001741 -0.000000909 42 1 0.000000134 0.000001269 0.000000453 43 1 0.000002275 0.000003796 0.000001713 44 1 0.000003417 0.000001983 0.000001279 45 1 0.000002624 0.000000026 0.000000420 46 1 -0.000004151 0.000001570 -0.000000062 47 1 -0.000004121 0.000004377 0.000000878 48 1 -0.000003445 0.000003124 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000044 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 41 DE= 2.73D-11 DEPred=-2.31D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00172 0.00260 0.00269 0.00335 0.00684 Eigenvalues --- 0.00841 0.01134 0.01382 0.01599 0.01694 Eigenvalues --- 0.01831 0.01881 0.01933 0.02108 0.02124 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02245 Eigenvalues --- 0.02250 0.02257 0.02270 0.02276 0.02282 Eigenvalues --- 0.02296 0.02310 0.02315 0.02339 0.02512 Eigenvalues --- 0.02586 0.02779 0.03691 0.03930 0.04660 Eigenvalues --- 0.04815 0.04985 0.05425 0.05451 0.05606 Eigenvalues --- 0.05699 0.05895 0.05995 0.06532 0.06896 Eigenvalues --- 0.07488 0.08199 0.08464 0.09595 0.12911 Eigenvalues --- 0.15154 0.15380 0.15799 0.15894 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16071 0.16103 0.16586 0.17161 Eigenvalues --- 0.19219 0.19774 0.20742 0.22027 0.22065 Eigenvalues --- 0.22727 0.22882 0.23107 0.23748 0.23939 Eigenvalues --- 0.24352 0.24470 0.24679 0.24989 0.25017 Eigenvalues --- 0.25170 0.25609 0.25786 0.26306 0.27042 Eigenvalues --- 0.29429 0.29927 0.30412 0.31445 0.32686 Eigenvalues --- 0.33317 0.34056 0.34718 0.34962 0.35022 Eigenvalues --- 0.35092 0.35157 0.35356 0.35832 0.35937 Eigenvalues --- 0.35952 0.35993 0.36034 0.36070 0.36207 Eigenvalues --- 0.36371 0.36487 0.36538 0.36775 0.38258 Eigenvalues --- 0.39238 0.40873 0.41704 0.42489 0.42744 Eigenvalues --- 0.43038 0.43729 0.46134 0.46312 0.46720 Eigenvalues --- 0.47010 0.47349 0.47600 0.47971 0.48403 Eigenvalues --- 0.48847 0.49288 0.50208 0.52105 0.52670 Eigenvalues --- 0.53370 0.53693 0.54596 0.55645 0.60178 Eigenvalues --- 0.63588 0.67313 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.56465385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52484 0.47516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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-0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 -0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.823822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102047 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176359 -0.076741 4 8 0 1.178284 8.316397 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363788 11.070269 5.335498 7 7 0 2.163361 13.021388 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013479 12.030607 10 6 0 2.969199 12.138476 4.854026 11 6 0 0.981874 12.445087 4.312210 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170224 7.374760 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524366 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207147 6.275950 10.079602 22 6 0 0.688109 5.664677 10.935348 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179059 5.260898 9.070846 25 6 0 1.273965 5.871898 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691716 29 6 0 0.419269 10.535675 0.152276 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029106 12.288362 4.976007 33 1 0 0.044323 12.819365 3.936181 34 1 0 0.998554 7.859067 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231650 8.980905 37 1 0 -1.123472 6.681966 10.483717 38 1 0 0.467938 5.586108 11.989914 39 1 0 3.106871 4.864893 8.684394 40 1 0 1.491729 5.950138 7.168681 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867680 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 -0.907777 10.831033 5.207139 45 1 0 0.197772 9.919855 6.242131 46 1 0 -0.407927 6.452240 3.720856 47 1 0 -2.174131 6.514485 3.626849 48 1 0 -1.195185 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381523 3.407040 5.619114 3.011396 0.000000 6 N 6.198012 4.673029 5.734218 3.115621 1.348595 7 N 7.487640 4.506752 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522056 9 N 9.328763 12.570251 13.221963 9.008061 10.429954 10 C 7.361449 5.135427 5.788747 4.236681 2.076638 11 C 6.298635 3.293733 5.633376 4.137105 1.342893 12 C 3.966395 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475707 4.993803 5.949937 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460042 12.314807 7.979497 9.425320 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629801 10.860213 6.111160 7.261954 22 C 6.060153 9.845221 11.672929 6.988364 8.196764 23 C 6.749431 10.108658 11.262222 6.771910 8.244795 24 C 6.283862 9.207833 9.951318 5.598035 7.363393 25 C 4.971696 7.898478 8.994512 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279861 6.181713 6.175749 4.913411 3.114795 33 H 6.212975 2.659727 5.877790 4.676253 2.126066 34 H 4.143983 4.754264 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050931 6.849783 37 H 4.411150 8.645030 11.383968 6.626863 7.504343 38 H 6.754000 10.702887 12.724774 8.014632 9.053490 39 H 7.106638 9.646530 9.796287 5.765424 7.683546 40 H 4.914381 7.286603 7.974255 3.589185 5.780595 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892007 43 H 7.266502 2.557343 4.498978 5.744434 5.025222 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623226 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648317 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289162 9.912101 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715818 15 C 5.692946 6.888727 3.133423 10.287275 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457479 8.095981 2.300788 7.744513 7.710897 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877287 11.092825 6.465356 1.159306 9.986800 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218153 9.248105 3.729226 4.819467 8.471424 22 C 7.961573 10.073544 4.867495 3.501174 9.170383 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909106 9.155107 4.228731 3.501991 8.105983 25 C 6.045656 8.245102 2.849338 4.821079 7.314065 26 C 3.629064 4.166224 4.411393 11.314359 4.264331 27 C 4.008863 4.540350 5.169765 11.529891 4.474940 28 C 4.973201 4.961102 6.512329 12.854692 5.132517 29 C 5.561721 5.071184 7.179929 13.913672 5.583687 30 C 5.291031 4.729131 6.659035 13.743794 5.410220 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878295 10.883362 1.077380 33 H 3.224491 2.146679 6.089707 12.471032 3.140215 34 H 3.489377 5.407937 1.967711 8.146243 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344545 8.953423 3.340411 7.705257 8.576552 37 H 7.610673 9.502786 4.075150 5.620154 8.844030 38 H 8.829016 10.891520 5.825491 3.482319 10.005534 39 H 7.090414 9.349037 4.862102 3.484375 8.221659 40 H 5.507885 7.693164 2.492084 5.632723 6.770234 41 H 3.959278 4.911734 4.922411 10.755423 4.542905 42 H 6.473395 5.757264 8.248441 14.921772 6.350107 43 H 6.046228 5.200226 7.413644 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636306 4.106706 45 H 2.614778 4.194881 2.694341 8.932810 3.811813 46 H 5.622781 7.071651 2.925243 9.532079 6.709868 47 H 6.653373 7.842077 3.442715 10.484597 7.719396 48 H 5.883874 6.795911 4.133243 11.228440 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837627 8.883708 8.882137 9.192033 20 C 7.543899 5.242757 5.251221 4.913001 5.438436 21 C 8.528472 6.307844 6.508918 6.130994 6.725996 22 C 9.482944 7.379768 7.568375 7.321352 7.829942 23 C 9.563795 7.549674 7.587102 7.508783 7.869199 24 C 8.700025 6.689603 6.544524 6.558749 6.808086 25 C 7.654309 5.489390 5.290299 5.200560 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822677 4.937015 5.689063 37 H 8.702503 6.485006 6.814044 6.306309 7.010536 38 H 10.308097 8.251582 8.534821 8.253749 8.806348 39 H 9.005051 7.135476 6.874217 7.026174 7.143431 40 H 7.113631 4.984560 4.556723 4.566846 4.735476 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845423 4.211859 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467764 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494494 7.725625 10.095579 8.029961 33 H 5.475625 7.186634 7.019940 11.443319 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809165 44 H 3.045361 4.662982 4.600183 9.537688 5.744840 45 H 2.630120 3.928234 3.453825 7.855861 4.313803 46 H 2.745225 4.783690 4.141554 8.473357 5.015232 47 H 2.699288 4.527011 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375400 10.150864 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002526 7.889280 6.678357 27 C 8.708349 9.621403 9.373715 8.144678 7.051943 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820787 11.835267 11.697761 10.510043 9.360668 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128461 9.088316 7.828914 32 H 8.952185 9.515735 9.234410 8.341200 7.701069 33 H 8.978927 10.029574 10.217151 9.383619 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901263 12.738035 11.530910 10.401180 43 H 10.988959 12.147510 12.255275 11.215601 9.954346 44 H 6.706754 7.877212 8.208356 7.448704 6.200807 45 H 5.307371 6.353995 6.568903 5.799397 4.633467 46 H 6.364357 7.339650 7.212893 6.060874 4.841200 47 H 6.750107 7.894856 8.043417 7.082291 5.781807 48 H 7.781495 8.868919 8.852968 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146354 5.145818 5.725061 6.274648 6.269696 33 H 3.384834 4.294067 4.722406 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324833 9.154275 10.513488 11.134172 10.470003 38 H 10.034896 10.648221 12.030648 12.830832 12.334617 39 H 8.106725 8.179947 9.477240 10.591412 10.541759 40 H 5.850893 6.104224 7.452405 8.450282 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007237 4.400768 3.492132 0.000000 36 H 7.762252 9.341170 8.022047 5.255949 5.199292 37 H 9.095786 9.397638 9.049953 5.699018 6.827652 38 H 10.983218 10.334264 10.833377 7.059772 8.936285 39 H 9.382287 8.349284 9.756964 4.968018 8.038921 40 H 7.071509 7.170717 7.728539 2.697867 5.585442 41 H 3.358203 5.068159 4.992423 3.153527 4.414106 42 H 3.376697 6.959483 5.209147 6.904069 5.946091 43 H 2.129267 6.949351 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707844 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842505 2.509436 48 H 3.199725 7.599710 5.770389 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140876 7.356129 5.430044 42 H 10.993071 12.212230 13.901587 11.573618 9.471831 43 H 9.607852 11.095343 13.061156 11.490810 9.186478 44 H 5.523336 6.715919 8.683770 7.987711 5.781731 45 H 4.825236 5.497332 7.203566 6.322985 4.276853 46 H 5.801268 6.804490 8.360302 6.285713 3.968414 47 H 5.430115 6.938918 8.819482 7.495926 5.128508 48 H 6.718462 8.073491 9.858029 7.989877 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769368143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370896108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2609 29. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004734 0.000001671 2 9 0.000002548 0.000003767 0.000001749 3 9 -0.000002034 -0.000001724 -0.000000953 4 8 -0.000000858 -0.000001088 -0.000000516 5 7 0.000003957 -0.000000981 0.000000230 6 7 0.000003951 -0.000003150 -0.000000458 7 7 0.000006220 -0.000002533 0.000000086 8 7 -0.000001289 0.000000981 0.000000190 9 7 -0.000003346 -0.000006684 -0.000002892 10 6 0.000005312 -0.000003960 -0.000000555 11 6 0.000005479 -0.000000720 0.000000592 12 6 0.000002624 0.000000461 0.000000598 13 6 0.000000288 0.000000781 0.000000294 14 6 -0.000000905 0.000002732 0.000000834 15 6 -0.000003329 0.000002958 0.000000519 16 6 -0.000000820 0.000002676 0.000000788 17 6 -0.000000273 0.000003236 0.000001097 18 6 -0.000001034 0.000001286 0.000000373 19 6 -0.000002989 -0.000005299 -0.000002378 20 6 -0.000001548 -0.000000370 -0.000000422 21 6 -0.000000905 -0.000000303 -0.000000271 22 6 -0.000001407 -0.000001896 -0.000000899 23 6 -0.000002512 -0.000003633 -0.000001700 24 6 -0.000003081 -0.000003764 -0.000001849 25 6 -0.000002604 -0.000002153 -0.000001147 26 6 0.000000232 0.000000892 0.000000341 27 6 -0.000000927 -0.000000514 -0.000000312 28 6 -0.000000956 -0.000000322 -0.000000261 29 6 0.000000196 0.000001175 0.000000448 30 6 0.000001356 0.000002572 0.000001155 31 6 0.000001404 0.000002368 0.000001070 32 1 0.000005595 -0.000005622 -0.000001115 33 1 0.000005873 0.000000819 0.000001243 34 1 -0.000001101 -0.000000993 -0.000000540 35 1 -0.000000044 0.000004089 0.000001455 36 1 -0.000000059 0.000003890 0.000001379 37 1 -0.000000079 0.000001036 0.000000359 38 1 -0.000000941 -0.000001813 -0.000000809 39 1 -0.000003906 -0.000005117 -0.000002442 40 1 -0.000003053 -0.000002231 -0.000001285 41 1 -0.000001787 -0.000001732 -0.000000902 42 1 0.000000136 0.000001262 0.000000476 43 1 0.000002257 0.000003803 0.000001712 44 1 0.000003468 0.000001993 0.000001265 45 1 0.000002613 0.000000024 0.000000415 46 1 -0.000004186 0.000001588 -0.000000101 47 1 -0.000004138 0.000004357 0.000000895 48 1 -0.000003441 0.000003122 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 42 DE= -5.68D-11 DEPred=-1.82D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00208 0.00239 0.00270 0.00302 0.00676 Eigenvalues --- 0.00835 0.01137 0.01392 0.01606 0.01694 Eigenvalues --- 0.01830 0.01885 0.01934 0.02109 0.02124 Eigenvalues --- 0.02183 0.02192 0.02227 0.02240 0.02244 Eigenvalues --- 0.02250 0.02257 0.02267 0.02276 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02340 0.02512 Eigenvalues --- 0.02591 0.02781 0.03683 0.03939 0.04665 Eigenvalues --- 0.04767 0.04989 0.05419 0.05449 0.05605 Eigenvalues --- 0.05698 0.05909 0.05975 0.06533 0.06902 Eigenvalues --- 0.07493 0.08245 0.08431 0.09594 0.12915 Eigenvalues --- 0.15102 0.15360 0.15783 0.15897 0.15982 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16068 0.16098 0.16563 0.17158 Eigenvalues --- 0.19227 0.19797 0.20730 0.22030 0.22064 Eigenvalues --- 0.22749 0.22863 0.23105 0.23751 0.23940 Eigenvalues --- 0.24372 0.24472 0.24688 0.24990 0.25016 Eigenvalues --- 0.25176 0.25589 0.25780 0.26347 0.27001 Eigenvalues --- 0.29399 0.29906 0.30416 0.31456 0.32645 Eigenvalues --- 0.33316 0.34043 0.34724 0.34962 0.35022 Eigenvalues --- 0.35087 0.35146 0.35358 0.35833 0.35938 Eigenvalues --- 0.35952 0.35993 0.36034 0.36068 0.36203 Eigenvalues --- 0.36369 0.36485 0.36537 0.36796 0.38326 Eigenvalues --- 0.39221 0.40874 0.41684 0.42460 0.42743 Eigenvalues --- 0.43033 0.43716 0.46137 0.46327 0.46691 Eigenvalues --- 0.47027 0.47351 0.47597 0.47959 0.48394 Eigenvalues --- 0.48846 0.49246 0.50147 0.52163 0.52658 Eigenvalues --- 0.53353 0.53686 0.54584 0.55658 0.60195 Eigenvalues --- 0.63578 0.67489 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.25955659D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08124908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23637 D6 -0.85902 0.00000 0.00000 0.00000 0.00000 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00000 0.00000 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.530440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102063 6.705072 2 9 0 -1.702572 11.028465 3.033270 3 9 0 2.318841 9.176368 -0.076734 4 8 0 1.178288 8.316404 4.488235 5 7 0 1.080202 11.285401 4.982139 6 7 0 2.363776 11.070284 5.335508 7 7 0 2.163345 13.021398 4.213840 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574654 4.013457 12.030598 10 6 0 2.969184 12.138492 4.854036 11 6 0 0.981861 12.445091 4.312207 12 6 0 0.046737 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257052 8.317688 4.394702 15 6 0 -1.259681 7.087758 3.486264 16 6 0 -1.426512 7.894091 5.823188 17 6 0 -2.170216 7.374776 8.071372 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819456 4.524349 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207129 6.275980 10.079606 22 6 0 0.688126 5.664701 10.935351 23 6 0 1.889298 5.153222 10.433611 24 6 0 2.179040 5.260856 9.070835 25 6 0 1.273948 5.871862 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175156 1.993053 28 6 0 1.315272 9.632007 0.691720 29 6 0 0.419274 10.535674 0.152277 30 6 0 -0.609691 11.000302 0.959592 31 6 0 -0.701806 10.541714 2.258277 32 1 0 4.029089 12.288384 4.976022 33 1 0 0.044310 12.819363 3.936173 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084888 8.972549 4.124019 36 1 0 -2.727208 7.231672 8.980912 37 1 0 -1.123438 6.682025 10.483727 38 1 0 0.467967 5.586156 11.989921 39 1 0 3.106838 4.864823 8.684377 40 1 0 1.491699 5.950079 7.168668 41 1 0 1.938782 8.470469 2.379794 42 1 0 0.529074 10.867678 -0.869145 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907788 10.831031 5.207134 45 1 0 0.197762 9.919859 6.242131 46 1 0 -0.407913 6.452239 3.720861 47 1 0 -2.174117 6.514475 3.626849 48 1 0 -1.195171 7.385552 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381504 3.407042 5.619114 3.011396 0.000000 6 N 6.197993 4.673032 5.734222 3.115623 1.348595 7 N 7.487621 4.506755 5.763459 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570257 13.221959 9.008062 10.429969 10 C 7.361429 5.135431 5.788750 4.236681 2.076638 11 C 6.298617 3.293735 5.633372 4.137103 1.342893 12 C 3.966378 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753261 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475706 4.993798 5.949922 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460047 12.314803 7.979497 9.425333 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629793 10.860204 6.111149 7.261935 22 C 6.060153 9.845217 11.672920 6.988355 8.196751 23 C 6.749431 10.108663 11.262219 6.771909 8.244805 24 C 6.283861 9.207845 9.951321 5.598045 7.363425 25 C 4.971694 7.898490 8.994517 4.464896 6.312587 26 C 5.203095 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279842 6.181716 6.175754 4.913413 3.114795 33 H 6.212958 2.659726 5.877783 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442868 7.130215 10.549191 6.050925 6.849765 37 H 4.411151 8.645013 11.383953 6.626844 7.504304 38 H 6.754001 10.702877 12.724760 8.014618 9.053466 39 H 7.106636 9.646550 9.796297 5.765443 7.683596 40 H 4.914378 7.286624 7.974268 3.589212 5.780649 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266496 2.557342 4.498978 5.744434 5.025223 44 H 3.697057 2.323004 6.408456 3.345426 2.051628 45 H 3.623206 3.890638 6.706699 2.570729 2.056936 46 H 4.224716 4.805286 5.410896 2.565153 5.211983 47 H 3.539181 4.577204 6.402256 3.902250 5.932043 48 H 4.648326 3.725418 4.679276 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685977 0.000000 9 N 9.802513 12.009850 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857524 0.000000 11 C 2.201574 1.318223 5.760064 11.721288 2.082555 12 C 2.439447 3.586973 3.289167 9.912112 3.467110 13 C 3.200927 4.418588 2.955140 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008931 5.715819 15 C 5.692948 6.888727 3.133417 10.287263 6.727853 16 C 4.969136 6.462689 1.301350 8.865829 6.186786 17 C 6.457462 8.095965 2.300788 7.744512 7.710880 18 C 5.734994 7.614980 1.376318 6.843998 7.039710 19 C 8.877299 11.092841 6.465355 1.159306 9.986815 20 C 6.213902 8.285747 2.455674 5.377982 7.509305 21 C 7.218128 9.248083 3.729223 4.819468 8.471398 22 C 7.961556 10.073528 4.867494 3.501175 9.170364 23 C 7.824794 10.033387 5.070902 2.586476 9.005099 24 C 6.909142 9.155144 4.228731 3.501991 8.106022 25 C 6.045691 8.245136 2.849339 4.821079 7.314102 26 C 3.629067 4.166224 4.411394 11.314361 4.264333 27 C 4.008867 4.540349 5.169765 11.529889 4.474943 28 C 4.973205 4.961101 6.512329 12.854690 5.132520 29 C 5.561725 5.071184 7.179929 13.913672 5.583691 30 C 5.291035 4.729132 6.659036 13.743797 5.410224 31 C 4.375675 4.264054 5.336796 12.506179 4.771146 32 H 2.094341 2.144582 6.878299 10.883380 1.077380 33 H 3.224491 2.146679 6.089712 12.471048 3.140215 34 H 3.489381 5.407939 1.967712 8.146243 4.735044 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344524 8.953403 3.340411 7.705256 8.576530 37 H 7.610627 9.502741 4.075147 5.620155 8.843981 38 H 8.828984 10.891491 5.825489 3.482319 10.005500 39 H 7.090473 9.349096 4.862103 3.484375 8.221722 40 H 5.507948 7.693222 2.492086 5.632723 6.770298 41 H 3.959281 4.911732 4.922411 10.755420 4.542906 42 H 6.473399 5.757264 8.248441 14.921772 6.350111 43 H 6.046232 5.200228 7.413645 14.632965 6.069651 44 H 3.282811 3.900794 3.764370 10.636318 4.106706 45 H 2.614777 4.194881 2.694348 8.932824 3.811812 46 H 5.622783 7.071651 2.925235 9.532063 6.709869 47 H 6.653374 7.842078 3.442708 10.484582 7.719397 48 H 5.883877 6.795912 4.133238 11.228427 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730723 8.837637 8.883710 8.882135 9.192022 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528454 6.307830 6.508909 6.130991 6.725996 22 C 9.482932 7.379760 7.568368 7.321349 7.829939 23 C 9.563806 7.549683 7.587104 7.508781 7.869189 24 C 8.700058 6.689628 6.544535 6.558748 6.808070 25 C 7.654341 5.489416 5.290311 5.200560 5.507880 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555353 3.568937 28 C 4.597014 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919648 2.483457 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584584 5.822671 4.937015 5.689070 37 H 8.702464 6.484976 6.814026 6.306305 7.010541 38 H 10.308073 8.251565 8.534809 8.253746 8.806348 39 H 9.005102 7.135513 6.874236 7.026175 7.143410 40 H 7.113683 4.984602 4.556747 4.566847 4.735452 41 H 4.521896 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910524 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429127 7.715332 32 H 7.056279 8.494476 7.725619 10.095594 8.029961 33 H 5.475623 7.186622 7.019938 11.443334 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719394 2.721822 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682419 8.600891 13.557683 9.809165 44 H 3.045359 4.662970 4.600182 9.537700 5.744844 45 H 2.630117 3.928218 3.453821 7.855873 4.313807 46 H 2.745225 4.783695 4.141551 8.473343 5.015224 47 H 2.699288 4.527021 4.395814 9.380718 5.560383 48 H 3.427760 5.713926 5.375398 10.150852 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054904 9.002526 7.889290 6.678367 27 C 8.708340 9.621394 9.373714 8.144685 7.051951 28 C 10.085288 11.002945 10.737479 9.490133 8.418098 29 C 10.820779 11.835259 11.697760 10.510051 9.360676 30 C 10.278908 11.387219 11.410098 10.320394 9.088991 31 C 8.922690 10.050313 10.128463 9.088327 7.828924 32 H 8.952157 9.515714 9.234420 8.341242 7.701107 33 H 8.978912 10.029566 10.217163 9.383649 8.255836 34 H 5.152254 6.030222 5.847308 4.707383 3.523104 35 H 6.801947 8.063852 8.378088 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710370 7.424915 6.429679 42 H 11.895413 12.901256 12.738034 11.530917 10.401187 43 H 10.988951 12.147504 12.255277 11.215611 9.954355 44 H 6.706743 7.877206 8.208366 7.448728 6.200830 45 H 5.307354 6.353986 6.568914 5.799426 4.633497 46 H 6.364356 7.339645 7.212880 6.060853 4.841180 47 H 6.750111 7.894856 8.043404 7.082268 5.781784 48 H 7.781494 8.868915 8.852957 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725066 6.274654 6.269701 33 H 3.384830 4.294061 4.722399 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324816 9.154259 10.513472 11.134157 10.469986 38 H 10.034884 10.648208 12.030635 12.830819 12.334606 39 H 8.106742 8.179960 9.477253 10.591425 10.541775 40 H 5.850913 6.104241 7.452420 8.450297 8.274855 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612018 5.523570 5.913406 5.448334 48 H 2.664196 3.039436 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378310 5.239265 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762246 9.341147 8.022032 5.255944 5.199292 37 H 9.095769 9.397585 9.049919 5.699001 6.827648 38 H 10.983207 10.334226 10.833358 7.059760 8.936282 39 H 9.382304 8.349353 9.757010 4.968034 8.038924 40 H 7.071529 7.170784 7.728585 2.697895 5.585445 41 H 3.358203 5.068161 4.992417 3.153526 4.414106 42 H 3.376697 6.959489 5.209141 6.904069 5.946091 43 H 2.129267 6.949357 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544660 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353083 7.437944 6.386794 2.556853 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599714 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845873 10.140863 7.356141 5.430061 42 H 10.993068 12.212215 13.901575 11.573630 9.471846 43 H 9.607847 11.095326 13.061145 11.490827 9.186496 44 H 5.523322 6.715891 8.683756 7.987746 5.781768 45 H 4.825218 5.497297 7.203547 6.323028 4.276903 46 H 5.801275 6.804494 8.360301 6.285687 3.968383 47 H 5.430127 6.938932 8.819487 7.495894 5.128473 48 H 6.718468 8.073494 9.858027 7.989857 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713562 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651097 4.329900 47 H 4.721970 6.817007 6.074851 4.767971 4.905319 48 H 3.317000 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770397151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371925089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3445 3304. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000004707 0.000001726 2 9 0.000002560 0.000003758 0.000001739 3 9 -0.000002076 -0.000001708 -0.000000920 4 8 -0.000000808 -0.000001019 -0.000000550 5 7 0.000004092 -0.000001161 0.000000319 6 7 0.000003810 -0.000003091 -0.000000539 7 7 0.000006409 -0.000002540 0.000000111 8 7 -0.000001256 0.000001051 0.000000075 9 7 -0.000003396 -0.000006641 -0.000002933 10 6 0.000005252 -0.000003901 -0.000000596 11 6 0.000005456 -0.000000754 0.000000660 12 6 0.000002700 0.000000585 0.000000600 13 6 0.000000185 0.000000620 0.000000306 14 6 -0.000000882 0.000002802 0.000000837 15 6 -0.000003352 0.000002971 0.000000503 16 6 -0.000000747 0.000002601 0.000000878 17 6 -0.000000430 0.000003245 0.000001123 18 6 -0.000001038 0.000001349 0.000000253 19 6 -0.000002958 -0.000005319 -0.000002360 20 6 -0.000001492 -0.000000418 -0.000000361 21 6 -0.000000969 -0.000000295 -0.000000211 22 6 -0.000001457 -0.000001902 -0.000000897 23 6 -0.000002424 -0.000003686 -0.000001691 24 6 -0.000003046 -0.000003752 -0.000001818 25 6 -0.000002572 -0.000002127 -0.000001222 26 6 0.000000271 0.000000853 0.000000363 27 6 -0.000000887 -0.000000531 -0.000000327 28 6 -0.000000862 -0.000000369 -0.000000306 29 6 0.000000176 0.000001175 0.000000447 30 6 0.000001332 0.000002602 0.000001144 31 6 0.000001319 0.000002465 0.000001067 32 1 0.000005571 -0.000005634 -0.000001116 33 1 0.000005789 0.000000855 0.000001196 34 1 -0.000001133 -0.000001032 -0.000000495 35 1 -0.000000031 0.000004089 0.000001450 36 1 -0.000000072 0.000003902 0.000001376 37 1 -0.000000074 0.000000992 0.000000350 38 1 -0.000000961 -0.000001833 -0.000000786 39 1 -0.000003894 -0.000005097 -0.000002449 40 1 -0.000003045 -0.000002212 -0.000001269 41 1 -0.000001802 -0.000001736 -0.000000908 42 1 0.000000135 0.000001266 0.000000460 43 1 0.000002272 0.000003796 0.000001715 44 1 0.000003427 0.000001984 0.000001269 45 1 0.000002611 0.000000019 0.000000421 46 1 -0.000004170 0.000001579 -0.000000081 47 1 -0.000004132 0.000004365 0.000000885 48 1 -0.000003446 0.000003127 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 43 DE= 2.64D-11 DEPred=-4.53D-12 R=-5.82D+00 Trust test=-5.82D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00185 0.00252 0.00267 0.00322 0.00684 Eigenvalues --- 0.00837 0.01135 0.01383 0.01598 0.01694 Eigenvalues --- 0.01829 0.01882 0.01933 0.02108 0.02124 Eigenvalues --- 0.02183 0.02192 0.02228 0.02239 0.02245 Eigenvalues --- 0.02250 0.02257 0.02269 0.02276 0.02282 Eigenvalues --- 0.02297 0.02311 0.02316 0.02340 0.02511 Eigenvalues --- 0.02589 0.02777 0.03690 0.03931 0.04663 Eigenvalues --- 0.04799 0.04988 0.05424 0.05450 0.05605 Eigenvalues --- 0.05699 0.05900 0.05987 0.06531 0.06895 Eigenvalues --- 0.07489 0.08194 0.08453 0.09593 0.12912 Eigenvalues --- 0.15151 0.15353 0.15804 0.15894 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16071 0.16104 0.16587 0.17163 Eigenvalues --- 0.19226 0.19777 0.20780 0.22028 0.22063 Eigenvalues --- 0.22729 0.22877 0.23106 0.23754 0.23939 Eigenvalues --- 0.24368 0.24471 0.24682 0.24989 0.25016 Eigenvalues --- 0.25183 0.25606 0.25786 0.26318 0.27063 Eigenvalues --- 0.29427 0.29918 0.30418 0.31464 0.32671 Eigenvalues --- 0.33322 0.34050 0.34722 0.34962 0.35022 Eigenvalues --- 0.35092 0.35157 0.35354 0.35832 0.35937 Eigenvalues --- 0.35952 0.35993 0.36034 0.36071 0.36206 Eigenvalues --- 0.36371 0.36488 0.36540 0.36788 0.38252 Eigenvalues --- 0.39238 0.40922 0.41719 0.42488 0.42738 Eigenvalues --- 0.43038 0.43726 0.46135 0.46310 0.46716 Eigenvalues --- 0.47008 0.47348 0.47600 0.47971 0.48402 Eigenvalues --- 0.48846 0.49287 0.50217 0.52095 0.52668 Eigenvalues --- 0.53361 0.53693 0.54595 0.55643 0.60178 Eigenvalues --- 0.63572 0.67312 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.05551064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84548835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.284423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902079 8.102033 6.705064 2 9 0 -1.702561 11.028481 3.033283 3 9 0 2.318818 9.176354 -0.076747 4 8 0 1.178281 8.316391 4.488226 5 7 0 1.080222 11.285388 4.982136 6 7 0 2.363798 11.070257 5.335490 7 7 0 2.163374 13.021380 4.213836 8 7 0 -0.479515 7.325996 6.511642 9 7 0 3.574667 4.013500 12.030615 10 6 0 2.969211 12.138462 4.854018 11 6 0 0.981885 12.445083 4.312212 12 6 0 0.046751 10.313273 5.239723 13 6 0 0.063703 9.133612 4.237819 14 6 0 -1.257058 8.317695 4.394704 15 6 0 -1.259702 7.087769 3.486261 16 6 0 -1.426516 7.894092 5.823189 17 6 0 -2.170231 7.374745 8.071363 18 6 0 -0.876683 7.028117 7.795299 19 6 0 2.819465 4.524382 11.314613 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207160 6.275930 10.079598 22 6 0 0.688098 5.664662 10.935347 23 6 0 1.889303 5.153244 10.433620 24 6 0 2.179072 5.260928 9.070854 25 6 0 1.273976 5.871923 8.223268 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220307 9.175148 1.993046 28 6 0 1.315257 9.632001 0.691714 29 6 0 0.419266 10.535678 0.152277 30 6 0 -0.609692 11.000314 0.959599 31 6 0 -0.701804 10.541723 2.258283 32 1 0 4.029119 12.288343 4.975993 33 1 0 0.044334 12.819367 3.936191 34 1 0 0.998553 7.859063 5.327142 35 1 0 -2.084891 8.972564 4.124029 36 1 0 -2.727228 7.231628 8.980898 37 1 0 -1.123495 6.681925 10.483710 38 1 0 0.467918 5.586077 11.989909 39 1 0 3.106894 4.864942 8.684406 40 1 0 1.491749 5.950177 7.168691 41 1 0 1.938765 8.470452 2.379781 42 1 0 0.529063 10.867684 -0.869144 43 1 0 -1.335770 11.712391 0.596536 44 1 0 -0.907769 10.831034 5.207142 45 1 0 0.197779 9.919851 6.242131 46 1 0 -0.407935 6.452244 3.720848 47 1 0 -2.174140 6.514490 3.626852 48 1 0 -1.195200 7.385567 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381539 3.407039 5.619114 3.011396 0.000000 6 N 6.198028 4.673027 5.734213 3.115619 1.348595 7 N 7.487657 4.506751 5.763461 4.814833 2.185673 8 N 2.551168 5.225248 7.393332 2.797031 4.522052 9 N 9.328763 12.570246 13.221967 9.008061 10.429941 10 C 7.361466 5.135425 5.788742 4.236680 2.076638 11 C 6.298651 3.293732 5.633378 4.137107 1.342893 12 C 3.966410 2.905167 5.892345 2.415087 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753242 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205256 7.104996 2.957268 4.300232 17 C 1.712111 6.241054 9.475709 4.993807 5.949950 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172123 11.460037 12.314811 7.979497 9.425308 20 C 3.975686 7.546533 9.492253 4.775289 6.240486 21 C 4.688787 8.629805 10.860220 6.111169 7.261966 22 C 6.060152 9.845224 11.672936 6.988370 8.196771 23 C 6.749432 10.108655 11.262225 6.771910 8.244786 24 C 6.283863 9.207824 9.951316 5.598028 7.363369 25 C 4.971697 7.898469 8.994510 4.464877 6.312534 26 C 5.203104 2.364142 3.615168 2.348881 2.871530 27 C 6.352067 3.613875 2.343239 2.639157 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739055 3.611813 2.347022 4.929684 4.932186 30 C 6.831211 2.344210 3.602363 4.780324 4.372400 31 C 5.528758 1.356124 4.054720 3.668715 3.338866 32 H 8.279878 6.181710 6.175742 4.913410 3.114795 33 H 6.212991 2.659729 5.877797 4.676257 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130229 10.549193 6.050935 6.849799 37 H 4.411149 8.645041 11.383978 6.626876 7.504370 38 H 6.753999 10.702892 12.724783 8.014642 9.053505 39 H 7.106639 9.646516 9.796282 5.765412 7.683510 40 H 4.914383 7.286590 7.974248 3.589167 5.780558 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892005 43 H 7.266507 2.557343 4.498979 5.744433 5.025220 44 H 3.697092 2.323004 6.408457 3.345426 2.051628 45 H 3.623243 3.890638 6.706699 2.570730 2.056936 46 H 4.224701 4.805284 5.410886 2.565150 5.211981 47 H 3.539149 4.577207 6.402253 3.902248 5.932043 48 H 4.648307 3.725417 4.679275 3.269542 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685968 0.000000 9 N 9.802485 12.009815 7.607107 0.000000 10 C 1.318864 1.356005 6.148272 10.857491 0.000000 11 C 2.201574 1.318223 5.760055 11.721256 2.082555 12 C 2.439447 3.586974 3.289157 9.912091 3.467110 13 C 3.200924 4.418589 2.955136 9.963437 4.225021 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133428 10.287285 6.727850 16 C 4.969140 6.462693 1.301349 8.865831 6.186791 17 C 6.457494 8.095995 2.300788 7.744513 7.710912 18 C 5.735005 7.614987 1.376318 6.843999 7.039720 19 C 8.877275 11.092811 6.465357 1.159306 9.986787 20 C 6.213901 8.285743 2.455675 5.377983 7.509303 21 C 7.218169 9.248119 3.729227 4.819468 8.471441 22 C 7.961584 10.073552 4.867496 3.501175 9.170394 23 C 7.824776 10.033364 5.070904 2.586476 9.005078 24 C 6.909079 9.155079 4.228731 3.501991 8.105954 25 C 6.045631 8.245078 2.849338 4.821079 7.314040 26 C 3.629060 4.166224 4.411392 11.314358 4.264328 27 C 4.008858 4.540351 5.169764 11.529892 4.474937 28 C 4.973196 4.961102 6.512329 12.854694 5.132513 29 C 5.561715 5.071182 7.179929 13.913672 5.583682 30 C 5.291026 4.729129 6.659034 13.743792 5.410215 31 C 4.375668 4.264051 5.336794 12.506173 4.771139 32 H 2.094341 2.144582 6.878291 10.883346 1.077380 33 H 3.224491 2.146678 6.089704 12.471016 3.140215 34 H 3.489374 5.407936 1.967711 8.146242 4.735038 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344564 8.953440 3.340411 7.705258 8.576571 37 H 7.610706 9.502816 4.075152 5.620154 8.844064 38 H 8.829036 10.891538 5.825492 3.482319 10.005556 39 H 7.090371 9.348994 4.862101 3.484376 8.221613 40 H 5.507841 7.693123 2.492083 5.632723 6.770190 41 H 3.959274 4.911736 4.922411 10.755426 4.542902 42 H 6.473389 5.757262 8.248441 14.921773 6.350101 43 H 6.046224 5.200223 7.413643 14.632958 6.069642 44 H 3.282812 3.900794 3.764360 10.636295 4.106706 45 H 2.614779 4.194881 2.694336 8.932798 3.811814 46 H 5.622777 7.071648 2.925251 9.532094 6.709863 47 H 6.653370 7.842078 3.442718 10.484605 7.719395 48 H 5.883873 6.795912 4.133248 11.228452 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477744 17 C 7.055167 4.644151 4.772854 3.903954 4.683437 18 C 6.702962 4.263327 4.239470 3.656740 4.326439 19 C 10.730695 8.837618 8.883706 8.882139 9.192043 20 C 7.543896 5.242755 5.251221 4.913002 5.438440 21 C 8.528483 6.307853 6.508925 6.130996 6.725996 22 C 9.482950 7.379773 7.568379 7.321354 7.829945 23 C 9.563784 7.549667 7.587101 7.508784 7.869207 24 C 8.700001 6.689585 6.544516 6.558749 6.808098 25 C 7.654287 5.489373 5.290291 5.200561 5.507907 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555351 3.568933 28 C 4.597018 4.770495 3.793368 4.696418 4.573076 29 C 4.611662 5.105912 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702610 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565507 33 H 1.077258 2.824838 3.698128 4.708387 5.895267 34 H 4.697014 2.633764 1.919647 2.483458 3.013877 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920496 5.584612 5.822683 4.937015 5.689057 37 H 8.702529 6.485026 6.814056 6.306312 7.010532 38 H 10.308111 8.251592 8.534828 8.253752 8.806349 39 H 9.005014 7.135449 6.874205 7.026174 7.143447 40 H 7.113595 4.984530 4.556707 4.566846 4.735493 41 H 4.521902 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152906 5.413376 6.115617 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180245 4.173879 2.771180 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817118 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828744 7.189098 6.532477 10.539380 7.366115 28 C 6.072041 8.467765 7.876912 11.882609 8.742270 29 C 6.522586 8.911168 8.508717 12.903270 9.519753 30 C 5.828407 8.133709 7.910527 12.685548 9.047989 31 C 4.499301 6.780703 6.560073 11.429122 7.715332 32 H 7.056283 8.494510 7.725630 10.095565 8.029962 33 H 5.475628 7.186645 7.019942 11.443306 8.012808 34 H 2.475530 4.219775 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676577 4.580872 2.144142 41 H 4.849161 7.104824 6.271756 9.807054 6.924385 42 H 7.579832 9.970931 9.580761 13.925780 10.588270 43 H 6.473449 8.682427 8.600894 13.557677 9.809165 44 H 3.045364 4.662993 4.600185 9.537679 5.744838 45 H 2.630123 3.928247 3.453828 7.855850 4.313801 46 H 2.745227 4.783688 4.141559 8.473372 5.015240 47 H 2.699285 4.527000 4.395812 9.380740 5.560390 48 H 3.427759 5.713916 5.375401 10.150875 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708356 9.621409 9.373717 8.144674 7.051939 28 C 10.085303 11.002960 10.737483 9.490123 8.418087 29 C 10.820793 11.835272 11.697761 10.510039 9.360664 30 C 10.278922 11.387229 11.410096 10.320379 9.088976 31 C 8.922704 10.050323 10.128459 9.088309 7.828907 32 H 8.952204 9.515748 9.234400 8.341170 7.701042 33 H 8.978936 10.029578 10.217140 9.383597 8.255788 34 H 5.152271 6.030236 5.847308 4.707368 3.523085 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289035 9.090343 8.710376 7.424907 6.429668 42 H 11.895427 12.901269 12.738036 11.530906 10.401176 43 H 10.988964 12.147513 12.255273 11.215594 9.954339 44 H 6.706762 7.877215 8.208348 7.448687 6.200791 45 H 5.307381 6.354000 6.568894 5.799375 4.633446 46 H 6.364362 7.339657 7.212906 6.060892 4.841217 47 H 6.750100 7.894853 8.043423 7.082304 5.781819 48 H 7.781497 8.868923 8.852978 7.736362 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145813 5.725055 6.274641 6.269690 33 H 3.384839 4.294073 4.722413 4.435517 3.549197 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235099 8.257746 9.529640 9.937893 9.111981 37 H 8.324845 9.154286 10.513498 11.134183 10.470013 38 H 10.034904 10.648230 12.030657 12.830840 12.334624 39 H 8.106714 8.179938 9.477233 10.591403 10.541748 40 H 5.850880 6.104213 7.452396 8.450272 8.274827 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360022 3.612572 4.717616 5.485744 5.324485 47 H 3.996331 4.612016 5.523568 5.913406 5.448335 48 H 2.664196 3.039436 3.796022 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728723 0.000000 33 H 2.925707 4.152312 0.000000 34 H 4.416534 5.378304 5.239265 0.000000 35 H 2.802891 7.007236 4.400770 3.492133 0.000000 36 H 7.762256 9.341191 8.022061 5.255954 5.199291 37 H 9.095797 9.397675 9.049974 5.699029 6.827654 38 H 10.983225 10.334289 10.833388 7.059781 8.936285 39 H 9.382275 8.349233 9.756931 4.968006 8.038920 40 H 7.071497 7.170670 7.728509 2.697849 5.585440 41 H 3.358203 5.068154 4.992429 3.153527 4.414105 42 H 3.376697 6.959475 5.209153 6.904070 5.946092 43 H 2.129267 6.949345 3.779335 6.532674 4.528911 44 H 2.970167 5.152673 2.544659 3.532856 2.452073 45 H 4.131225 4.678891 3.707844 2.392757 3.254888 46 H 4.353079 7.437936 6.386797 2.556859 3.053972 47 H 4.501040 8.581257 6.690949 3.842505 2.509437 48 H 3.199725 7.599710 5.770394 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845899 10.140886 7.356122 5.430033 42 H 10.993073 12.212240 13.901595 11.573610 9.471822 43 H 9.607857 11.095353 13.061162 11.490799 9.186468 44 H 5.523349 6.715937 8.683779 7.987686 5.781706 45 H 4.825252 5.497356 7.203577 6.322955 4.276819 46 H 5.801266 6.804490 8.360307 6.285735 3.968437 47 H 5.430101 6.938904 8.819475 7.495945 5.128529 48 H 6.718455 8.073489 9.858031 7.989895 5.623933 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373222 6.437554 6.188000 4.651097 4.329902 47 H 4.721966 6.817007 6.074854 4.767973 4.905320 48 H 3.317001 5.104607 4.705760 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768387133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369915126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004764 0.000001657 2 9 0.000002534 0.000003768 0.000001751 3 9 -0.000002079 -0.000001699 -0.000000920 4 8 -0.000000927 -0.000001027 -0.000000440 5 7 0.000004033 -0.000001016 0.000000236 6 7 0.000003959 -0.000003195 -0.000000472 7 7 0.000006148 -0.000002557 0.000000001 8 7 -0.000001255 0.000000985 0.000000252 9 7 -0.000003320 -0.000006699 -0.000002872 10 6 0.000005280 -0.000004007 -0.000000505 11 6 0.000005486 -0.000000557 0.000000655 12 6 0.000002622 0.000000470 0.000000580 13 6 0.000000416 0.000000763 0.000000304 14 6 -0.000000923 0.000002734 0.000000870 15 6 -0.000003306 0.000002942 0.000000493 16 6 -0.000000927 0.000002639 0.000000730 17 6 -0.000000224 0.000003236 0.000001117 18 6 -0.000001042 0.000001251 0.000000320 19 6 -0.000003076 -0.000005256 -0.000002446 20 6 -0.000001538 -0.000000345 -0.000000402 21 6 -0.000000890 -0.000000325 -0.000000279 22 6 -0.000001336 -0.000001898 -0.000000911 23 6 -0.000002514 -0.000003634 -0.000001693 24 6 -0.000003118 -0.000003776 -0.000001811 25 6 -0.000002574 -0.000002148 -0.000001124 26 6 0.000000197 0.000000883 0.000000293 27 6 -0.000000936 -0.000000482 -0.000000329 28 6 -0.000000893 -0.000000346 -0.000000301 29 6 0.000000155 0.000001173 0.000000469 30 6 0.000001371 0.000002563 0.000001134 31 6 0.000001452 0.000002353 0.000001073 32 1 0.000005596 -0.000005615 -0.000001097 33 1 0.000005880 0.000000762 0.000001216 34 1 -0.000001100 -0.000000979 -0.000000566 35 1 -0.000000038 0.000004102 0.000001458 36 1 -0.000000061 0.000003885 0.000001388 37 1 -0.000000089 0.000001056 0.000000362 38 1 -0.000000937 -0.000001814 -0.000000825 39 1 -0.000003919 -0.000005119 -0.000002438 40 1 -0.000003069 -0.000002240 -0.000001278 41 1 -0.000001791 -0.000001732 -0.000000901 42 1 0.000000137 0.000001262 0.000000477 43 1 0.000002257 0.000003806 0.000001710 44 1 0.000003459 0.000001961 0.000001277 45 1 0.000002625 0.000000033 0.000000414 46 1 -0.000004210 0.000001584 -0.000000091 47 1 -0.000004152 0.000004362 0.000000881 48 1 -0.000003438 0.000003130 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 44 DE= -3.18D-12 DEPred=-1.28D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00207 0.00240 0.00269 0.00311 0.00677 Eigenvalues --- 0.00832 0.01138 0.01391 0.01609 0.01694 Eigenvalues --- 0.01832 0.01885 0.01933 0.02109 0.02124 Eigenvalues --- 0.02183 0.02192 0.02227 0.02241 0.02245 Eigenvalues --- 0.02250 0.02257 0.02267 0.02277 0.02282 Eigenvalues --- 0.02297 0.02311 0.02316 0.02341 0.02513 Eigenvalues --- 0.02595 0.02779 0.03689 0.03939 0.04667 Eigenvalues --- 0.04768 0.04990 0.05422 0.05449 0.05606 Eigenvalues --- 0.05699 0.05907 0.05975 0.06532 0.06902 Eigenvalues --- 0.07506 0.08233 0.08433 0.09594 0.12916 Eigenvalues --- 0.15133 0.15343 0.15788 0.15897 0.15982 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16070 0.16100 0.16577 0.17167 Eigenvalues --- 0.19232 0.19823 0.20728 0.22031 0.22062 Eigenvalues --- 0.22743 0.22865 0.23109 0.23754 0.23942 Eigenvalues --- 0.24383 0.24472 0.24689 0.24989 0.25016 Eigenvalues --- 0.25192 0.25592 0.25781 0.26336 0.27032 Eigenvalues --- 0.29419 0.29911 0.30425 0.31480 0.32645 Eigenvalues --- 0.33316 0.34042 0.34729 0.34963 0.35022 Eigenvalues --- 0.35088 0.35147 0.35356 0.35833 0.35938 Eigenvalues --- 0.35952 0.35993 0.36035 0.36070 0.36203 Eigenvalues --- 0.36370 0.36487 0.36542 0.36803 0.38321 Eigenvalues --- 0.39246 0.40921 0.41711 0.42482 0.42743 Eigenvalues --- 0.43036 0.43718 0.46137 0.46323 0.46694 Eigenvalues --- 0.47020 0.47347 0.47597 0.47965 0.48396 Eigenvalues --- 0.48845 0.49266 0.50174 0.52129 0.52663 Eigenvalues --- 0.53359 0.53691 0.54590 0.55659 0.60193 Eigenvalues --- 0.63567 0.67491 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.81861094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06705394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 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D102 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.441500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102062 6.705072 2 9 0 -1.702572 11.028465 3.033270 3 9 0 2.318841 9.176368 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080202 11.285401 4.982139 6 7 0 2.363776 11.070284 5.335510 7 7 0 2.163346 13.021397 4.213840 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574654 4.013457 12.030598 10 6 0 2.969184 12.138491 4.854038 11 6 0 0.981862 12.445091 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257052 8.317688 4.394702 15 6 0 -1.259681 7.087758 3.486263 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170216 7.374775 8.071372 18 6 0 -0.876676 7.028124 7.795301 19 6 0 2.819456 4.524349 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207129 6.275980 10.079606 22 6 0 0.688126 5.664702 10.935352 23 6 0 1.889298 5.153222 10.433611 24 6 0 2.179040 5.260856 9.070835 25 6 0 1.273948 5.871862 8.223253 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993053 28 6 0 1.315272 9.632007 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000302 0.959592 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029089 12.288383 4.976024 33 1 0 0.044311 12.819362 3.936171 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084889 8.972549 4.124019 36 1 0 -2.727208 7.231672 8.980912 37 1 0 -1.123438 6.682026 10.483727 38 1 0 0.467967 5.586157 11.989921 39 1 0 3.106838 4.864822 8.684378 40 1 0 1.491699 5.950078 7.168668 41 1 0 1.938783 8.470469 2.379794 42 1 0 0.529074 10.867679 -0.869145 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907788 10.831031 5.207133 45 1 0 0.197762 9.919859 6.242131 46 1 0 -0.407913 6.452239 3.720860 47 1 0 -2.174117 6.514474 3.626849 48 1 0 -1.195172 7.385552 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381504 3.407043 5.619114 3.011395 0.000000 6 N 6.197992 4.673033 5.734223 3.115623 1.348595 7 N 7.487622 4.506756 5.763458 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221960 9.008062 10.429969 10 C 7.361429 5.135432 5.788750 4.236681 2.076638 11 C 6.298617 3.293735 5.633370 4.137103 1.342893 12 C 3.966378 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753261 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475707 4.993798 5.949922 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460048 12.314804 7.979498 9.425333 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629793 10.860204 6.111149 7.261935 22 C 6.060153 9.845217 11.672920 6.988355 8.196751 23 C 6.749431 10.108663 11.262219 6.771910 8.244805 24 C 6.283861 9.207846 9.951322 5.598045 7.363425 25 C 4.971694 7.898490 8.994518 4.464896 6.312587 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279841 6.181718 6.175755 4.913412 3.114795 33 H 6.212959 2.659726 5.877780 4.676249 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549191 6.050925 6.849765 37 H 4.411150 8.645013 11.383953 6.626844 7.504303 38 H 6.754001 10.702877 12.724761 8.014619 9.053465 39 H 7.106636 9.646550 9.796298 5.765444 7.683597 40 H 4.914378 7.286625 7.974269 3.589213 5.780649 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266496 2.557342 4.498978 5.744434 5.025224 44 H 3.697057 2.323004 6.408455 3.345426 2.051628 45 H 3.623206 3.890638 6.706699 2.570730 2.056936 46 H 4.224717 4.805285 5.410896 2.565153 5.211983 47 H 3.539180 4.577204 6.402256 3.902250 5.932043 48 H 4.648325 3.725418 4.679277 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802513 12.009850 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857523 0.000000 11 C 2.201574 1.318223 5.760064 11.721288 2.082555 12 C 2.439447 3.586973 3.289167 9.912113 3.467110 13 C 3.200927 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008932 5.715820 15 C 5.692948 6.888727 3.133417 10.287263 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457461 8.095965 2.300788 7.744512 7.710879 18 C 5.734993 7.614980 1.376318 6.843998 7.039710 19 C 8.877299 11.092840 6.465356 1.159306 9.986814 20 C 6.213901 8.285747 2.455675 5.377982 7.509304 21 C 7.218127 9.248082 3.729223 4.819468 8.471397 22 C 7.961555 10.073528 4.867494 3.501175 9.170363 23 C 7.824793 10.033386 5.070903 2.586476 9.005098 24 C 6.909142 9.155143 4.228731 3.501991 8.106021 25 C 6.045690 8.245136 2.849339 4.821079 7.314101 26 C 3.629068 4.166224 4.411394 11.314361 4.264334 27 C 4.008867 4.540348 5.169765 11.529890 4.474943 28 C 4.973206 4.961101 6.512329 12.854691 5.132521 29 C 5.561726 5.071184 7.179930 13.913672 5.583692 30 C 5.291036 4.729133 6.659036 13.743797 5.410225 31 C 4.375676 4.264054 5.336796 12.506180 4.771147 32 H 2.094341 2.144582 6.878298 10.883379 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489380 5.407937 1.967712 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344523 8.953403 3.340411 7.705255 8.576529 37 H 7.610625 9.502740 4.075146 5.620155 8.843979 38 H 8.828983 10.891490 5.825489 3.482319 10.005499 39 H 7.090473 9.349096 4.862103 3.484375 8.221722 40 H 5.507948 7.693222 2.492086 5.632723 6.770297 41 H 3.959282 4.911731 4.922411 10.755420 4.542906 42 H 6.473401 5.757263 8.248441 14.921773 6.350112 43 H 6.046234 5.200229 7.413645 14.632965 6.069652 44 H 3.282811 3.900795 3.764371 10.636319 4.106706 45 H 2.614776 4.194881 2.694348 8.932824 3.811812 46 H 5.622783 7.071651 2.925235 9.532064 6.709869 47 H 6.653374 7.842078 3.442707 10.484582 7.719397 48 H 5.883877 6.795912 4.133238 11.228428 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326437 19 C 10.730723 8.837637 8.883711 8.882136 9.192022 20 C 7.543902 5.242760 5.251221 4.913000 5.438431 21 C 8.528454 6.307830 6.508909 6.130991 6.725996 22 C 9.482932 7.379760 7.568368 7.321349 7.829940 23 C 9.563806 7.549683 7.587104 7.508781 7.869189 24 C 8.700058 6.689629 6.544536 6.558748 6.808070 25 C 7.654341 5.489416 5.290312 5.200561 5.507880 26 C 3.286689 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597012 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920464 5.584584 5.822671 4.937015 5.689070 37 H 8.702463 6.484975 6.814026 6.306304 7.010541 38 H 10.308073 8.251565 8.534809 8.253746 8.806349 39 H 9.005103 7.135514 6.874237 7.026175 7.143411 40 H 7.113684 4.984603 4.556748 4.566848 4.735453 41 H 4.521895 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261831 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876909 11.882606 8.742267 29 C 6.522585 8.911163 8.508714 12.903270 9.519752 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715332 32 H 7.056278 8.494475 7.725618 10.095592 8.029960 33 H 5.475623 7.186623 7.019939 11.443334 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271753 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682419 8.600891 13.557683 9.809165 44 H 3.045360 4.662971 4.600183 9.537701 5.744845 45 H 2.630117 3.928218 3.453821 7.855874 4.313807 46 H 2.745225 4.783696 4.141552 8.473344 5.015225 47 H 2.699288 4.527021 4.395813 9.380718 5.560383 48 H 3.427760 5.713925 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054904 9.002527 7.889291 6.678367 27 C 8.708340 9.621395 9.373714 8.144686 7.051952 28 C 10.085288 11.002946 10.737480 9.490134 8.418098 29 C 10.820779 11.835259 11.697761 10.510051 9.360677 30 C 10.278908 11.387219 11.410099 10.320395 9.088992 31 C 8.922690 10.050313 10.128463 9.088327 7.828925 32 H 8.952155 9.515712 9.234419 8.341240 7.701106 33 H 8.978913 10.029566 10.217163 9.383649 8.255837 34 H 5.152254 6.030222 5.847308 4.707384 3.523104 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710371 7.424916 6.429679 42 H 11.895413 12.901256 12.738035 11.530917 10.401188 43 H 10.988951 12.147504 12.255278 11.215611 9.954356 44 H 6.706743 7.877207 8.208367 7.448728 6.200831 45 H 5.307354 6.353986 6.568914 5.799426 4.633498 46 H 6.364357 7.339646 7.212881 6.060854 4.841181 47 H 6.750110 7.894856 8.043404 7.082268 5.781784 48 H 7.781494 8.868915 8.852958 7.736334 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145823 5.725068 6.274655 6.269703 33 H 3.384828 4.294059 4.722397 4.435503 3.549186 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324816 9.154259 10.513472 11.134156 10.469986 38 H 10.034884 10.648208 12.030635 12.830820 12.334606 39 H 8.106743 8.179961 9.477254 10.591426 10.541776 40 H 5.850914 6.104242 7.452421 8.450298 8.274856 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612019 5.523570 5.913407 5.448334 48 H 2.664197 3.039437 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762246 9.341146 8.022034 5.255944 5.199292 37 H 9.095768 9.397583 9.049919 5.699001 6.827647 38 H 10.983207 10.334223 10.833358 7.059760 8.936282 39 H 9.382305 8.349352 9.757010 4.968035 8.038925 40 H 7.071529 7.170784 7.728586 2.697896 5.585445 41 H 3.358203 5.068162 4.992415 3.153526 4.414106 42 H 3.376697 6.959491 5.209138 6.904069 5.946092 43 H 2.129267 6.949359 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353083 7.437943 6.386793 2.556854 3.053973 47 H 4.501038 8.581262 6.690943 3.842502 2.509436 48 H 3.199727 7.599715 5.770386 3.655817 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687323 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285359 4.942160 2.466542 0.000000 41 H 8.178072 8.845873 10.140863 7.356142 5.430062 42 H 10.993068 12.212215 13.901575 11.573631 9.471847 43 H 9.607847 11.095326 13.061145 11.490828 9.186496 44 H 5.523322 6.715891 8.683756 7.987747 5.781770 45 H 4.825217 5.497297 7.203547 6.323029 4.276904 46 H 5.801275 6.804495 8.360301 6.285688 3.968384 47 H 5.430126 6.938932 8.819487 7.495894 5.128473 48 H 6.718468 8.073494 9.858028 7.989858 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373232 6.437561 6.188005 4.651098 4.329901 47 H 4.721970 6.817007 6.074852 4.767971 4.905319 48 H 3.317001 5.104609 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770140322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371668264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2371 620. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004695 0.000001731 2 9 0.000002564 0.000003755 0.000001732 3 9 -0.000002064 -0.000001714 -0.000000928 4 8 -0.000000783 -0.000000997 -0.000000574 5 7 0.000004091 -0.000001199 0.000000327 6 7 0.000003779 -0.000003071 -0.000000525 7 7 0.000006430 -0.000002522 0.000000146 8 7 -0.000001253 0.000001040 0.000000066 9 7 -0.000003390 -0.000006643 -0.000002925 10 6 0.000005267 -0.000003891 -0.000000646 11 6 0.000005454 -0.000000787 0.000000665 12 6 0.000002694 0.000000599 0.000000591 13 6 0.000000160 0.000000596 0.000000298 14 6 -0.000000868 0.000002826 0.000000837 15 6 -0.000003366 0.000002984 0.000000497 16 6 -0.000000761 0.000002615 0.000000873 17 6 -0.000000451 0.000003235 0.000001126 18 6 -0.000001025 0.000001372 0.000000277 19 6 -0.000002968 -0.000005309 -0.000002378 20 6 -0.000001500 -0.000000424 -0.000000371 21 6 -0.000000975 -0.000000294 -0.000000200 22 6 -0.000001468 -0.000001906 -0.000000895 23 6 -0.000002413 -0.000003697 -0.000001684 24 6 -0.000003034 -0.000003750 -0.000001813 25 6 -0.000002575 -0.000002120 -0.000001227 26 6 0.000000260 0.000000842 0.000000370 27 6 -0.000000888 -0.000000535 -0.000000312 28 6 -0.000000867 -0.000000360 -0.000000300 29 6 0.000000181 0.000001168 0.000000438 30 6 0.000001323 0.000002604 0.000001159 31 6 0.000001323 0.000002472 0.000001067 32 1 0.000005569 -0.000005635 -0.000001117 33 1 0.000005789 0.000000861 0.000001198 34 1 -0.000001142 -0.000001053 -0.000000483 35 1 -0.000000028 0.000004083 0.000001450 36 1 -0.000000076 0.000003904 0.000001374 37 1 -0.000000069 0.000000983 0.000000350 38 1 -0.000000964 -0.000001832 -0.000000786 39 1 -0.000003894 -0.000005094 -0.000002452 40 1 -0.000003040 -0.000002209 -0.000001276 41 1 -0.000001805 -0.000001738 -0.000000908 42 1 0.000000134 0.000001267 0.000000458 43 1 0.000002273 0.000003796 0.000001715 44 1 0.000003420 0.000001989 0.000001273 45 1 0.000002618 0.000000023 0.000000419 46 1 -0.000004158 0.000001574 -0.000000072 47 1 -0.000004125 0.000004371 0.000000883 48 1 -0.000003446 0.000003125 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 45 DE= -4.18D-11 DEPred=-1.44D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00257 0.00269 0.00329 0.00684 Eigenvalues --- 0.00839 0.01136 0.01384 0.01599 0.01694 Eigenvalues --- 0.01831 0.01882 0.01933 0.02108 0.02124 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02245 Eigenvalues --- 0.02251 0.02257 0.02270 0.02278 0.02282 Eigenvalues --- 0.02297 0.02311 0.02316 0.02340 0.02511 Eigenvalues --- 0.02591 0.02777 0.03692 0.03937 0.04664 Eigenvalues --- 0.04809 0.04987 0.05424 0.05451 0.05606 Eigenvalues --- 0.05700 0.05895 0.05993 0.06531 0.06897 Eigenvalues --- 0.07497 0.08199 0.08453 0.09596 0.12911 Eigenvalues --- 0.15164 0.15332 0.15808 0.15895 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16033 0.16072 0.16105 0.16597 0.17172 Eigenvalues --- 0.19228 0.19783 0.20787 0.22031 0.22062 Eigenvalues --- 0.22728 0.22881 0.23113 0.23757 0.23942 Eigenvalues --- 0.24382 0.24474 0.24680 0.24989 0.25016 Eigenvalues --- 0.25199 0.25611 0.25787 0.26325 0.27078 Eigenvalues --- 0.29447 0.29924 0.30428 0.31494 0.32661 Eigenvalues --- 0.33321 0.34049 0.34728 0.34963 0.35022 Eigenvalues --- 0.35091 0.35155 0.35356 0.35832 0.35938 Eigenvalues --- 0.35952 0.35993 0.36035 0.36073 0.36206 Eigenvalues --- 0.36373 0.36489 0.36544 0.36795 0.38271 Eigenvalues --- 0.39262 0.40937 0.41733 0.42504 0.42738 Eigenvalues --- 0.43041 0.43727 0.46136 0.46311 0.46713 Eigenvalues --- 0.46996 0.47346 0.47601 0.47979 0.48402 Eigenvalues --- 0.48845 0.49299 0.50229 0.52092 0.52675 Eigenvalues --- 0.53368 0.53696 0.54605 0.55648 0.60179 Eigenvalues --- 0.63566 0.67352 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.26171556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77033987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.984211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102022 6.705060 2 9 0 -1.702558 11.028486 3.033287 3 9 0 2.318812 9.176352 -0.076750 4 8 0 1.178280 8.316387 4.488222 5 7 0 1.080228 11.285384 4.982135 6 7 0 2.363804 11.070248 5.335485 7 7 0 2.163382 13.021374 4.213836 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574670 4.013514 12.030620 10 6 0 2.969218 12.138453 4.854013 11 6 0 0.981892 12.445081 4.312215 12 6 0 0.046755 10.313271 5.239723 13 6 0 0.063703 9.133611 4.237819 14 6 0 -1.257060 8.317697 4.394705 15 6 0 -1.259708 7.087771 3.486259 16 6 0 -1.426517 7.894091 5.823189 17 6 0 -2.170235 7.374735 8.071360 18 6 0 -0.876685 7.028114 7.795298 19 6 0 2.819467 4.524393 11.314617 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207168 6.275919 10.079596 22 6 0 0.688092 5.664655 10.935346 23 6 0 1.889304 5.153250 10.433623 24 6 0 2.179080 5.260945 9.070859 25 6 0 1.273982 5.871936 8.223271 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993044 28 6 0 1.315253 9.632000 0.691712 29 6 0 0.419264 10.535680 0.152278 30 6 0 -0.609692 11.000318 0.959601 31 6 0 -0.701803 10.541726 2.258285 32 1 0 4.029127 12.288330 4.975985 33 1 0 0.044340 12.819369 3.936197 34 1 0 0.998552 7.859061 5.327140 35 1 0 -2.084892 8.972567 4.124031 36 1 0 -2.727234 7.231614 8.980893 37 1 0 -1.123508 6.681904 10.483706 38 1 0 0.467907 5.586062 11.989907 39 1 0 3.106907 4.864970 8.684414 40 1 0 1.491760 5.950198 7.168696 41 1 0 1.938761 8.470448 2.379778 42 1 0 0.529061 10.867687 -0.869143 43 1 0 -1.335768 11.712397 0.596540 44 1 0 -0.907764 10.831034 5.207145 45 1 0 0.197784 9.919847 6.242131 46 1 0 -0.407940 6.452246 3.720843 47 1 0 -2.174145 6.514493 3.626853 48 1 0 -1.195210 7.385571 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846130 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783234 0.000000 5 N 5.381549 3.407038 5.619113 3.011397 0.000000 6 N 6.198038 4.673025 5.734210 3.115618 1.348595 7 N 7.487667 4.506750 5.763462 4.814834 2.185673 8 N 2.551168 5.225247 7.393333 2.797031 4.522049 9 N 9.328764 12.570242 13.221970 9.008061 10.429932 10 C 7.361476 5.135423 5.788739 4.236680 2.076638 11 C 6.298661 3.293732 5.633379 4.137108 1.342893 12 C 3.966419 2.905166 5.892344 2.415088 1.442020 13 C 3.993413 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065992 5.789478 2.437134 3.822977 15 C 3.753237 3.991307 5.464706 2.908128 5.033179 16 C 1.731539 4.205256 7.104996 2.957268 4.300234 17 C 1.712111 6.241057 9.475709 4.993809 5.949958 18 C 2.538531 6.273898 8.763292 4.101131 5.465139 19 C 8.172123 11.460034 12.314813 7.979497 9.425300 20 C 3.975686 7.546532 9.492254 4.775290 6.240484 21 C 4.688787 8.629807 10.860224 6.111173 7.261972 22 C 6.060152 9.845224 11.672940 6.988374 8.196773 23 C 6.749432 10.108652 11.262227 6.771911 8.244779 24 C 6.283864 9.207818 9.951316 5.598025 7.363355 25 C 4.971697 7.898464 8.994509 4.464873 6.312521 26 C 5.203107 2.364142 3.615168 2.348881 2.871530 27 C 6.352068 3.613875 2.343240 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020334 4.603981 29 C 7.739057 3.611814 2.347022 4.929684 4.932185 30 C 6.831214 2.344210 3.602363 4.780324 4.372399 31 C 5.528761 1.356124 4.054720 3.668715 3.338866 32 H 8.279889 6.181708 6.175737 4.913409 3.114795 33 H 6.213000 2.659730 5.877801 4.676259 2.126067 34 H 4.143990 4.754263 5.716675 0.972230 3.444618 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130233 10.549194 6.050939 6.849809 37 H 4.411148 8.645046 11.383983 6.626883 7.504383 38 H 6.753999 10.702894 12.724788 8.014647 9.053511 39 H 7.106639 9.646508 9.796280 5.765406 7.683489 40 H 4.914384 7.286582 7.974244 3.589158 5.780537 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.892004 43 H 7.266510 2.557343 4.498979 5.744433 5.025218 44 H 3.697102 2.323003 6.408457 3.345427 2.051627 45 H 3.623254 3.890638 6.706699 2.570730 2.056937 46 H 4.224698 4.805282 5.410882 2.565148 5.211979 47 H 3.539139 4.577210 6.402253 3.902247 5.932043 48 H 4.648302 3.725416 4.679276 3.269544 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846362 6.685965 0.000000 9 N 9.802476 12.009804 7.607108 0.000000 10 C 1.318864 1.356005 6.148270 10.857481 0.000000 11 C 2.201574 1.318223 5.760052 11.721246 2.082555 12 C 2.439447 3.586974 3.289154 9.912084 3.467110 13 C 3.200922 4.418589 2.955135 9.963435 4.225020 14 C 4.644595 5.818652 2.463629 10.008936 5.715817 15 C 5.692943 6.888727 3.133432 10.287292 6.727849 16 C 4.969142 6.462695 1.301349 8.865831 6.186792 17 C 6.457503 8.096003 2.300788 7.744514 7.710922 18 C 5.735007 7.614989 1.376318 6.843999 7.039723 19 C 8.877267 11.092801 6.465357 1.159306 9.986778 20 C 6.213900 8.285741 2.455675 5.377983 7.509303 21 C 7.218177 9.248125 3.729227 4.819468 8.471449 22 C 7.961589 10.073555 4.867497 3.501175 9.170398 23 C 7.824770 10.033356 5.070904 2.586476 9.005071 24 C 6.909063 9.155063 4.228731 3.501991 8.105937 25 C 6.045616 8.245063 2.849337 4.821079 7.314025 26 C 3.629058 4.166224 4.411391 11.314357 4.264326 27 C 4.008855 4.540351 5.169764 11.529892 4.474934 28 C 4.973192 4.961102 6.512329 12.854695 5.132509 29 C 5.561712 5.071181 7.179929 13.913672 5.583678 30 C 5.291023 4.729127 6.659034 13.743790 5.410212 31 C 4.375665 4.264050 5.336793 12.506171 4.771136 32 H 2.094341 2.144582 6.878288 10.883335 1.077380 33 H 3.224491 2.146678 6.089701 12.471006 3.140215 34 H 3.489371 5.407934 1.967711 8.146242 4.735036 35 H 5.065450 5.869304 3.314982 10.914990 6.008305 36 H 7.344575 8.953451 3.340411 7.705258 8.576583 37 H 7.610722 9.502831 4.075153 5.620154 8.844081 38 H 8.829046 10.891546 5.825493 3.482319 10.005566 39 H 7.090346 9.348970 4.862101 3.484376 8.221586 40 H 5.507816 7.693101 2.492082 5.632723 6.770165 41 H 3.959271 4.911736 4.922411 10.755427 4.542900 42 H 6.473385 5.757260 8.248441 14.921773 6.350097 43 H 6.046221 5.200221 7.413643 14.632955 6.069638 44 H 3.282812 3.900793 3.764357 10.636287 4.106707 45 H 2.614780 4.194881 2.694332 8.932790 3.811815 46 H 5.622774 7.071647 2.925257 9.532104 6.709860 47 H 6.653369 7.842079 3.442720 10.484611 7.719394 48 H 5.883873 6.795913 4.133252 11.228461 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504109 1.499575 2.477744 17 C 7.055174 4.644158 4.772856 3.903954 4.683434 18 C 6.702963 4.263328 4.239470 3.656740 4.326440 19 C 10.730686 8.837611 8.883704 8.882140 9.192049 20 C 7.543894 5.242754 5.251221 4.913003 5.438443 21 C 8.528488 6.307857 6.508928 6.130997 6.725997 22 C 9.482951 7.379774 7.568381 7.321355 7.829948 23 C 9.563777 7.549662 7.587100 7.508785 7.869213 24 C 8.699986 6.689574 6.544512 6.558750 6.808106 25 C 7.654274 5.489362 5.290286 5.200561 5.507914 26 C 3.286694 2.527580 1.516864 2.516092 3.004559 27 C 4.015952 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573075 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824839 3.698130 4.708388 5.895269 34 H 4.697013 2.633763 1.919646 2.483459 3.013879 35 H 4.636693 2.754301 2.157624 1.089690 2.154098 36 H 7.920506 5.584619 5.822686 4.937014 5.689053 37 H 8.702541 6.485036 6.814062 6.306313 7.010530 38 H 10.308117 8.251597 8.534832 8.253753 8.806350 39 H 9.004993 7.135433 6.874198 7.026175 7.143457 40 H 7.113575 4.984514 4.556699 4.566847 4.735503 41 H 4.521904 3.892939 2.721754 3.781076 3.655995 42 H 5.435043 6.152905 5.413376 6.115617 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664382 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180244 4.173878 2.771178 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736606 27 C 4.828744 7.189100 6.532478 10.539381 7.366116 28 C 6.072041 8.467767 7.876913 11.882610 8.742271 29 C 6.522586 8.911169 8.508717 12.903270 9.519754 30 C 5.828407 8.133711 7.910528 12.685546 9.047989 31 C 4.499302 6.780705 6.560074 11.429120 7.715332 32 H 7.056285 8.494520 7.725633 10.095556 8.029961 33 H 5.475629 7.186651 7.019942 11.443296 8.012805 34 H 2.475531 4.219778 3.209173 7.091235 3.807386 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031665 2.676577 4.580872 2.144142 41 H 4.849161 7.104825 6.271757 9.807056 6.924386 42 H 7.579833 9.970933 9.580761 13.925780 10.588271 43 H 6.473450 8.682429 8.600895 13.557675 9.809164 44 H 3.045365 4.663000 4.600186 9.537672 5.744836 45 H 2.630124 3.928255 3.453829 7.855843 4.313798 46 H 2.745228 4.783688 4.141562 8.473381 5.015246 47 H 2.699283 4.526993 4.395810 9.380745 5.560390 48 H 3.427759 5.713913 5.375402 10.150883 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054918 9.002524 7.889271 6.678347 27 C 8.708359 9.621412 9.373718 8.144672 7.051937 28 C 10.085307 11.002963 10.737484 9.490122 8.418086 29 C 10.820796 11.835274 11.697762 10.510037 9.360662 30 C 10.278924 11.387231 11.410095 10.320376 9.088973 31 C 8.922706 10.050324 10.128458 9.088305 7.828903 32 H 8.952214 9.515754 9.234393 8.341152 7.701027 33 H 8.978939 10.029578 10.217133 9.383583 8.255776 34 H 5.152275 6.030239 5.847308 4.707365 3.523081 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910539 4.235529 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289039 9.090347 8.710377 7.424906 6.429667 42 H 11.895430 12.901271 12.738036 11.530904 10.401175 43 H 10.988966 12.147514 12.255272 11.215590 9.954336 44 H 6.706765 7.877215 8.208343 7.448676 6.200781 45 H 5.307385 6.354001 6.568888 5.799362 4.633433 46 H 6.364366 7.339663 7.212915 6.060903 4.841228 47 H 6.750097 7.894853 8.043427 7.082312 5.781827 48 H 7.781499 8.868927 8.852984 7.736371 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145809 5.725050 6.274636 6.269685 33 H 3.384843 4.294077 4.722417 4.435521 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037525 36 H 7.235102 8.257748 9.529642 9.937894 9.111983 37 H 8.324850 9.154291 10.513504 11.134188 10.470018 38 H 10.034908 10.648234 12.030661 12.830844 12.334627 39 H 8.106709 8.179934 9.477229 10.591399 10.541742 40 H 5.850874 6.104208 7.452391 8.450267 8.274821 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360020 3.612568 4.717612 5.485741 5.324483 47 H 3.996332 4.612016 5.523568 5.913408 5.448337 48 H 2.664198 3.039438 3.796023 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728720 0.000000 33 H 2.925710 4.152312 0.000000 34 H 4.416534 5.378301 5.239265 0.000000 35 H 2.802891 7.007235 4.400772 3.492133 0.000000 36 H 7.762259 9.341204 8.022068 5.255957 5.199291 37 H 9.095802 9.397694 9.049984 5.699036 6.827654 38 H 10.983228 10.334301 10.833391 7.059785 8.936286 39 H 9.382268 8.349204 9.756912 4.968000 8.038919 40 H 7.071491 7.170644 7.728491 2.697839 5.585440 41 H 3.358203 5.068151 4.992433 3.153527 4.414105 42 H 3.376697 6.959469 5.209156 6.904070 5.946092 43 H 2.129267 6.949341 3.779338 6.532674 4.528912 44 H 2.970167 5.152674 2.544658 3.532855 2.452073 45 H 4.131225 4.678892 3.707843 2.392756 3.254888 46 H 4.353076 7.437932 6.386798 2.556861 3.053972 47 H 4.501042 8.581256 6.690952 3.842505 2.509438 48 H 3.199726 7.599709 5.770397 3.655829 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845905 10.140891 7.356118 5.430028 42 H 10.993075 12.212246 13.901599 11.573606 9.471818 43 H 9.607859 11.095357 13.061165 11.490793 9.186462 44 H 5.523357 6.715945 8.683782 7.987672 5.781691 45 H 4.825261 5.497367 7.203581 6.322936 4.276799 46 H 5.801264 6.804491 8.360312 6.285749 3.968452 47 H 5.430093 6.938897 8.819472 7.495956 5.128542 48 H 6.718451 8.073488 9.858034 7.989906 5.623944 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713561 0.000000 45 H 4.477671 7.181808 6.118636 1.767397 0.000000 46 H 3.373218 6.437551 6.187998 4.651097 4.329902 47 H 4.721965 6.817009 6.074857 4.767973 4.905320 48 H 3.317003 5.104607 4.705760 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768034803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369562811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000006 -0.000018 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3403 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2759 2673. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004784 0.000001656 2 9 0.000002534 0.000003761 0.000001744 3 9 -0.000002085 -0.000001692 -0.000000913 4 8 -0.000000946 -0.000000996 -0.000000406 5 7 0.000004041 -0.000001017 0.000000211 6 7 0.000003986 -0.000003223 -0.000000476 7 7 0.000006104 -0.000002584 -0.000000079 8 7 -0.000001233 0.000000987 0.000000271 9 7 -0.000003297 -0.000006716 -0.000002856 10 6 0.000005275 -0.000004017 -0.000000448 11 6 0.000005487 -0.000000474 0.000000714 12 6 0.000002600 0.000000459 0.000000570 13 6 0.000000471 0.000000779 0.000000307 14 6 -0.000000938 0.000002723 0.000000887 15 6 -0.000003294 0.000002932 0.000000466 16 6 -0.000000987 0.000002625 0.000000709 17 6 -0.000000190 0.000003233 0.000001126 18 6 -0.000001056 0.000001233 0.000000315 19 6 -0.000003127 -0.000005226 -0.000002482 20 6 -0.000001540 -0.000000326 -0.000000411 21 6 -0.000000877 -0.000000331 -0.000000278 22 6 -0.000001308 -0.000001897 -0.000000908 23 6 -0.000002517 -0.000003635 -0.000001695 24 6 -0.000003130 -0.000003782 -0.000001801 25 6 -0.000002558 -0.000002152 -0.000001110 26 6 0.000000172 0.000000883 0.000000270 27 6 -0.000000939 -0.000000464 -0.000000335 28 6 -0.000000876 -0.000000351 -0.000000313 29 6 0.000000135 0.000001170 0.000000475 30 6 0.000001373 0.000002559 0.000001131 31 6 0.000001483 0.000002345 0.000001080 32 1 0.000005600 -0.000005612 -0.000001088 33 1 0.000005889 0.000000733 0.000001205 34 1 -0.000001104 -0.000000978 -0.000000569 35 1 -0.000000034 0.000004102 0.000001462 36 1 -0.000000069 0.000003885 0.000001391 37 1 -0.000000094 0.000001061 0.000000365 38 1 -0.000000937 -0.000001810 -0.000000835 39 1 -0.000003928 -0.000005124 -0.000002439 40 1 -0.000003075 -0.000002247 -0.000001274 41 1 -0.000001794 -0.000001734 -0.000000905 42 1 0.000000136 0.000001262 0.000000477 43 1 0.000002256 0.000003806 0.000001707 44 1 0.000003468 0.000001939 0.000001289 45 1 0.000002636 0.000000045 0.000000409 46 1 -0.000004222 0.000001582 -0.000000082 47 1 -0.000004157 0.000004370 0.000000872 48 1 -0.000003435 0.000003132 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 46 DE= 5.55D-11 DEPred=-1.98D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00243 0.00270 0.00312 0.00675 Eigenvalues --- 0.00832 0.01140 0.01394 0.01608 0.01694 Eigenvalues --- 0.01833 0.01887 0.01933 0.02109 0.02124 Eigenvalues --- 0.02184 0.02192 0.02226 0.02241 0.02245 Eigenvalues --- 0.02250 0.02257 0.02267 0.02279 0.02283 Eigenvalues --- 0.02298 0.02312 0.02316 0.02341 0.02514 Eigenvalues --- 0.02599 0.02777 0.03693 0.03942 0.04669 Eigenvalues --- 0.04767 0.04991 0.05421 0.05449 0.05605 Eigenvalues --- 0.05699 0.05907 0.05975 0.06532 0.06906 Eigenvalues --- 0.07518 0.08240 0.08426 0.09595 0.12918 Eigenvalues --- 0.15123 0.15319 0.15795 0.15897 0.15982 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16070 0.16101 0.16585 0.17173 Eigenvalues --- 0.19238 0.19829 0.20715 0.22035 0.22062 Eigenvalues --- 0.22748 0.22866 0.23113 0.23758 0.23944 Eigenvalues --- 0.24398 0.24476 0.24688 0.24989 0.25016 Eigenvalues --- 0.25206 0.25596 0.25781 0.26344 0.27033 Eigenvalues --- 0.29428 0.29912 0.30432 0.31504 0.32624 Eigenvalues --- 0.33320 0.34046 0.34736 0.34963 0.35022 Eigenvalues --- 0.35086 0.35145 0.35357 0.35833 0.35939 Eigenvalues --- 0.35953 0.35993 0.36035 0.36072 0.36202 Eigenvalues --- 0.36372 0.36489 0.36547 0.36810 0.38330 Eigenvalues --- 0.39264 0.40934 0.41717 0.42488 0.42744 Eigenvalues --- 0.43039 0.43716 0.46138 0.46322 0.46691 Eigenvalues --- 0.47015 0.47346 0.47598 0.47970 0.48391 Eigenvalues --- 0.48844 0.49269 0.50174 0.52139 0.52665 Eigenvalues --- 0.53359 0.53692 0.54597 0.55661 0.60192 Eigenvalues --- 0.63558 0.67504 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.41234843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05000345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.610132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102064 6.705073 2 9 0 -1.702573 11.028463 3.033268 3 9 0 2.318843 9.176370 -0.076733 4 8 0 1.178288 8.316406 4.488235 5 7 0 1.080200 11.285402 4.982139 6 7 0 2.363774 11.070286 5.335512 7 7 0 2.163345 13.021397 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013454 12.030597 10 6 0 2.969182 12.138493 4.854040 11 6 0 0.981861 12.445091 4.312205 12 6 0 0.046735 10.313279 5.239720 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259679 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170215 7.374777 8.071373 18 6 0 -0.876675 7.028125 7.795301 19 6 0 2.819455 4.524347 11.314599 20 6 0 0.069479 6.386036 8.712873 21 6 0 -0.207127 6.275984 10.079607 22 6 0 0.688128 5.664705 10.935352 23 6 0 1.889298 5.153220 10.433611 24 6 0 2.179038 5.260850 9.070834 25 6 0 1.273946 5.871857 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175158 1.993053 28 6 0 1.315273 9.632008 0.691721 29 6 0 0.419275 10.535674 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701807 10.541713 2.258276 32 1 0 4.029087 12.288385 4.976028 33 1 0 0.044310 12.819362 3.936168 34 1 0 0.998558 7.859074 5.327149 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727207 7.231674 8.980913 37 1 0 -1.123433 6.682034 10.483728 38 1 0 0.467971 5.586163 11.989922 39 1 0 3.106834 4.864813 8.684376 40 1 0 1.491695 5.950071 7.168666 41 1 0 1.938784 8.470471 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335776 11.712369 0.596522 44 1 0 -0.907789 10.831032 5.207132 45 1 0 0.197759 9.919860 6.242131 46 1 0 -0.407910 6.452239 3.720860 47 1 0 -2.174114 6.514472 3.626850 48 1 0 -1.195171 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381502 3.407043 5.619114 3.011395 0.000000 6 N 6.197989 4.673035 5.734225 3.115623 1.348595 7 N 7.487620 4.506757 5.763457 4.814829 2.185673 8 N 2.551168 5.225253 7.393331 2.797033 4.522062 9 N 9.328762 12.570259 13.221959 9.008062 10.429971 10 C 7.361427 5.135433 5.788751 4.236681 2.076638 11 C 6.298616 3.293736 5.633368 4.137102 1.342893 12 C 3.966376 2.905168 5.892344 2.415087 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789481 2.437135 3.822978 15 C 3.753262 3.991306 5.464712 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957266 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949920 18 C 2.538531 6.273896 8.763288 4.101125 5.465130 19 C 8.172121 11.460049 12.314804 7.979498 9.425334 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111148 7.261932 22 C 6.060153 9.845216 11.672919 6.988354 8.196749 23 C 6.749431 10.108664 11.262219 6.771910 8.244806 24 C 6.283861 9.207848 9.951323 5.598047 7.363429 25 C 4.971694 7.898492 8.994518 4.464898 6.312592 26 C 5.203094 2.364143 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372404 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279839 6.181719 6.175757 4.913412 3.114795 33 H 6.212959 2.659727 5.877777 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089394 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050924 6.849763 37 H 4.411150 8.645011 11.383950 6.626842 7.504298 38 H 6.754001 10.702876 12.724759 8.014617 9.053462 39 H 7.106636 9.646554 9.796299 5.765447 7.683603 40 H 4.914378 7.286628 7.974271 3.589217 5.780657 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697056 2.323003 6.408455 3.345426 2.051628 45 H 3.623203 3.890638 6.706700 2.570730 2.056936 46 H 4.224718 4.805285 5.410895 2.565152 5.211982 47 H 3.539182 4.577205 6.402257 3.902249 5.932044 48 H 4.648326 3.725418 4.679278 3.269540 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802514 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857524 0.000000 11 C 2.201574 1.318223 5.760065 11.721291 2.082555 12 C 2.439447 3.586973 3.289168 9.912115 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888727 3.133416 10.287262 6.727854 16 C 4.969135 6.462689 1.301350 8.865829 6.186785 17 C 6.457459 8.095964 2.300788 7.744512 7.710877 18 C 5.734992 7.614979 1.376318 6.843998 7.039709 19 C 8.877300 11.092842 6.465355 1.159306 9.986815 20 C 6.213900 8.285747 2.455674 5.377982 7.509303 21 C 7.218123 9.248079 3.729223 4.819468 8.471393 22 C 7.961551 10.073526 4.867493 3.501175 9.170359 23 C 7.824794 10.033388 5.070903 2.586476 9.005098 24 C 6.909146 9.155148 4.228731 3.501991 8.106025 25 C 6.045694 8.245140 2.849339 4.821079 7.314105 26 C 3.629070 4.166223 4.411394 11.314362 4.264335 27 C 4.008869 4.540347 5.169765 11.529890 4.474944 28 C 4.973208 4.961100 6.512329 12.854691 5.132522 29 C 5.561728 5.071183 7.179930 13.913672 5.583694 30 C 5.291038 4.729133 6.659036 13.743798 5.410227 31 C 4.375678 4.264055 5.336797 12.506180 4.771148 32 H 2.094341 2.144582 6.878298 10.883379 1.077380 33 H 3.224491 2.146679 6.089714 12.471052 3.140215 34 H 3.489379 5.407936 1.967712 8.146243 4.735042 35 H 5.065453 5.869305 3.314984 10.914990 6.008309 36 H 7.344520 8.953401 3.340411 7.705255 8.576526 37 H 7.610618 9.502734 4.075146 5.620155 8.843972 38 H 8.828977 10.891486 5.825489 3.482319 10.005493 39 H 7.090481 9.349103 4.862103 3.484375 8.221729 40 H 5.507956 7.693229 2.492087 5.632723 6.770305 41 H 3.959283 4.911729 4.922411 10.755420 4.542906 42 H 6.473402 5.757263 8.248441 14.921773 6.350113 43 H 6.046235 5.200230 7.413645 14.632966 6.069654 44 H 3.282811 3.900795 3.764373 10.636322 4.106706 45 H 2.614776 4.194881 2.694349 8.932827 3.811812 46 H 5.622783 7.071649 2.925235 9.532063 6.709868 47 H 6.653374 7.842078 3.442706 10.484579 7.719398 48 H 5.883879 6.795912 4.133237 11.228427 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529050 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903954 4.683448 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730725 8.837639 8.883712 8.882135 9.192021 20 C 7.543902 5.242761 5.251221 4.913000 5.438430 21 C 8.528452 6.307828 6.508908 6.130991 6.725996 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563808 7.549685 7.587105 7.508781 7.869188 24 C 8.700063 6.689633 6.544538 6.558748 6.808068 25 C 7.654345 5.489420 5.290314 5.200561 5.507878 26 C 3.286689 2.527580 1.516864 2.516093 3.004562 27 C 4.015942 3.635034 2.525562 3.555353 3.568937 28 C 4.597011 4.770495 3.793368 4.696420 4.573080 29 C 4.611657 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406300 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708383 5.895261 34 H 4.697014 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937015 5.689070 37 H 8.702459 6.484972 6.814024 6.306304 7.010541 38 H 10.308070 8.251563 8.534808 8.253745 8.806348 39 H 9.005109 7.135519 6.874240 7.026175 7.143408 40 H 7.113690 4.984610 4.556751 4.566848 4.735450 41 H 4.521893 3.892938 2.721754 3.781078 3.656000 42 H 5.435038 6.152905 5.413376 6.115618 6.037966 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882606 8.742267 29 C 6.522585 8.911162 8.508714 12.903270 9.519752 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429129 7.715333 32 H 7.056278 8.494472 7.725616 10.095593 8.029959 33 H 5.475624 7.186623 7.019940 11.443337 8.012817 34 H 2.475528 4.219766 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600892 13.557684 9.809165 44 H 3.045360 4.662970 4.600184 9.537704 5.744847 45 H 2.630116 3.928216 3.453821 7.855876 4.313808 46 H 2.745226 4.783697 4.141552 8.473342 5.015224 47 H 2.699288 4.527021 4.395812 9.380715 5.560381 48 H 3.427760 5.713926 5.375398 10.150852 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002527 7.889292 6.678369 27 C 8.708339 9.621393 9.373714 8.144687 7.051953 28 C 10.085287 11.002944 10.737479 9.490134 8.418099 29 C 10.820778 11.835258 11.697761 10.510052 9.360678 30 C 10.278907 11.387218 11.410099 10.320396 9.088993 31 C 8.922689 10.050312 10.128464 9.088329 7.828926 32 H 8.952150 9.515708 9.234418 8.341245 7.701110 33 H 8.978912 10.029566 10.217166 9.383654 8.255841 34 H 5.152252 6.030221 5.847308 4.707385 3.523106 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090326 8.710370 7.424917 6.429680 42 H 11.895412 12.901255 12.738034 11.530918 10.401189 43 H 10.988950 12.147503 12.255278 11.215613 9.954357 44 H 6.706743 7.877207 8.208369 7.448733 6.200836 45 H 5.307353 6.353986 6.568916 5.799431 4.633503 46 H 6.364357 7.339646 7.212880 6.060852 4.841179 47 H 6.750110 7.894855 8.043402 7.082264 5.781780 48 H 7.781494 8.868915 8.852957 7.736332 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145824 5.725069 6.274657 6.269705 33 H 3.384826 4.294056 4.722394 4.435500 3.549184 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948630 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324814 9.154256 10.513470 11.134154 10.469984 38 H 10.034883 10.648206 12.030633 12.830818 12.334604 39 H 8.106745 8.179963 9.477255 10.591428 10.541778 40 H 5.850917 6.104245 7.452423 8.450300 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360027 3.612580 4.717624 5.485751 5.324490 47 H 3.996332 4.612019 5.523571 5.913408 5.448335 48 H 2.664197 3.039438 3.796024 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925696 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762246 9.341143 8.022034 5.255944 5.199292 37 H 9.095766 9.397575 9.049916 5.698998 6.827647 38 H 10.983205 10.334217 10.833357 7.059759 8.936282 39 H 9.382307 8.349360 9.757017 4.968037 8.038925 40 H 7.071532 7.170792 7.728592 2.697900 5.585446 41 H 3.358203 5.068162 4.992412 3.153526 4.414107 42 H 3.376697 6.959493 5.209135 6.904069 5.946092 43 H 2.129267 6.949361 3.779325 6.532674 4.528910 44 H 2.970166 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353082 7.437943 6.386792 2.556853 3.053973 47 H 4.501039 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599716 5.770386 3.655818 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845870 10.140861 7.356143 5.430064 42 H 10.993068 12.212213 13.901574 11.573633 9.471849 43 H 9.607847 11.095324 13.061144 11.490830 9.186499 44 H 5.523322 6.715889 8.683756 7.987752 5.781776 45 H 4.825215 5.497292 7.203545 6.323035 4.276911 46 H 5.801277 6.804496 8.360302 6.285685 3.968380 47 H 5.430127 6.938932 8.819487 7.495889 5.128467 48 H 6.718468 8.073494 9.858028 7.989856 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329901 47 H 4.721971 6.817009 6.074853 4.767972 4.905318 48 H 3.317002 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770090403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371618344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2005 991. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000004688 0.000001736 2 9 0.000002567 0.000003752 0.000001724 3 9 -0.000002065 -0.000001712 -0.000000926 4 8 -0.000000758 -0.000000957 -0.000000586 5 7 0.000004124 -0.000001239 0.000000336 6 7 0.000003750 -0.000003064 -0.000000523 7 7 0.000006445 -0.000002510 0.000000164 8 7 -0.000001241 0.000001050 0.000000057 9 7 -0.000003388 -0.000006642 -0.000002919 10 6 0.000005261 -0.000003892 -0.000000681 11 6 0.000005451 -0.000000795 0.000000684 12 6 0.000002694 0.000000624 0.000000585 13 6 0.000000141 0.000000549 0.000000291 14 6 -0.000000848 0.000002869 0.000000850 15 6 -0.000003380 0.000002985 0.000000480 16 6 -0.000000790 0.000002600 0.000000870 17 6 -0.000000467 0.000003222 0.000001132 18 6 -0.000001022 0.000001384 0.000000283 19 6 -0.000002985 -0.000005295 -0.000002402 20 6 -0.000001499 -0.000000424 -0.000000373 21 6 -0.000000982 -0.000000298 -0.000000186 22 6 -0.000001476 -0.000001905 -0.000000895 23 6 -0.000002394 -0.000003713 -0.000001679 24 6 -0.000003027 -0.000003752 -0.000001802 25 6 -0.000002568 -0.000002111 -0.000001234 26 6 0.000000257 0.000000833 0.000000367 27 6 -0.000000885 -0.000000534 -0.000000303 28 6 -0.000000853 -0.000000363 -0.000000310 29 6 0.000000178 0.000001162 0.000000433 30 6 0.000001314 0.000002610 0.000001168 31 6 0.000001321 0.000002486 0.000001064 32 1 0.000005565 -0.000005636 -0.000001113 33 1 0.000005782 0.000000862 0.000001190 34 1 -0.000001156 -0.000001072 -0.000000470 35 1 -0.000000021 0.000004081 0.000001450 36 1 -0.000000085 0.000003911 0.000001375 37 1 -0.000000067 0.000000973 0.000000352 38 1 -0.000000969 -0.000001834 -0.000000785 39 1 -0.000003894 -0.000005090 -0.000002456 40 1 -0.000003035 -0.000002208 -0.000001276 41 1 -0.000001811 -0.000001740 -0.000000911 42 1 0.000000133 0.000001269 0.000000454 43 1 0.000002276 0.000003795 0.000001714 44 1 0.000003413 0.000001981 0.000001280 45 1 0.000002626 0.000000027 0.000000419 46 1 -0.000004150 0.000001570 -0.000000060 47 1 -0.000004121 0.000004377 0.000000877 48 1 -0.000003447 0.000003125 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 47 DE= -2.05D-11 DEPred=-2.61D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00259 0.00269 0.00339 0.00684 Eigenvalues --- 0.00841 0.01138 0.01386 0.01594 0.01694 Eigenvalues --- 0.01832 0.01884 0.01933 0.02108 0.02124 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02245 Eigenvalues --- 0.02251 0.02257 0.02270 0.02280 0.02283 Eigenvalues --- 0.02297 0.02311 0.02316 0.02340 0.02511 Eigenvalues --- 0.02593 0.02775 0.03696 0.03938 0.04666 Eigenvalues --- 0.04820 0.04987 0.05423 0.05452 0.05604 Eigenvalues --- 0.05700 0.05891 0.05995 0.06531 0.06901 Eigenvalues --- 0.07502 0.08196 0.08452 0.09595 0.12911 Eigenvalues --- 0.15154 0.15308 0.15822 0.15895 0.15983 Eigenvalues --- 0.15994 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16033 0.16073 0.16107 0.16610 0.17178 Eigenvalues --- 0.19231 0.19774 0.20797 0.22034 0.22061 Eigenvalues --- 0.22729 0.22886 0.23119 0.23763 0.23943 Eigenvalues --- 0.24397 0.24479 0.24678 0.24988 0.25015 Eigenvalues --- 0.25214 0.25619 0.25788 0.26333 0.27087 Eigenvalues --- 0.29459 0.29930 0.30435 0.31521 0.32637 Eigenvalues --- 0.33326 0.34055 0.34734 0.34963 0.35022 Eigenvalues --- 0.35090 0.35153 0.35358 0.35832 0.35938 Eigenvalues --- 0.35953 0.35993 0.36035 0.36075 0.36205 Eigenvalues --- 0.36375 0.36491 0.36550 0.36798 0.38270 Eigenvalues --- 0.39283 0.40946 0.41742 0.42516 0.42740 Eigenvalues --- 0.43046 0.43730 0.46137 0.46309 0.46712 Eigenvalues --- 0.46987 0.47345 0.47603 0.47987 0.48396 Eigenvalues --- 0.48845 0.49307 0.50236 0.52090 0.52676 Eigenvalues --- 0.53377 0.53699 0.54615 0.55644 0.60176 Eigenvalues --- 0.63561 0.67324 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.95745387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53174 0.46826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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-0.00000 -0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 -0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.014284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102047 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176359 -0.076741 4 8 0 1.178284 8.316397 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363788 11.070269 5.335498 7 7 0 2.163361 13.021388 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013479 12.030607 10 6 0 2.969199 12.138475 4.854026 11 6 0 0.981874 12.445087 4.312210 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170224 7.374760 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524366 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275949 10.079602 22 6 0 0.688109 5.664677 10.935348 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179059 5.260898 9.070846 25 6 0 1.273965 5.871899 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315263 9.632002 0.691716 29 6 0 0.419269 10.535675 0.152276 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029106 12.288362 4.976007 33 1 0 0.044323 12.819365 3.936181 34 1 0 0.998554 7.859067 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231649 8.980905 37 1 0 -1.123472 6.681965 10.483717 38 1 0 0.467938 5.586107 11.989914 39 1 0 3.106871 4.864893 8.684394 40 1 0 1.491729 5.950138 7.168682 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867680 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 -0.907777 10.831033 5.207139 45 1 0 0.197772 9.919855 6.242131 46 1 0 -0.407927 6.452240 3.720856 47 1 0 -2.174132 6.514486 3.626849 48 1 0 -1.195185 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381523 3.407040 5.619114 3.011396 0.000000 6 N 6.198012 4.673029 5.734218 3.115621 1.348595 7 N 7.487640 4.506752 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522056 9 N 9.328763 12.570251 13.221963 9.008061 10.429954 10 C 7.361449 5.135427 5.788747 4.236681 2.076638 11 C 6.298635 3.293733 5.633376 4.137105 1.342893 12 C 3.966395 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475707 4.993803 5.949937 18 C 2.538531 6.273897 8.763289 4.101127 5.465135 19 C 8.172122 11.460042 12.314807 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629801 10.860213 6.111161 7.261954 22 C 6.060153 9.845222 11.672929 6.988364 8.196764 23 C 6.749431 10.108658 11.262222 6.771910 8.244795 24 C 6.283863 9.207833 9.951318 5.598035 7.363393 25 C 4.971696 7.898477 8.994512 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279861 6.181712 6.175749 4.913411 3.114795 33 H 6.212976 2.659726 5.877790 4.676253 2.126066 34 H 4.143984 4.754264 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050931 6.849783 37 H 4.411150 8.645031 11.383968 6.626863 7.504344 38 H 6.754000 10.702887 12.724774 8.014632 9.053490 39 H 7.106638 9.646530 9.796287 5.765424 7.683546 40 H 4.914381 7.286603 7.974255 3.589185 5.780595 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892007 43 H 7.266502 2.557343 4.498978 5.744434 5.025222 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623226 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648316 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289162 9.912101 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715818 15 C 5.692946 6.888727 3.133423 10.287275 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457479 8.095981 2.300788 7.744513 7.710897 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877287 11.092825 6.465356 1.159306 9.986800 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218153 9.248105 3.729226 4.819467 8.471424 22 C 7.961574 10.073544 4.867495 3.501174 9.170383 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909105 9.155107 4.228731 3.501991 8.105983 25 C 6.045655 8.245102 2.849338 4.821079 7.314065 26 C 3.629064 4.166224 4.411393 11.314359 4.264330 27 C 4.008863 4.540350 5.169765 11.529891 4.474940 28 C 4.973201 4.961102 6.512329 12.854692 5.132517 29 C 5.561721 5.071184 7.179929 13.913672 5.583687 30 C 5.291031 4.729131 6.659035 13.743794 5.410220 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878295 10.883362 1.077380 33 H 3.224491 2.146679 6.089707 12.471032 3.140215 34 H 3.489377 5.407937 1.967711 8.146242 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344545 8.953423 3.340411 7.705257 8.576552 37 H 7.610674 9.502786 4.075150 5.620154 8.844031 38 H 8.829016 10.891521 5.825491 3.482318 10.005535 39 H 7.090414 9.349037 4.862102 3.484375 8.221658 40 H 5.507884 7.693163 2.492084 5.632723 6.770233 41 H 3.959278 4.911734 4.922411 10.755423 4.542905 42 H 6.473395 5.757263 8.248441 14.921772 6.350106 43 H 6.046228 5.200225 7.413644 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636306 4.106706 45 H 2.614778 4.194881 2.694341 8.932810 3.811813 46 H 5.622781 7.071651 2.925243 9.532079 6.709868 47 H 6.653373 7.842077 3.442715 10.484597 7.719396 48 H 5.883873 6.795911 4.133243 11.228440 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683442 18 C 6.702960 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837627 8.883708 8.882137 9.192033 20 C 7.543899 5.242757 5.251221 4.913001 5.438436 21 C 8.528472 6.307844 6.508918 6.130994 6.725996 22 C 9.482944 7.379768 7.568375 7.321352 7.829942 23 C 9.563795 7.549674 7.587102 7.508783 7.869199 24 C 8.700025 6.689603 6.544524 6.558749 6.808086 25 C 7.654309 5.489390 5.290299 5.200560 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822677 4.937015 5.689063 37 H 8.702503 6.485006 6.814044 6.306309 7.010536 38 H 10.308097 8.251582 8.534821 8.253749 8.806348 39 H 9.005051 7.135475 6.874217 7.026174 7.143432 40 H 7.113631 4.984559 4.556723 4.566846 4.735476 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845423 4.211859 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467764 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494494 7.725625 10.095579 8.029961 33 H 5.475625 7.186634 7.019940 11.443319 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809165 44 H 3.045361 4.662982 4.600183 9.537688 5.744840 45 H 2.630120 3.928234 3.453825 7.855861 4.313803 46 H 2.745225 4.783690 4.141554 8.473357 5.015232 47 H 2.699288 4.527011 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375400 10.150864 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002525 7.889280 6.678357 27 C 8.708349 9.621403 9.373715 8.144678 7.051943 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820787 11.835267 11.697761 10.510043 9.360668 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128461 9.088316 7.828914 32 H 8.952185 9.515735 9.234410 8.341200 7.701069 33 H 8.978927 10.029575 10.217151 9.383618 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901263 12.738035 11.530910 10.401180 43 H 10.988959 12.147510 12.255275 11.215601 9.954346 44 H 6.706755 7.877212 8.208356 7.448704 6.200807 45 H 5.307371 6.353996 6.568903 5.799397 4.633467 46 H 6.364357 7.339650 7.212893 6.060874 4.841200 47 H 6.750107 7.894856 8.043417 7.082292 5.781807 48 H 7.781495 8.868919 8.852968 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145818 5.725061 6.274648 6.269696 33 H 3.384834 4.294067 4.722406 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324833 9.154275 10.513488 11.134173 10.470003 38 H 10.034896 10.648221 12.030648 12.830832 12.334617 39 H 8.106725 8.179947 9.477240 10.591411 10.541758 40 H 5.850893 6.104224 7.452405 8.450281 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762252 9.341171 8.022048 5.255949 5.199292 37 H 9.095786 9.397639 9.049953 5.699018 6.827652 38 H 10.983218 10.334264 10.833378 7.059772 8.936285 39 H 9.382286 8.349283 9.756964 4.968017 8.038921 40 H 7.071509 7.170717 7.728539 2.697867 5.585442 41 H 3.358203 5.068158 4.992423 3.153527 4.414106 42 H 3.376697 6.959483 5.209147 6.904069 5.946091 43 H 2.129267 6.949351 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707844 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842505 2.509436 48 H 3.199725 7.599710 5.770389 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140877 7.356129 5.430044 42 H 10.993071 12.212230 13.901587 11.573617 9.471831 43 H 9.607852 11.095343 13.061156 11.490810 9.186478 44 H 5.523336 6.715919 8.683770 7.987711 5.781731 45 H 4.825236 5.497333 7.203566 6.322985 4.276853 46 H 5.801268 6.804490 8.360302 6.285714 3.968414 47 H 5.430115 6.938918 8.819482 7.495926 5.128509 48 H 6.718462 8.073491 9.858029 7.989877 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769384289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370912253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2826 1455. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004735 0.000001670 2 9 0.000002548 0.000003767 0.000001749 3 9 -0.000002031 -0.000001725 -0.000000956 4 8 -0.000000859 -0.000001090 -0.000000514 5 7 0.000003952 -0.000000976 0.000000226 6 7 0.000003953 -0.000003152 -0.000000456 7 7 0.000006219 -0.000002535 0.000000085 8 7 -0.000001290 0.000000980 0.000000193 9 7 -0.000003346 -0.000006684 -0.000002893 10 6 0.000005315 -0.000003956 -0.000000554 11 6 0.000005479 -0.000000723 0.000000593 12 6 0.000002622 0.000000458 0.000000599 13 6 0.000000288 0.000000786 0.000000291 14 6 -0.000000904 0.000002731 0.000000833 15 6 -0.000003329 0.000002959 0.000000520 16 6 -0.000000822 0.000002676 0.000000784 17 6 -0.000000268 0.000003234 0.000001095 18 6 -0.000001034 0.000001284 0.000000380 19 6 -0.000002985 -0.000005302 -0.000002373 20 6 -0.000001549 -0.000000368 -0.000000425 21 6 -0.000000903 -0.000000303 -0.000000274 22 6 -0.000001410 -0.000001894 -0.000000899 23 6 -0.000002516 -0.000003631 -0.000001699 24 6 -0.000003081 -0.000003764 -0.000001854 25 6 -0.000002608 -0.000002152 -0.000001147 26 6 0.000000229 0.000000895 0.000000340 27 6 -0.000000929 -0.000000513 -0.000000309 28 6 -0.000000961 -0.000000319 -0.000000259 29 6 0.000000198 0.000001176 0.000000447 30 6 0.000001356 0.000002571 0.000001158 31 6 0.000001409 0.000002362 0.000001070 32 1 0.000005595 -0.000005622 -0.000001115 33 1 0.000005876 0.000000819 0.000001244 34 1 -0.000001100 -0.000000992 -0.000000541 35 1 -0.000000045 0.000004089 0.000001456 36 1 -0.000000059 0.000003890 0.000001379 37 1 -0.000000079 0.000001037 0.000000360 38 1 -0.000000940 -0.000001812 -0.000000809 39 1 -0.000003905 -0.000005119 -0.000002442 40 1 -0.000003053 -0.000002232 -0.000001285 41 1 -0.000001786 -0.000001732 -0.000000903 42 1 0.000000136 0.000001262 0.000000476 43 1 0.000002256 0.000003803 0.000001711 44 1 0.000003469 0.000001993 0.000001265 45 1 0.000002614 0.000000024 0.000000415 46 1 -0.000004186 0.000001588 -0.000000101 47 1 -0.000004138 0.000004357 0.000000895 48 1 -0.000003441 0.000003122 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 48 DE= 1.23D-11 DEPred=-2.01D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00239 0.00269 0.00301 0.00676 Eigenvalues --- 0.00835 0.01140 0.01396 0.01603 0.01694 Eigenvalues --- 0.01831 0.01887 0.01934 0.02109 0.02124 Eigenvalues --- 0.02184 0.02192 0.02226 0.02240 0.02245 Eigenvalues --- 0.02250 0.02257 0.02267 0.02280 0.02284 Eigenvalues --- 0.02298 0.02312 0.02316 0.02341 0.02511 Eigenvalues --- 0.02599 0.02777 0.03688 0.03946 0.04671 Eigenvalues --- 0.04768 0.04992 0.05417 0.05451 0.05603 Eigenvalues --- 0.05699 0.05904 0.05975 0.06531 0.06905 Eigenvalues --- 0.07510 0.08245 0.08416 0.09593 0.12916 Eigenvalues --- 0.15100 0.15286 0.15803 0.15898 0.15982 Eigenvalues --- 0.15992 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16032 0.16071 0.16102 0.16586 0.17174 Eigenvalues --- 0.19239 0.19796 0.20773 0.22037 0.22062 Eigenvalues --- 0.22752 0.22870 0.23119 0.23765 0.23945 Eigenvalues --- 0.24411 0.24485 0.24688 0.24989 0.25014 Eigenvalues --- 0.25219 0.25597 0.25782 0.26373 0.27040 Eigenvalues --- 0.29428 0.29908 0.30439 0.31526 0.32590 Eigenvalues --- 0.33323 0.34041 0.34740 0.34962 0.35022 Eigenvalues --- 0.35082 0.35143 0.35359 0.35833 0.35939 Eigenvalues --- 0.35953 0.35993 0.36035 0.36072 0.36202 Eigenvalues --- 0.36372 0.36490 0.36548 0.36819 0.38343 Eigenvalues --- 0.39256 0.40944 0.41717 0.42478 0.42741 Eigenvalues --- 0.43041 0.43715 0.46139 0.46321 0.46679 Eigenvalues --- 0.47005 0.47346 0.47600 0.47972 0.48386 Eigenvalues --- 0.48843 0.49265 0.50168 0.52158 0.52666 Eigenvalues --- 0.53353 0.53690 0.54600 0.55656 0.60194 Eigenvalues --- 0.63553 0.67502 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.37522970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07994454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23637 D6 -0.85902 0.00000 0.00000 0.00000 0.00000 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00000 0.00000 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 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-3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 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 0.000023 0.000004 NO Predicted change in Energy=-5.219663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102064 6.705073 2 9 0 -1.702572 11.028464 3.033269 3 9 0 2.318842 9.176368 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285401 4.982139 6 7 0 2.363775 11.070285 5.335509 7 7 0 2.163345 13.021398 4.213840 8 7 0 -0.479514 7.325986 6.511638 9 7 0 3.574654 4.013455 12.030597 10 6 0 2.969183 12.138492 4.854037 11 6 0 0.981860 12.445092 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259680 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170216 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524348 11.314599 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275981 10.079607 22 6 0 0.688127 5.664703 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179039 5.260854 9.070834 25 6 0 1.273947 5.871860 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175156 1.993053 28 6 0 1.315272 9.632007 0.691721 29 6 0 0.419275 10.535674 0.152277 30 6 0 -0.609691 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029088 12.288385 4.976023 33 1 0 0.044309 12.819363 3.936172 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084888 8.972548 4.124019 36 1 0 -2.727208 7.231673 8.980913 37 1 0 -1.123436 6.682029 10.483728 38 1 0 0.467969 5.586159 11.989922 39 1 0 3.106836 4.864819 8.684376 40 1 0 1.491697 5.950075 7.168667 41 1 0 1.938783 8.470469 2.379794 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907788 10.831031 5.207134 45 1 0 0.197762 9.919859 6.242131 46 1 0 -0.407912 6.452238 3.720861 47 1 0 -2.174116 6.514474 3.626849 48 1 0 -1.195171 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381503 3.407042 5.619114 3.011396 0.000000 6 N 6.197992 4.673033 5.734223 3.115623 1.348595 7 N 7.487620 4.506755 5.763459 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221959 9.008062 10.429969 10 C 7.361428 5.135431 5.788750 4.236681 2.076638 11 C 6.298616 3.293735 5.633372 4.137103 1.342893 12 C 3.966377 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753262 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241042 9.475706 4.993798 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460048 12.314803 7.979497 9.425333 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111149 7.261934 22 C 6.060153 9.845216 11.672919 6.988354 8.196750 23 C 6.749431 10.108663 11.262218 6.771909 8.244806 24 C 6.283861 9.207846 9.951322 5.598045 7.363427 25 C 4.971694 7.898491 8.994517 4.464896 6.312589 26 C 5.203095 2.364142 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279841 6.181716 6.175754 4.913413 3.114795 33 H 6.212957 2.659726 5.877782 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050925 6.849764 37 H 4.411151 8.645012 11.383952 6.626843 7.504301 38 H 6.754001 10.702876 12.724759 8.014618 9.053464 39 H 7.106636 9.646551 9.796297 5.765444 7.683599 40 H 4.914378 7.286625 7.974269 3.589214 5.780652 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025223 44 H 3.697056 2.323004 6.408456 3.345426 2.051628 45 H 3.623205 3.890638 6.706699 2.570729 2.056936 46 H 4.224717 4.805286 5.410896 2.565153 5.211983 47 H 3.539182 4.577205 6.402256 3.902250 5.932043 48 H 4.648326 3.725418 4.679276 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685977 0.000000 9 N 9.802514 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857525 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439447 3.586973 3.289168 9.912113 3.467110 13 C 3.200927 4.418588 2.955140 9.963442 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133417 10.287262 6.727853 16 C 4.969136 6.462689 1.301350 8.865829 6.186786 17 C 6.457461 8.095964 2.300788 7.744512 7.710879 18 C 5.734994 7.614980 1.376318 6.843998 7.039710 19 C 8.877300 11.092842 6.465355 1.159306 9.986815 20 C 6.213902 8.285747 2.455674 5.377982 7.509305 21 C 7.218126 9.248081 3.729223 4.819468 8.471397 22 C 7.961555 10.073527 4.867493 3.501175 9.170363 23 C 7.824795 10.033388 5.070902 2.586476 9.005099 24 C 6.909144 9.155146 4.228731 3.501991 8.106024 25 C 6.045693 8.245139 2.849339 4.821079 7.314104 26 C 3.629068 4.166224 4.411394 11.314361 4.264333 27 C 4.008867 4.540349 5.169765 11.529889 4.474943 28 C 4.973205 4.961101 6.512329 12.854690 5.132521 29 C 5.561725 5.071184 7.179929 13.913672 5.583691 30 C 5.291035 4.729132 6.659036 13.743797 5.410224 31 C 4.375675 4.264054 5.336796 12.506179 4.771146 32 H 2.094341 2.144582 6.878299 10.883381 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489381 5.407939 1.967712 8.146243 4.735044 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344523 8.953402 3.340411 7.705256 8.576529 37 H 7.610624 9.502738 4.075146 5.620155 8.843978 38 H 8.828982 10.891489 5.825489 3.482319 10.005498 39 H 7.090477 9.349100 4.862103 3.484375 8.221726 40 H 5.507952 7.693226 2.492086 5.632723 6.770302 41 H 3.959281 4.911732 4.922411 10.755419 4.542906 42 H 6.473400 5.757263 8.248441 14.921772 6.350111 43 H 6.046233 5.200228 7.413645 14.632965 6.069651 44 H 3.282811 3.900794 3.764371 10.636319 4.106706 45 H 2.614777 4.194881 2.694348 8.932824 3.811812 46 H 5.622783 7.071651 2.925234 9.532062 6.709869 47 H 6.653374 7.842078 3.442707 10.484581 7.719397 48 H 5.883877 6.795912 4.133237 11.228427 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837638 8.883711 8.882135 9.192021 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528453 6.307829 6.508908 6.130991 6.725996 22 C 9.482932 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549683 7.587104 7.508781 7.869188 24 C 8.700060 6.689629 6.544536 6.558748 6.808069 25 C 7.654342 5.489417 5.290312 5.200560 5.507879 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015945 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919648 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937015 5.689070 37 H 8.702461 6.484974 6.814025 6.306304 7.010541 38 H 10.308071 8.251564 8.534808 8.253746 8.806348 39 H 9.005105 7.135515 6.874237 7.026175 7.143409 40 H 7.113686 4.984605 4.556748 4.566847 4.735451 41 H 4.521896 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910524 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715332 32 H 7.056279 8.494475 7.725618 10.095594 8.029961 33 H 5.475623 7.186621 7.019938 11.443335 8.012815 34 H 2.475528 4.219767 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662969 4.600182 9.537701 5.744844 45 H 2.630117 3.928217 3.453821 7.855874 4.313807 46 H 2.745225 4.783696 4.141551 8.473342 5.015224 47 H 2.699288 4.527021 4.395814 9.380717 5.560382 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002526 7.889290 6.678367 27 C 8.708339 9.621394 9.373714 8.144685 7.051952 28 C 10.085287 11.002945 10.737479 9.490133 8.418098 29 C 10.820778 11.835259 11.697760 10.510051 9.360677 30 C 10.278907 11.387218 11.410098 10.320395 9.088992 31 C 8.922689 10.050312 10.128463 9.088327 7.828925 32 H 8.952155 9.515712 9.234421 8.341244 7.701109 33 H 8.978912 10.029565 10.217163 9.383651 8.255838 34 H 5.152253 6.030221 5.847308 4.707384 3.523105 35 H 6.801947 8.063852 8.378088 7.511907 6.140013 36 H 2.910546 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424916 6.429679 42 H 11.895412 12.901255 12.738034 11.530917 10.401188 43 H 10.988951 12.147503 12.255278 11.215611 9.954356 44 H 6.706742 7.877206 8.208366 7.448729 6.200832 45 H 5.307353 6.353986 6.568914 5.799427 4.633499 46 H 6.364356 7.339645 7.212879 6.060852 4.841179 47 H 6.750111 7.894856 8.043404 7.082266 5.781782 48 H 7.781494 8.868915 8.852957 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269702 33 H 3.384829 4.294060 4.722399 4.435505 3.549187 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324815 9.154258 10.513471 11.134156 10.469985 38 H 10.034883 10.648207 12.030634 12.830819 12.334605 39 H 8.106743 8.179961 9.477254 10.591426 10.541776 40 H 5.850915 6.104242 7.452422 8.450298 8.274856 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612018 5.523570 5.913407 5.448334 48 H 2.664196 3.039436 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378310 5.239265 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762246 9.341146 8.022032 5.255944 5.199292 37 H 9.095768 9.397582 9.049917 5.699000 6.827647 38 H 10.983206 10.334223 10.833356 7.059760 8.936282 39 H 9.382305 8.349357 9.757013 4.968035 8.038924 40 H 7.071530 7.170788 7.728588 2.697897 5.585445 41 H 3.358203 5.068161 4.992416 3.153526 4.414106 42 H 3.376697 6.959489 5.209140 6.904069 5.946091 43 H 2.129267 6.949357 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544660 3.532860 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353083 7.437943 6.386794 2.556852 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599714 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845872 10.140862 7.356142 5.430062 42 H 10.993068 12.212214 13.901574 11.573631 9.471847 43 H 9.607847 11.095325 13.061144 11.490828 9.186497 44 H 5.523321 6.715889 8.683755 7.987748 5.781771 45 H 4.825217 5.497295 7.203545 6.323030 4.276906 46 H 5.801276 6.804494 8.360300 6.285685 3.968381 47 H 5.430127 6.938933 8.819488 7.495892 5.128470 48 H 6.718469 8.073494 9.858027 7.989856 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651097 4.329900 47 H 4.721970 6.817007 6.074852 4.767971 4.905319 48 H 3.317000 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770466317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371994254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004708 0.000001728 2 9 0.000002561 0.000003757 0.000001738 3 9 -0.000002079 -0.000001706 -0.000000917 4 8 -0.000000802 -0.000001011 -0.000000554 5 7 0.000004105 -0.000001171 0.000000321 6 7 0.000003804 -0.000003089 -0.000000540 7 7 0.000006412 -0.000002539 0.000000109 8 7 -0.000001256 0.000001056 0.000000072 9 7 -0.000003395 -0.000006642 -0.000002932 10 6 0.000005249 -0.000003904 -0.000000597 11 6 0.000005452 -0.000000751 0.000000665 12 6 0.000002699 0.000000591 0.000000600 13 6 0.000000180 0.000000609 0.000000309 14 6 -0.000000879 0.000002810 0.000000840 15 6 -0.000003355 0.000002969 0.000000498 16 6 -0.000000746 0.000002595 0.000000883 17 6 -0.000000434 0.000003243 0.000001125 18 6 -0.000001038 0.000001354 0.000000246 19 6 -0.000002967 -0.000005314 -0.000002368 20 6 -0.000001490 -0.000000418 -0.000000361 21 6 -0.000000971 -0.000000297 -0.000000204 22 6 -0.000001454 -0.000001903 -0.000000898 23 6 -0.000002418 -0.000003689 -0.000001693 24 6 -0.000003046 -0.000003753 -0.000001810 25 6 -0.000002565 -0.000002127 -0.000001222 26 6 0.000000273 0.000000848 0.000000364 27 6 -0.000000884 -0.000000531 -0.000000328 28 6 -0.000000855 -0.000000372 -0.000000309 29 6 0.000000174 0.000001173 0.000000448 30 6 0.000001331 0.000002603 0.000001141 31 6 0.000001314 0.000002472 0.000001067 32 1 0.000005571 -0.000005635 -0.000001115 33 1 0.000005787 0.000000855 0.000001193 34 1 -0.000001136 -0.000001035 -0.000000491 35 1 -0.000000030 0.000004090 0.000001451 36 1 -0.000000074 0.000003904 0.000001376 37 1 -0.000000074 0.000000989 0.000000350 38 1 -0.000000963 -0.000001834 -0.000000787 39 1 -0.000003895 -0.000005096 -0.000002450 40 1 -0.000003045 -0.000002212 -0.000001269 41 1 -0.000001804 -0.000001736 -0.000000908 42 1 0.000000135 0.000001267 0.000000459 43 1 0.000002273 0.000003795 0.000001715 44 1 0.000003425 0.000001983 0.000001271 45 1 0.000002612 0.000000020 0.000000420 46 1 -0.000004169 0.000001579 -0.000000078 47 1 -0.000004132 0.000004367 0.000000884 48 1 -0.000003447 0.000003127 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 49 DE= -7.73D-12 DEPred=-5.22D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00252 0.00267 0.00324 0.00684 Eigenvalues --- 0.00836 0.01138 0.01388 0.01596 0.01694 Eigenvalues --- 0.01830 0.01884 0.01933 0.02108 0.02124 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02280 0.02284 Eigenvalues --- 0.02297 0.02311 0.02316 0.02341 0.02510 Eigenvalues --- 0.02596 0.02774 0.03695 0.03937 0.04669 Eigenvalues --- 0.04803 0.04990 0.05422 0.05451 0.05604 Eigenvalues --- 0.05700 0.05896 0.05987 0.06530 0.06898 Eigenvalues --- 0.07506 0.08191 0.08443 0.09592 0.12913 Eigenvalues --- 0.15150 0.15283 0.15825 0.15895 0.15983 Eigenvalues --- 0.15994 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16033 0.16074 0.16108 0.16612 0.17179 Eigenvalues --- 0.19238 0.19778 0.20824 0.22034 0.22060 Eigenvalues --- 0.22731 0.22882 0.23118 0.23768 0.23943 Eigenvalues --- 0.24408 0.24481 0.24681 0.24988 0.25015 Eigenvalues --- 0.25227 0.25614 0.25788 0.26341 0.27106 Eigenvalues --- 0.29455 0.29921 0.30439 0.31531 0.32616 Eigenvalues --- 0.33328 0.34050 0.34737 0.34963 0.35022 Eigenvalues --- 0.35089 0.35153 0.35355 0.35832 0.35938 Eigenvalues --- 0.35953 0.35993 0.36035 0.36075 0.36204 Eigenvalues --- 0.36374 0.36491 0.36553 0.36811 0.38260 Eigenvalues --- 0.39277 0.40991 0.41750 0.42509 0.42736 Eigenvalues --- 0.43046 0.43726 0.46137 0.46306 0.46706 Eigenvalues --- 0.46984 0.47343 0.47603 0.47986 0.48394 Eigenvalues --- 0.48844 0.49306 0.50245 0.52088 0.52674 Eigenvalues --- 0.53363 0.53698 0.54611 0.55639 0.60176 Eigenvalues --- 0.63550 0.67313 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.32346738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83518019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.448072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102032 6.705063 2 9 0 -1.702561 11.028482 3.033283 3 9 0 2.318818 9.176354 -0.076747 4 8 0 1.178281 8.316391 4.488225 5 7 0 1.080223 11.285388 4.982136 6 7 0 2.363799 11.070256 5.335490 7 7 0 2.163375 13.021379 4.213836 8 7 0 -0.479515 7.325996 6.511642 9 7 0 3.574667 4.013501 12.030615 10 6 0 2.969212 12.138461 4.854018 11 6 0 0.981886 12.445083 4.312212 12 6 0 0.046751 10.313273 5.239723 13 6 0 0.063703 9.133612 4.237819 14 6 0 -1.257058 8.317696 4.394705 15 6 0 -1.259703 7.087769 3.486261 16 6 0 -1.426516 7.894092 5.823189 17 6 0 -2.170231 7.374744 8.071363 18 6 0 -0.876683 7.028116 7.795299 19 6 0 2.819465 4.524383 11.314613 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207161 6.275929 10.079598 22 6 0 0.688098 5.664661 10.935347 23 6 0 1.889303 5.153244 10.433621 24 6 0 2.179073 5.260930 9.070855 25 6 0 1.273976 5.871924 8.223268 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220306 9.175148 1.993046 28 6 0 1.315257 9.632001 0.691714 29 6 0 0.419266 10.535678 0.152277 30 6 0 -0.609692 11.000315 0.959599 31 6 0 -0.701804 10.541723 2.258283 32 1 0 4.029120 12.288342 4.975993 33 1 0 0.044334 12.819368 3.936191 34 1 0 0.998553 7.859063 5.327142 35 1 0 -2.084891 8.972564 4.124029 36 1 0 -2.727229 7.231627 8.980897 37 1 0 -1.123496 6.681923 10.483710 38 1 0 0.467917 5.586076 11.989909 39 1 0 3.106896 4.864945 8.684407 40 1 0 1.491750 5.950179 7.168691 41 1 0 1.938765 8.470452 2.379781 42 1 0 0.529063 10.867684 -0.869144 43 1 0 -1.335770 11.712391 0.596536 44 1 0 -0.907769 10.831034 5.207143 45 1 0 0.197780 9.919850 6.242131 46 1 0 -0.407936 6.452244 3.720847 47 1 0 -2.174140 6.514490 3.626852 48 1 0 -1.195201 7.385567 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381540 3.407039 5.619114 3.011396 0.000000 6 N 6.198029 4.673027 5.734213 3.115619 1.348595 7 N 7.487658 4.506751 5.763461 4.814833 2.185673 8 N 2.551168 5.225248 7.393332 2.797031 4.522052 9 N 9.328763 12.570245 13.221967 9.008061 10.429940 10 C 7.361467 5.135425 5.788742 4.236680 2.076638 11 C 6.298652 3.293732 5.633378 4.137107 1.342893 12 C 3.966411 2.905167 5.892345 2.415087 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753242 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205256 7.104996 2.957268 4.300232 17 C 1.712111 6.241055 9.475709 4.993807 5.949951 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172123 11.460037 12.314811 7.979497 9.425307 20 C 3.975686 7.546533 9.492253 4.775289 6.240486 21 C 4.688787 8.629805 10.860220 6.111169 7.261967 22 C 6.060152 9.845224 11.672936 6.988371 8.196771 23 C 6.749432 10.108655 11.262225 6.771910 8.244785 24 C 6.283863 9.207823 9.951316 5.598028 7.363368 25 C 4.971697 7.898469 8.994510 4.464876 6.312533 26 C 5.203105 2.364142 3.615168 2.348881 2.871530 27 C 6.352067 3.613875 2.343239 2.639157 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739055 3.611813 2.347022 4.929684 4.932186 30 C 6.831211 2.344210 3.602363 4.780324 4.372400 31 C 5.528758 1.356124 4.054720 3.668715 3.338866 32 H 8.279879 6.181709 6.175741 4.913409 3.114795 33 H 6.212992 2.659729 5.877797 4.676257 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130229 10.549193 6.050936 6.849800 37 H 4.411149 8.645042 11.383978 6.626877 7.504371 38 H 6.753999 10.702892 12.724784 8.014642 9.053506 39 H 7.106639 9.646515 9.796282 5.765412 7.683509 40 H 4.914383 7.286589 7.974247 3.589167 5.780556 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892005 43 H 7.266507 2.557343 4.498979 5.744433 5.025220 44 H 3.697093 2.323004 6.408457 3.345426 2.051628 45 H 3.623244 3.890638 6.706699 2.570730 2.056936 46 H 4.224701 4.805283 5.410885 2.565150 5.211980 47 H 3.539148 4.577208 6.402253 3.902248 5.932043 48 H 4.648307 3.725416 4.679275 3.269543 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685968 0.000000 9 N 9.802484 12.009815 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857490 0.000000 11 C 2.201574 1.318223 5.760055 11.721255 2.082555 12 C 2.439447 3.586974 3.289157 9.912090 3.467110 13 C 3.200923 4.418589 2.955136 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888726 3.133429 10.287285 6.727850 16 C 4.969140 6.462694 1.301349 8.865831 6.186791 17 C 6.457495 8.095996 2.300788 7.744513 7.710913 18 C 5.735005 7.614987 1.376318 6.843999 7.039721 19 C 8.877274 11.092810 6.465357 1.159306 9.986786 20 C 6.213901 8.285743 2.455675 5.377983 7.509303 21 C 7.218170 9.248119 3.729227 4.819468 8.471441 22 C 7.961585 10.073552 4.867496 3.501175 9.170394 23 C 7.824776 10.033364 5.070904 2.586476 9.005078 24 C 6.909077 9.155078 4.228731 3.501991 8.105953 25 C 6.045629 8.245076 2.849338 4.821079 7.314038 26 C 3.629060 4.166224 4.411392 11.314358 4.264327 27 C 4.008858 4.540351 5.169764 11.529892 4.474936 28 C 4.973195 4.961102 6.512329 12.854694 5.132512 29 C 5.561715 5.071182 7.179929 13.913672 5.583682 30 C 5.291026 4.729129 6.659034 13.743792 5.410215 31 C 4.375667 4.264051 5.336794 12.506173 4.771139 32 H 2.094341 2.144582 6.878290 10.883345 1.077380 33 H 3.224491 2.146678 6.089704 12.471016 3.140215 34 H 3.489373 5.407935 1.967711 8.146242 4.735038 35 H 5.065450 5.869304 3.314983 10.914990 6.008306 36 H 7.344565 8.953441 3.340411 7.705258 8.576572 37 H 7.610707 9.502818 4.075152 5.620154 8.844066 38 H 8.829037 10.891539 5.825493 3.482319 10.005557 39 H 7.090369 9.348992 4.862101 3.484376 8.221610 40 H 5.507839 7.693121 2.492083 5.632723 6.770187 41 H 3.959274 4.911735 4.922411 10.755426 4.542902 42 H 6.473389 5.757261 8.248441 14.921773 6.350100 43 H 6.046224 5.200223 7.413643 14.632958 6.069641 44 H 3.282812 3.900794 3.764360 10.636294 4.106706 45 H 2.614779 4.194881 2.694335 8.932798 3.811814 46 H 5.622776 7.071648 2.925252 9.532095 6.709863 47 H 6.653370 7.842078 3.442718 10.484606 7.719394 48 H 5.883873 6.795912 4.133249 11.228453 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477744 17 C 7.055168 4.644152 4.772854 3.903954 4.683437 18 C 6.702962 4.263327 4.239470 3.656740 4.326439 19 C 10.730694 8.837617 8.883706 8.882139 9.192043 20 C 7.543896 5.242755 5.251221 4.913002 5.438440 21 C 8.528484 6.307853 6.508925 6.130996 6.725996 22 C 9.482950 7.379773 7.568379 7.321354 7.829945 23 C 9.563784 7.549667 7.587101 7.508785 7.869208 24 C 8.700000 6.689584 6.544516 6.558749 6.808099 25 C 7.654286 5.489372 5.290291 5.200561 5.507908 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555351 3.568933 28 C 4.597018 4.770495 3.793368 4.696418 4.573076 29 C 4.611662 5.105912 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702610 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565507 33 H 1.077258 2.824838 3.698128 4.708387 5.895267 34 H 4.697014 2.633764 1.919647 2.483458 3.013877 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920497 5.584612 5.822683 4.937015 5.689056 37 H 8.702530 6.485027 6.814057 6.306312 7.010532 38 H 10.308112 8.251593 8.534829 8.253752 8.806349 39 H 9.005012 7.135447 6.874204 7.026174 7.143448 40 H 7.113593 4.984529 4.556707 4.566846 4.735494 41 H 4.521903 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152906 5.413376 6.115617 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180245 4.173879 2.771179 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817118 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828744 7.189098 6.532477 10.539380 7.366115 28 C 6.072041 8.467766 7.876912 11.882609 8.742270 29 C 6.522586 8.911168 8.508717 12.903270 9.519753 30 C 5.828407 8.133709 7.910527 12.685548 9.047989 31 C 4.499301 6.780703 6.560074 11.429122 7.715332 32 H 7.056283 8.494511 7.725630 10.095565 8.029962 33 H 5.475628 7.186645 7.019942 11.443305 8.012808 34 H 2.475530 4.219776 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676577 4.580872 2.144142 41 H 4.849161 7.104824 6.271756 9.807054 6.924385 42 H 7.579832 9.970932 9.580761 13.925780 10.588270 43 H 6.473449 8.682427 8.600894 13.557677 9.809165 44 H 3.045364 4.662994 4.600185 9.537678 5.744838 45 H 2.630123 3.928248 3.453828 7.855850 4.313801 46 H 2.745227 4.783688 4.141559 8.473373 5.015241 47 H 2.699285 4.526999 4.395811 9.380740 5.560389 48 H 3.427759 5.713916 5.375401 10.150876 6.475461 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708356 9.621409 9.373717 8.144674 7.051939 28 C 10.085304 11.002960 10.737483 9.490123 8.418087 29 C 10.820794 11.835272 11.697761 10.510039 9.360664 30 C 10.278922 11.387230 11.410096 10.320379 9.088976 31 C 8.922704 10.050323 10.128459 9.088309 7.828907 32 H 8.952205 9.515749 9.234400 8.341168 7.701041 33 H 8.978936 10.029578 10.217140 9.383595 8.255787 34 H 5.152271 6.030236 5.847308 4.707368 3.523085 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289036 9.090343 8.710376 7.424907 6.429668 42 H 11.895427 12.901269 12.738036 11.530906 10.401176 43 H 10.988965 12.147513 12.255273 11.215594 9.954339 44 H 6.706762 7.877215 8.208348 7.448686 6.200790 45 H 5.307381 6.354001 6.568894 5.799374 4.633445 46 H 6.364362 7.339658 7.212907 6.060893 4.841218 47 H 6.750100 7.894853 8.043423 7.082305 5.781819 48 H 7.781497 8.868924 8.852978 7.736363 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145812 5.725054 6.274640 6.269689 33 H 3.384840 4.294073 4.722413 4.435518 3.549198 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235100 8.257746 9.529641 9.937893 9.111981 37 H 8.324845 9.154286 10.513499 11.134183 10.470014 38 H 10.034904 10.648230 12.030657 12.830840 12.334624 39 H 8.106714 8.179938 9.477233 10.591403 10.541748 40 H 5.850880 6.104212 7.452395 8.450272 8.274826 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360022 3.612571 4.717615 5.485744 5.324485 47 H 3.996331 4.612016 5.523568 5.913407 5.448336 48 H 2.664197 3.039436 3.796022 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728722 0.000000 33 H 2.925707 4.152312 0.000000 34 H 4.416534 5.378303 5.239265 0.000000 35 H 2.802891 7.007236 4.400770 3.492133 0.000000 36 H 7.762257 9.341192 8.022061 5.255954 5.199291 37 H 9.095797 9.397677 9.049975 5.699030 6.827654 38 H 10.983225 10.334290 10.833388 7.059781 8.936285 39 H 9.382274 8.349231 9.756930 4.968006 8.038920 40 H 7.071497 7.170668 7.728507 2.697848 5.585440 41 H 3.358203 5.068154 4.992429 3.153527 4.414105 42 H 3.376697 6.959475 5.209153 6.904070 5.946092 43 H 2.129267 6.949345 3.779335 6.532674 4.528912 44 H 2.970167 5.152673 2.544659 3.532856 2.452073 45 H 4.131225 4.678891 3.707844 2.392757 3.254887 46 H 4.353078 7.437935 6.386797 2.556860 3.053972 47 H 4.501040 8.581257 6.690949 3.842505 2.509438 48 H 3.199725 7.599710 5.770394 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845900 10.140887 7.356121 5.430033 42 H 10.993073 12.212241 13.901596 11.573609 9.471822 43 H 9.607857 11.095353 13.061162 11.490798 9.186467 44 H 5.523350 6.715938 8.683779 7.987685 5.781705 45 H 4.825252 5.497357 7.203577 6.322953 4.276817 46 H 5.801266 6.804490 8.360308 6.285736 3.968439 47 H 5.430100 6.938903 8.819475 7.495946 5.128530 48 H 6.718455 8.073489 9.858032 7.989896 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373222 6.437553 6.188000 4.651097 4.329902 47 H 4.721966 6.817007 6.074854 4.767973 4.905320 48 H 3.317002 5.104607 4.705760 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768326933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369854927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3161 436. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000004765 0.000001656 2 9 0.000002533 0.000003767 0.000001750 3 9 -0.000002080 -0.000001698 -0.000000920 4 8 -0.000000933 -0.000001020 -0.000000434 5 7 0.000004028 -0.000001022 0.000000235 6 7 0.000003960 -0.000003199 -0.000000470 7 7 0.000006139 -0.000002559 -0.000000002 8 7 -0.000001250 0.000000983 0.000000254 9 7 -0.000003317 -0.000006700 -0.000002870 10 6 0.000005281 -0.000004006 -0.000000507 11 6 0.000005494 -0.000000547 0.000000662 12 6 0.000002621 0.000000471 0.000000578 13 6 0.000000426 0.000000763 0.000000302 14 6 -0.000000923 0.000002734 0.000000873 15 6 -0.000003305 0.000002943 0.000000489 16 6 -0.000000942 0.000002643 0.000000721 17 6 -0.000000219 0.000003234 0.000001120 18 6 -0.000001044 0.000001248 0.000000329 19 6 -0.000003078 -0.000005255 -0.000002447 20 6 -0.000001540 -0.000000344 -0.000000404 21 6 -0.000000887 -0.000000324 -0.000000282 22 6 -0.000001338 -0.000001896 -0.000000909 23 6 -0.000002516 -0.000003635 -0.000001691 24 6 -0.000003119 -0.000003776 -0.000001815 25 6 -0.000002577 -0.000002147 -0.000001124 26 6 0.000000190 0.000000884 0.000000287 27 6 -0.000000940 -0.000000479 -0.000000326 28 6 -0.000000889 -0.000000346 -0.000000305 29 6 0.000000152 0.000001173 0.000000469 30 6 0.000001370 0.000002562 0.000001138 31 6 0.000001463 0.000002349 0.000001072 32 1 0.000005596 -0.000005615 -0.000001095 33 1 0.000005883 0.000000757 0.000001214 34 1 -0.000001099 -0.000000980 -0.000000568 35 1 -0.000000037 0.000004101 0.000001458 36 1 -0.000000062 0.000003884 0.000001388 37 1 -0.000000089 0.000001057 0.000000362 38 1 -0.000000936 -0.000001813 -0.000000826 39 1 -0.000003919 -0.000005121 -0.000002438 40 1 -0.000003069 -0.000002240 -0.000001278 41 1 -0.000001792 -0.000001733 -0.000000902 42 1 0.000000138 0.000001262 0.000000477 43 1 0.000002256 0.000003806 0.000001710 44 1 0.000003460 0.000001957 0.000001279 45 1 0.000002628 0.000000035 0.000000414 46 1 -0.000004210 0.000001584 -0.000000088 47 1 -0.000004152 0.000004364 0.000000879 48 1 -0.000003437 0.000003130 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000039 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 50 DE= -2.41D-11 DEPred=-1.45D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00241 0.00268 0.00311 0.00677 Eigenvalues --- 0.00832 0.01141 0.01395 0.01608 0.01694 Eigenvalues --- 0.01833 0.01888 0.01934 0.02108 0.02124 Eigenvalues --- 0.02184 0.02192 0.02226 0.02241 0.02245 Eigenvalues --- 0.02250 0.02258 0.02267 0.02280 0.02285 Eigenvalues --- 0.02298 0.02312 0.02316 0.02342 0.02513 Eigenvalues --- 0.02602 0.02776 0.03693 0.03945 0.04672 Eigenvalues --- 0.04769 0.04992 0.05420 0.05451 0.05604 Eigenvalues --- 0.05699 0.05903 0.05974 0.06531 0.06905 Eigenvalues --- 0.07525 0.08233 0.08421 0.09593 0.12918 Eigenvalues --- 0.15133 0.15274 0.15808 0.15897 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16032 0.16072 0.16103 0.16600 0.17183 Eigenvalues --- 0.19244 0.19827 0.20765 0.22037 0.22059 Eigenvalues --- 0.22745 0.22870 0.23122 0.23767 0.23946 Eigenvalues --- 0.24419 0.24486 0.24688 0.24988 0.25015 Eigenvalues --- 0.25235 0.25598 0.25783 0.26358 0.27072 Eigenvalues --- 0.29447 0.29913 0.30446 0.31542 0.32586 Eigenvalues --- 0.33320 0.34042 0.34744 0.34964 0.35022 Eigenvalues --- 0.35084 0.35143 0.35356 0.35833 0.35939 Eigenvalues --- 0.35953 0.35993 0.36035 0.36073 0.36202 Eigenvalues --- 0.36374 0.36491 0.36553 0.36828 0.38334 Eigenvalues --- 0.39282 0.40986 0.41739 0.42496 0.42744 Eigenvalues --- 0.43045 0.43717 0.46139 0.46317 0.46684 Eigenvalues --- 0.46995 0.47342 0.47600 0.47978 0.48389 Eigenvalues --- 0.48844 0.49285 0.50197 0.52128 0.52670 Eigenvalues --- 0.53360 0.53695 0.54604 0.55656 0.60192 Eigenvalues --- 0.63547 0.67500 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.13881713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06323639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 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D102 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.605228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102063 6.705072 2 9 0 -1.702572 11.028464 3.033269 3 9 0 2.318842 9.176369 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285401 4.982139 6 7 0 2.363775 11.070284 5.335510 7 7 0 2.163346 13.021397 4.213840 8 7 0 -0.479514 7.325986 6.511638 9 7 0 3.574654 4.013456 12.030598 10 6 0 2.969183 12.138492 4.854038 11 6 0 0.981861 12.445091 4.312206 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259680 7.087757 3.486263 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170216 7.374776 8.071372 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524348 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275981 10.079606 22 6 0 0.688126 5.664703 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179040 5.260854 9.070835 25 6 0 1.273947 5.871860 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993053 28 6 0 1.315272 9.632008 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029089 12.288384 4.976025 33 1 0 0.044310 12.819362 3.936170 34 1 0 0.998557 7.859073 5.327148 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727208 7.231672 8.980913 37 1 0 -1.123436 6.682029 10.483728 38 1 0 0.467969 5.586159 11.989922 39 1 0 3.106836 4.864819 8.684377 40 1 0 1.491698 5.950075 7.168667 41 1 0 1.938783 8.470470 2.379794 42 1 0 0.529074 10.867679 -0.869145 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907788 10.831031 5.207133 45 1 0 0.197761 9.919859 6.242131 46 1 0 -0.407912 6.452239 3.720860 47 1 0 -2.174116 6.514474 3.626850 48 1 0 -1.195172 7.385552 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381503 3.407043 5.619114 3.011395 0.000000 6 N 6.197991 4.673034 5.734224 3.115623 1.348595 7 N 7.487621 4.506756 5.763458 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221960 9.008062 10.429969 10 C 7.361428 5.135432 5.788750 4.236681 2.076638 11 C 6.298617 3.293736 5.633370 4.137103 1.342893 12 C 3.966377 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753261 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475706 4.993798 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460048 12.314804 7.979498 9.425333 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860204 6.111149 7.261934 22 C 6.060153 9.845216 11.672920 6.988354 8.196750 23 C 6.749431 10.108663 11.262219 6.771910 8.244805 24 C 6.283861 9.207847 9.951322 5.598046 7.363426 25 C 4.971694 7.898491 8.994518 4.464897 6.312589 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279841 6.181718 6.175755 4.913412 3.114795 33 H 6.212959 2.659727 5.877780 4.676249 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549191 6.050925 6.849764 37 H 4.411150 8.645012 11.383952 6.626843 7.504301 38 H 6.754001 10.702876 12.724760 8.014618 9.053464 39 H 7.106636 9.646551 9.796298 5.765445 7.683599 40 H 4.914378 7.286626 7.974270 3.589214 5.780652 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697057 2.323004 6.408455 3.345426 2.051628 45 H 3.623205 3.890638 6.706699 2.570730 2.056936 46 H 4.224717 4.805285 5.410896 2.565153 5.211983 47 H 3.539181 4.577205 6.402256 3.902250 5.932043 48 H 4.648325 3.725418 4.679277 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802513 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857523 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439447 3.586973 3.289168 9.912113 3.467110 13 C 3.200927 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133417 10.287263 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457461 8.095965 2.300788 7.744512 7.710879 18 C 5.734993 7.614979 1.376318 6.843998 7.039709 19 C 8.877299 11.092841 6.465355 1.159306 9.986814 20 C 6.213901 8.285747 2.455675 5.377982 7.509304 21 C 7.218125 9.248081 3.729223 4.819468 8.471396 22 C 7.961554 10.073527 4.867494 3.501175 9.170362 23 C 7.824794 10.033387 5.070903 2.586476 9.005098 24 C 6.909143 9.155145 4.228731 3.501991 8.106023 25 C 6.045692 8.245138 2.849339 4.821079 7.314103 26 C 3.629069 4.166224 4.411394 11.314361 4.264334 27 C 4.008868 4.540348 5.169765 11.529890 4.474943 28 C 4.973206 4.961100 6.512329 12.854691 5.132521 29 C 5.561727 5.071183 7.179930 13.913672 5.583693 30 C 5.291037 4.729133 6.659036 13.743797 5.410225 31 C 4.375676 4.264054 5.336796 12.506180 4.771147 32 H 2.094341 2.144582 6.878298 10.883379 1.077380 33 H 3.224491 2.146679 6.089713 12.471050 3.140215 34 H 3.489380 5.407937 1.967712 8.146243 4.735042 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344522 8.953402 3.340411 7.705255 8.576528 37 H 7.610622 9.502738 4.075146 5.620155 8.843977 38 H 8.828981 10.891488 5.825489 3.482319 10.005497 39 H 7.090476 9.349099 4.862103 3.484375 8.221725 40 H 5.507951 7.693225 2.492086 5.632723 6.770300 41 H 3.959282 4.911730 4.922411 10.755420 4.542906 42 H 6.473401 5.757263 8.248441 14.921772 6.350112 43 H 6.046234 5.200229 7.413645 14.632965 6.069653 44 H 3.282811 3.900795 3.764371 10.636320 4.106706 45 H 2.614776 4.194881 2.694348 8.932825 3.811812 46 H 5.622783 7.071650 2.925235 9.532064 6.709868 47 H 6.653374 7.842078 3.442707 10.484581 7.719397 48 H 5.883878 6.795912 4.133238 11.228428 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837638 8.883711 8.882135 9.192022 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528453 6.307829 6.508908 6.130991 6.725996 22 C 9.482932 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549683 7.587105 7.508781 7.869189 24 C 8.700060 6.689630 6.544536 6.558748 6.808069 25 C 7.654342 5.489417 5.290312 5.200561 5.507880 26 C 3.286689 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597012 4.770495 3.793368 4.696419 4.573080 29 C 4.611658 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406300 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920464 5.584584 5.822671 4.937015 5.689070 37 H 8.702462 6.484974 6.814025 6.306304 7.010541 38 H 10.308072 8.251564 8.534808 8.253746 8.806349 39 H 9.005105 7.135515 6.874238 7.026175 7.143410 40 H 7.113686 4.984605 4.556749 4.566848 4.735452 41 H 4.521895 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876909 11.882606 8.742267 29 C 6.522585 8.911163 8.508714 12.903270 9.519752 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715332 32 H 7.056278 8.494474 7.725617 10.095593 8.029960 33 H 5.475623 7.186623 7.019939 11.443335 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271753 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045360 4.662970 4.600183 9.537701 5.744845 45 H 2.630116 3.928217 3.453821 7.855875 4.313807 46 H 2.745225 4.783696 4.141552 8.473343 5.015225 47 H 2.699288 4.527021 4.395813 9.380717 5.560382 48 H 3.427760 5.713926 5.375398 10.150852 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054904 9.002527 7.889291 6.678368 27 C 8.708339 9.621394 9.373714 8.144686 7.051952 28 C 10.085287 11.002945 10.737480 9.490134 8.418099 29 C 10.820778 11.835259 11.697761 10.510052 9.360677 30 C 10.278908 11.387219 11.410099 10.320395 9.088992 31 C 8.922689 10.050313 10.128463 9.088328 7.828925 32 H 8.952154 9.515711 9.234419 8.341242 7.701108 33 H 8.978912 10.029566 10.217164 9.383651 8.255838 34 H 5.152253 6.030221 5.847308 4.707384 3.523105 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090327 8.710371 7.424916 6.429680 42 H 11.895412 12.901255 12.738034 11.530918 10.401188 43 H 10.988951 12.147503 12.255278 11.215612 9.954356 44 H 6.706743 7.877206 8.208367 7.448730 6.200832 45 H 5.307353 6.353986 6.568915 5.799428 4.633499 46 H 6.364357 7.339646 7.212880 6.060853 4.841180 47 H 6.750110 7.894856 8.043404 7.082267 5.781783 48 H 7.781494 8.868915 8.852958 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145823 5.725068 6.274656 6.269703 33 H 3.384828 4.294058 4.722397 4.435502 3.549186 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324815 9.154258 10.513471 11.134156 10.469985 38 H 10.034884 10.648207 12.030635 12.830819 12.334605 39 H 8.106744 8.179962 9.477254 10.591427 10.541776 40 H 5.850915 6.104243 7.452422 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996331 4.612019 5.523570 5.913407 5.448334 48 H 2.664197 3.039437 3.796024 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762246 9.341145 8.022033 5.255944 5.199292 37 H 9.095768 9.397580 9.049917 5.699000 6.827647 38 H 10.983206 10.334221 10.833357 7.059760 8.936282 39 H 9.382306 8.349355 9.757012 4.968036 8.038925 40 H 7.071530 7.170787 7.728588 2.697897 5.585445 41 H 3.358203 5.068162 4.992414 3.153526 4.414107 42 H 3.376697 6.959491 5.209138 6.904069 5.946092 43 H 2.129267 6.949359 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353083 7.437943 6.386793 2.556853 3.053973 47 H 4.501038 8.581262 6.690943 3.842502 2.509436 48 H 3.199727 7.599715 5.770386 3.655817 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767168 4.285359 4.942160 2.466542 0.000000 41 H 8.178072 8.845872 10.140863 7.356142 5.430063 42 H 10.993068 12.212214 13.901575 11.573632 9.471847 43 H 9.607847 11.095325 13.061144 11.490829 9.186497 44 H 5.523322 6.715890 8.683756 7.987748 5.781771 45 H 4.825217 5.497295 7.203546 6.323031 4.276906 46 H 5.801276 6.804495 8.360301 6.285686 3.968382 47 H 5.430127 6.938932 8.819487 7.495892 5.128471 48 H 6.718468 8.073494 9.858028 7.989857 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373232 6.437561 6.188004 4.651098 4.329901 47 H 4.721970 6.817008 6.074852 4.767971 4.905318 48 H 3.317001 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770192173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371720114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000008 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3403 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2548 485. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004696 0.000001733 2 9 0.000002565 0.000003755 0.000001731 3 9 -0.000002067 -0.000001712 -0.000000925 4 8 -0.000000775 -0.000000989 -0.000000576 5 7 0.000004104 -0.000001208 0.000000330 6 7 0.000003773 -0.000003073 -0.000000530 7 7 0.000006436 -0.000002522 0.000000141 8 7 -0.000001253 0.000001046 0.000000066 9 7 -0.000003390 -0.000006642 -0.000002924 10 6 0.000005263 -0.000003890 -0.000000642 11 6 0.000005448 -0.000000785 0.000000672 12 6 0.000002694 0.000000605 0.000000590 13 6 0.000000156 0.000000587 0.000000300 14 6 -0.000000864 0.000002837 0.000000840 15 6 -0.000003370 0.000002981 0.000000492 16 6 -0.000000762 0.000002604 0.000000878 17 6 -0.000000454 0.000003233 0.000001128 18 6 -0.000001024 0.000001374 0.000000267 19 6 -0.000002975 -0.000005304 -0.000002386 20 6 -0.000001498 -0.000000422 -0.000000371 21 6 -0.000000977 -0.000000297 -0.000000193 22 6 -0.000001465 -0.000001907 -0.000000896 23 6 -0.000002409 -0.000003700 -0.000001685 24 6 -0.000003035 -0.000003751 -0.000001807 25 6 -0.000002569 -0.000002119 -0.000001228 26 6 0.000000261 0.000000839 0.000000370 27 6 -0.000000884 -0.000000535 -0.000000313 28 6 -0.000000863 -0.000000361 -0.000000305 29 6 0.000000180 0.000001165 0.000000438 30 6 0.000001323 0.000002606 0.000001157 31 6 0.000001318 0.000002478 0.000001066 32 1 0.000005569 -0.000005635 -0.000001116 33 1 0.000005786 0.000000861 0.000001195 34 1 -0.000001146 -0.000001056 -0.000000480 35 1 -0.000000026 0.000004083 0.000001451 36 1 -0.000000079 0.000003906 0.000001374 37 1 -0.000000069 0.000000981 0.000000351 38 1 -0.000000966 -0.000001833 -0.000000786 39 1 -0.000003895 -0.000005093 -0.000002452 40 1 -0.000003039 -0.000002209 -0.000001275 41 1 -0.000001806 -0.000001739 -0.000000908 42 1 0.000000134 0.000001268 0.000000458 43 1 0.000002273 0.000003796 0.000001715 44 1 0.000003418 0.000001987 0.000001274 45 1 0.000002619 0.000000024 0.000000417 46 1 -0.000004157 0.000001573 -0.000000070 47 1 -0.000004125 0.000004372 0.000000881 48 1 -0.000003446 0.000003125 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 51 DE= 4.82D-11 DEPred=-1.61D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00256 0.00269 0.00331 0.00684 Eigenvalues --- 0.00839 0.01139 0.01389 0.01597 0.01694 Eigenvalues --- 0.01832 0.01884 0.01933 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02281 0.02286 Eigenvalues --- 0.02298 0.02311 0.02316 0.02341 0.02511 Eigenvalues --- 0.02598 0.02774 0.03696 0.03942 0.04670 Eigenvalues --- 0.04812 0.04989 0.05422 0.05452 0.05604 Eigenvalues --- 0.05700 0.05892 0.05993 0.06529 0.06900 Eigenvalues --- 0.07514 0.08196 0.08444 0.09594 0.12913 Eigenvalues --- 0.15162 0.15266 0.15829 0.15895 0.15984 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16033 0.16075 0.16109 0.16621 0.17187 Eigenvalues --- 0.19238 0.19786 0.20825 0.22036 0.22059 Eigenvalues --- 0.22730 0.22886 0.23124 0.23770 0.23945 Eigenvalues --- 0.24419 0.24484 0.24679 0.24987 0.25015 Eigenvalues --- 0.25242 0.25616 0.25790 0.26347 0.27119 Eigenvalues --- 0.29475 0.29928 0.30449 0.31554 0.32603 Eigenvalues --- 0.33325 0.34050 0.34741 0.34964 0.35023 Eigenvalues --- 0.35089 0.35151 0.35356 0.35832 0.35938 Eigenvalues --- 0.35953 0.35993 0.36036 0.36077 0.36205 Eigenvalues --- 0.36376 0.36492 0.36557 0.36819 0.38279 Eigenvalues --- 0.39299 0.41000 0.41759 0.42521 0.42738 Eigenvalues --- 0.43050 0.43727 0.46138 0.46307 0.46703 Eigenvalues --- 0.46970 0.47341 0.47604 0.47992 0.48394 Eigenvalues --- 0.48844 0.49317 0.50258 0.52091 0.52681 Eigenvalues --- 0.53370 0.53700 0.54620 0.55644 0.60178 Eigenvalues --- 0.63548 0.67352 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.57387664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75753165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.178669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102021 6.705060 2 9 0 -1.702558 11.028486 3.033287 3 9 0 2.318812 9.176351 -0.076751 4 8 0 1.178279 8.316386 4.488222 5 7 0 1.080229 11.285383 4.982135 6 7 0 2.363805 11.070247 5.335484 7 7 0 2.163383 13.021374 4.213836 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574671 4.013516 12.030621 10 6 0 2.969219 12.138452 4.854013 11 6 0 0.981892 12.445080 4.312215 12 6 0 0.046755 10.313271 5.239723 13 6 0 0.063703 9.133611 4.237819 14 6 0 -1.257060 8.317697 4.394705 15 6 0 -1.259709 7.087772 3.486259 16 6 0 -1.426518 7.894091 5.823189 17 6 0 -2.170236 7.374734 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819468 4.524395 11.314618 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207168 6.275918 10.079596 22 6 0 0.688092 5.664654 10.935346 23 6 0 1.889304 5.153251 10.433623 24 6 0 2.179081 5.260947 9.070860 25 6 0 1.273983 5.871938 8.223272 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993044 28 6 0 1.315253 9.632000 0.691712 29 6 0 0.419263 10.535681 0.152278 30 6 0 -0.609692 11.000319 0.959602 31 6 0 -0.701803 10.541726 2.258285 32 1 0 4.029128 12.288329 4.975984 33 1 0 0.044341 12.819369 3.936198 34 1 0 0.998552 7.859061 5.327140 35 1 0 -2.084892 8.972568 4.124031 36 1 0 -2.727235 7.231612 8.980892 37 1 0 -1.123510 6.681902 10.483705 38 1 0 0.467906 5.586061 11.989907 39 1 0 3.106909 4.864973 8.684415 40 1 0 1.491762 5.950201 7.168697 41 1 0 1.938760 8.470448 2.379777 42 1 0 0.529061 10.867688 -0.869143 43 1 0 -1.335768 11.712398 0.596541 44 1 0 -0.907763 10.831034 5.207145 45 1 0 0.197784 9.919847 6.242131 46 1 0 -0.407941 6.452247 3.720842 47 1 0 -2.174146 6.514493 3.626854 48 1 0 -1.195211 7.385571 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846130 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783234 0.000000 5 N 5.381550 3.407038 5.619113 3.011397 0.000000 6 N 6.198040 4.673025 5.734209 3.115618 1.348595 7 N 7.487669 4.506750 5.763461 4.814834 2.185673 8 N 2.551168 5.225247 7.393333 2.797031 4.522049 9 N 9.328764 12.570241 13.221970 9.008061 10.429930 10 C 7.361478 5.135423 5.788739 4.236680 2.076638 11 C 6.298662 3.293732 5.633379 4.137108 1.342893 12 C 3.966420 2.905166 5.892344 2.415088 1.442020 13 C 3.993413 2.856769 4.868558 1.404578 2.493483 14 C 2.844356 3.065992 5.789478 2.437134 3.822977 15 C 3.753236 3.991307 5.464706 2.908128 5.033179 16 C 1.731539 4.205256 7.104996 2.957268 4.300234 17 C 1.712111 6.241058 9.475709 4.993810 5.949959 18 C 2.538531 6.273898 8.763292 4.101132 5.465139 19 C 8.172123 11.460033 12.314813 7.979497 9.425299 20 C 3.975686 7.546532 9.492255 4.775290 6.240484 21 C 4.688787 8.629807 10.860224 6.111173 7.261972 22 C 6.060152 9.845224 11.672941 6.988374 8.196773 23 C 6.749432 10.108652 11.262228 6.771911 8.244778 24 C 6.283864 9.207818 9.951316 5.598024 7.363354 25 C 4.971697 7.898464 8.994509 4.464872 6.312519 26 C 5.203107 2.364142 3.615168 2.348881 2.871530 27 C 6.352068 3.613875 2.343240 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020334 4.603981 29 C 7.739057 3.611814 2.347022 4.929684 4.932185 30 C 6.831214 2.344210 3.602363 4.780324 4.372398 31 C 5.528761 1.356124 4.054720 3.668715 3.338865 32 H 8.279890 6.181707 6.175736 4.913408 3.114795 33 H 6.213001 2.659730 5.877802 4.676260 2.126067 34 H 4.143991 4.754263 5.716675 0.972230 3.444617 35 H 2.843829 2.358539 6.089393 3.348357 4.012910 36 H 2.442867 7.130233 10.549194 6.050939 6.849810 37 H 4.411148 8.645046 11.383984 6.626884 7.504384 38 H 6.753999 10.702894 12.724789 8.014648 9.053512 39 H 7.106639 9.646507 9.796280 5.765405 7.683487 40 H 4.914384 7.286582 7.974244 3.589157 5.780535 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763003 4.498326 2.586835 5.969253 5.892004 43 H 7.266510 2.557343 4.498979 5.744433 5.025218 44 H 3.697104 2.323003 6.408456 3.345427 2.051627 45 H 3.623255 3.890638 6.706699 2.570730 2.056937 46 H 4.224697 4.805282 5.410881 2.565148 5.211979 47 H 3.539137 4.577210 6.402253 3.902247 5.932043 48 H 4.648301 3.725416 4.679277 3.269545 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846362 6.685965 0.000000 9 N 9.802475 12.009803 7.607108 0.000000 10 C 1.318864 1.356005 6.148269 10.857479 0.000000 11 C 2.201574 1.318223 5.760052 11.721244 2.082555 12 C 2.439447 3.586974 3.289154 9.912083 3.467111 13 C 3.200922 4.418590 2.955135 9.963435 4.225020 14 C 4.644595 5.818652 2.463629 10.008936 5.715817 15 C 5.692943 6.888727 3.133432 10.287293 6.727849 16 C 4.969142 6.462695 1.301349 8.865831 6.186792 17 C 6.457504 8.096004 2.300788 7.744514 7.710923 18 C 5.735008 7.614989 1.376318 6.843999 7.039723 19 C 8.877266 11.092799 6.465357 1.159306 9.986777 20 C 6.213900 8.285741 2.455675 5.377983 7.509302 21 C 7.218178 9.248126 3.729227 4.819467 8.471450 22 C 7.961590 10.073555 4.867497 3.501175 9.170399 23 C 7.824769 10.033356 5.070905 2.586476 9.005071 24 C 6.909061 9.155061 4.228731 3.501991 8.105935 25 C 6.045615 8.245062 2.849337 4.821079 7.314023 26 C 3.629058 4.166224 4.411391 11.314357 4.264325 27 C 4.008855 4.540351 5.169764 11.529893 4.474934 28 C 4.973192 4.961102 6.512329 12.854695 5.132509 29 C 5.561711 5.071181 7.179929 13.913672 5.583678 30 C 5.291023 4.729127 6.659034 13.743790 5.410211 31 C 4.375665 4.264050 5.336793 12.506171 4.771136 32 H 2.094341 2.144582 6.878288 10.883334 1.077380 33 H 3.224491 2.146678 6.089701 12.471005 3.140215 34 H 3.489370 5.407934 1.967711 8.146242 4.735036 35 H 5.065450 5.869304 3.314982 10.914990 6.008305 36 H 7.344577 8.953452 3.340411 7.705258 8.576584 37 H 7.610724 9.502833 4.075153 5.620154 8.844083 38 H 8.829047 10.891547 5.825493 3.482319 10.005567 39 H 7.090343 9.348967 4.862101 3.484376 8.221583 40 H 5.507813 7.693098 2.492082 5.632723 6.770162 41 H 3.959271 4.911736 4.922411 10.755428 4.542900 42 H 6.473385 5.757260 8.248441 14.921773 6.350096 43 H 6.046221 5.200221 7.413643 14.632955 6.069638 44 H 3.282812 3.900793 3.764357 10.636287 4.106707 45 H 2.614780 4.194881 2.694331 8.932789 3.811815 46 H 5.622773 7.071646 2.925258 9.532105 6.709860 47 H 6.653369 7.842079 3.442720 10.484612 7.719394 48 H 5.883873 6.795914 4.133253 11.228462 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504109 1.499575 2.477744 17 C 7.055175 4.644159 4.772857 3.903954 4.683433 18 C 6.702963 4.263328 4.239470 3.656740 4.326440 19 C 10.730685 8.837611 8.883704 8.882140 9.192050 20 C 7.543893 5.242753 5.251221 4.913003 5.438444 21 C 8.528489 6.307857 6.508928 6.130997 6.725997 22 C 9.482951 7.379774 7.568381 7.321355 7.829948 23 C 9.563776 7.549661 7.587099 7.508786 7.869213 24 C 8.699985 6.689573 6.544512 6.558750 6.808107 25 C 7.654273 5.489361 5.290286 5.200561 5.507915 26 C 3.286694 2.527580 1.516864 2.516092 3.004559 27 C 4.015952 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573075 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565505 33 H 1.077258 2.824839 3.698130 4.708389 5.895269 34 H 4.697013 2.633763 1.919646 2.483459 3.013879 35 H 4.636693 2.754301 2.157624 1.089690 2.154098 36 H 7.920507 5.584620 5.822686 4.937014 5.689052 37 H 8.702542 6.485037 6.814063 6.306314 7.010530 38 H 10.308117 8.251597 8.534832 8.253753 8.806351 39 H 9.004990 7.135431 6.874197 7.026175 7.143459 40 H 7.113573 4.984512 4.556698 4.566847 4.735504 41 H 4.521904 3.892939 2.721754 3.781076 3.655995 42 H 5.435043 6.152905 5.413376 6.115617 6.037962 43 H 4.440113 5.042625 4.676277 5.094727 5.453753 44 H 2.641372 1.086391 2.182793 2.664382 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180244 4.173878 2.771178 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192132 5.723863 10.261827 6.736606 27 C 4.828744 7.189100 6.532478 10.539381 7.366116 28 C 6.072041 8.467767 7.876913 11.882610 8.742271 29 C 6.522586 8.911169 8.508717 12.903270 9.519754 30 C 5.828408 8.133711 7.910528 12.685546 9.047989 31 C 4.499302 6.780705 6.560074 11.429120 7.715332 32 H 7.056285 8.494521 7.725633 10.095555 8.029961 33 H 5.475630 7.186652 7.019942 11.443295 8.012805 34 H 2.475531 4.219778 3.209174 7.091235 3.807386 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031665 2.676577 4.580872 2.144142 41 H 4.849161 7.104825 6.271757 9.807056 6.924387 42 H 7.579833 9.970933 9.580762 13.925780 10.588271 43 H 6.473450 8.682429 8.600895 13.557675 9.809164 44 H 3.045365 4.663000 4.600186 9.537671 5.744836 45 H 2.630124 3.928256 3.453829 7.855842 4.313798 46 H 2.745228 4.783688 4.141563 8.473383 5.015247 47 H 2.699283 4.526992 4.395809 9.380745 5.560390 48 H 3.427759 5.713913 5.375403 10.150884 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054918 9.002524 7.889271 6.678347 27 C 8.708360 9.621412 9.373718 8.144672 7.051936 28 C 10.085307 11.002963 10.737484 9.490122 8.418086 29 C 10.820797 11.835275 11.697762 10.510037 9.360662 30 C 10.278925 11.387231 11.410095 10.320375 9.088973 31 C 8.922706 10.050325 10.128458 9.088305 7.828903 32 H 8.952215 9.515755 9.234393 8.341150 7.701025 33 H 8.978939 10.029578 10.217132 9.383582 8.255775 34 H 5.152276 6.030239 5.847309 4.707364 3.523081 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910539 4.235529 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090347 8.710378 7.424906 6.429667 42 H 11.895431 12.901272 12.738036 11.530904 10.401174 43 H 10.988967 12.147515 12.255272 11.215590 9.954336 44 H 6.706765 7.877216 8.208342 7.448675 6.200780 45 H 5.307386 6.354001 6.568887 5.799361 4.633432 46 H 6.364367 7.339664 7.212916 6.060905 4.841229 47 H 6.750097 7.894852 8.043427 7.082313 5.781827 48 H 7.781499 8.868927 8.852985 7.736372 6.466812 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145808 5.725049 6.274635 6.269685 33 H 3.384843 4.294077 4.722417 4.435522 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708933 3.937824 4.876131 4.948630 4.037525 36 H 7.235102 8.257748 9.529642 9.937895 9.111983 37 H 8.324851 9.154292 10.513504 11.134189 10.470019 38 H 10.034908 10.648235 12.030662 12.830844 12.334628 39 H 8.106708 8.179934 9.477229 10.591398 10.541742 40 H 5.850873 6.104207 7.452391 8.450267 8.274821 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360019 3.612567 4.717611 5.485740 5.324482 47 H 3.996332 4.612016 5.523569 5.913409 5.448338 48 H 2.664198 3.039438 3.796024 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925710 4.152312 0.000000 34 H 4.416534 5.378301 5.239265 0.000000 35 H 2.802892 7.007235 4.400772 3.492133 0.000000 36 H 7.762259 9.341205 8.022069 5.255957 5.199291 37 H 9.095802 9.397696 9.049985 5.699037 6.827654 38 H 10.983228 10.334303 10.833392 7.059786 8.936285 39 H 9.382268 8.349201 9.756910 4.968000 8.038919 40 H 7.071490 7.170641 7.728489 2.697838 5.585440 41 H 3.358203 5.068150 4.992433 3.153527 4.414105 42 H 3.376697 6.959469 5.209157 6.904070 5.946093 43 H 2.129267 6.949341 3.779338 6.532674 4.528912 44 H 2.970167 5.152674 2.544658 3.532855 2.452073 45 H 4.131225 4.678892 3.707843 2.392756 3.254888 46 H 4.353076 7.437932 6.386798 2.556862 3.053972 47 H 4.501042 8.581256 6.690952 3.842505 2.509439 48 H 3.199726 7.599709 5.770397 3.655829 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845906 10.140892 7.356118 5.430028 42 H 10.993075 12.212246 13.901600 11.573605 9.471818 43 H 9.607860 11.095358 13.061165 11.490792 9.186461 44 H 5.523358 6.715946 8.683782 7.987670 5.781690 45 H 4.825262 5.497368 7.203582 6.322935 4.276797 46 H 5.801264 6.804492 8.360312 6.285751 3.968454 47 H 5.430092 6.938896 8.819472 7.495958 5.128543 48 H 6.718451 8.073488 9.858034 7.989908 5.623946 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118636 1.767397 0.000000 46 H 3.373217 6.437550 6.187997 4.651097 4.329903 47 H 4.721965 6.817009 6.074857 4.767974 4.905320 48 H 3.317004 5.104608 4.705760 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767940185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369468196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000006 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2834 865. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 0.000004784 0.000001655 2 9 0.000002533 0.000003758 0.000001742 3 9 -0.000002086 -0.000001691 -0.000000912 4 8 -0.000000952 -0.000000987 -0.000000400 5 7 0.000004035 -0.000001026 0.000000208 6 7 0.000003986 -0.000003223 -0.000000468 7 7 0.000006092 -0.000002584 -0.000000080 8 7 -0.000001227 0.000000982 0.000000271 9 7 -0.000003293 -0.000006718 -0.000002853 10 6 0.000005278 -0.000004020 -0.000000455 11 6 0.000005496 -0.000000463 0.000000722 12 6 0.000002597 0.000000461 0.000000566 13 6 0.000000481 0.000000780 0.000000305 14 6 -0.000000939 0.000002723 0.000000891 15 6 -0.000003292 0.000002935 0.000000461 16 6 -0.000001002 0.000002631 0.000000699 17 6 -0.000000185 0.000003230 0.000001130 18 6 -0.000001057 0.000001232 0.000000325 19 6 -0.000003133 -0.000005223 -0.000002485 20 6 -0.000001544 -0.000000325 -0.000000413 21 6 -0.000000874 -0.000000329 -0.000000280 22 6 -0.000001310 -0.000001896 -0.000000906 23 6 -0.000002517 -0.000003637 -0.000001693 24 6 -0.000003130 -0.000003782 -0.000001804 25 6 -0.000002560 -0.000002151 -0.000001109 26 6 0.000000163 0.000000882 0.000000263 27 6 -0.000000944 -0.000000461 -0.000000331 28 6 -0.000000870 -0.000000352 -0.000000317 29 6 0.000000130 0.000001169 0.000000475 30 6 0.000001371 0.000002558 0.000001137 31 6 0.000001496 0.000002342 0.000001080 32 1 0.000005599 -0.000005612 -0.000001086 33 1 0.000005892 0.000000727 0.000001202 34 1 -0.000001103 -0.000000981 -0.000000570 35 1 -0.000000033 0.000004100 0.000001462 36 1 -0.000000070 0.000003884 0.000001392 37 1 -0.000000094 0.000001063 0.000000366 38 1 -0.000000937 -0.000001810 -0.000000836 39 1 -0.000003928 -0.000005125 -0.000002439 40 1 -0.000003075 -0.000002247 -0.000001276 41 1 -0.000001795 -0.000001734 -0.000000906 42 1 0.000000137 0.000001262 0.000000475 43 1 0.000002256 0.000003806 0.000001706 44 1 0.000003469 0.000001934 0.000001292 45 1 0.000002641 0.000000048 0.000000409 46 1 -0.000004222 0.000001581 -0.000000078 47 1 -0.000004157 0.000004373 0.000000869 48 1 -0.000003434 0.000003132 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 52 DE= 7.28D-12 DEPred=-2.18D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00243 0.00269 0.00312 0.00674 Eigenvalues --- 0.00832 0.01143 0.01399 0.01608 0.01693 Eigenvalues --- 0.01834 0.01890 0.01934 0.02109 0.02124 Eigenvalues --- 0.02184 0.02192 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02258 0.02267 0.02281 0.02286 Eigenvalues --- 0.02299 0.02312 0.02317 0.02343 0.02514 Eigenvalues --- 0.02606 0.02775 0.03696 0.03947 0.04674 Eigenvalues --- 0.04768 0.04993 0.05420 0.05451 0.05603 Eigenvalues --- 0.05699 0.05903 0.05975 0.06531 0.06909 Eigenvalues --- 0.07536 0.08240 0.08416 0.09594 0.12921 Eigenvalues --- 0.15123 0.15252 0.15813 0.15898 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16032 0.16072 0.16104 0.16608 0.17188 Eigenvalues --- 0.19249 0.19833 0.20749 0.22040 0.22060 Eigenvalues --- 0.22750 0.22872 0.23125 0.23771 0.23949 Eigenvalues --- 0.24428 0.24493 0.24687 0.24988 0.25014 Eigenvalues --- 0.25249 0.25602 0.25783 0.26367 0.27071 Eigenvalues --- 0.29455 0.29914 0.30453 0.31559 0.32563 Eigenvalues --- 0.33323 0.34046 0.34749 0.34964 0.35023 Eigenvalues --- 0.35082 0.35140 0.35357 0.35833 0.35939 Eigenvalues --- 0.35953 0.35993 0.36035 0.36074 0.36201 Eigenvalues --- 0.36376 0.36492 0.36559 0.36834 0.38341 Eigenvalues --- 0.39297 0.40994 0.41740 0.42498 0.42746 Eigenvalues --- 0.43048 0.43715 0.46140 0.46316 0.46679 Eigenvalues --- 0.46990 0.47340 0.47601 0.47981 0.48384 Eigenvalues --- 0.48843 0.49287 0.50197 0.52143 0.52672 Eigenvalues --- 0.53360 0.53694 0.54611 0.55658 0.60192 Eigenvalues --- 0.63541 0.67509 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.88051302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04395507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.836275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102064 6.705073 2 9 0 -1.702574 11.028463 3.033268 3 9 0 2.318844 9.176370 -0.076733 4 8 0 1.178288 8.316406 4.488236 5 7 0 1.080200 11.285402 4.982139 6 7 0 2.363773 11.070286 5.335513 7 7 0 2.163345 13.021398 4.213839 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574653 4.013453 12.030597 10 6 0 2.969182 12.138493 4.854040 11 6 0 0.981860 12.445091 4.312205 12 6 0 0.046734 10.313279 5.239720 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317687 4.394701 15 6 0 -1.259679 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170215 7.374777 8.071373 18 6 0 -0.876675 7.028125 7.795301 19 6 0 2.819455 4.524346 11.314599 20 6 0 0.069479 6.386036 8.712873 21 6 0 -0.207126 6.275985 10.079607 22 6 0 0.688128 5.664706 10.935352 23 6 0 1.889298 5.153220 10.433611 24 6 0 2.179037 5.260849 9.070834 25 6 0 1.273946 5.871856 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175158 1.993053 28 6 0 1.315273 9.632008 0.691721 29 6 0 0.419275 10.535674 0.152276 30 6 0 -0.609692 11.000301 0.959591 31 6 0 -0.701807 10.541713 2.258276 32 1 0 4.029087 12.288386 4.976029 33 1 0 0.044310 12.819362 3.936167 34 1 0 0.998558 7.859074 5.327149 35 1 0 -2.084889 8.972547 4.124019 36 1 0 -2.727207 7.231674 8.980913 37 1 0 -1.123432 6.682036 10.483729 38 1 0 0.467973 5.586165 11.989923 39 1 0 3.106833 4.864811 8.684375 40 1 0 1.491694 5.950068 7.168666 41 1 0 1.938784 8.470471 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335776 11.712369 0.596522 44 1 0 -0.907790 10.831032 5.207132 45 1 0 0.197759 9.919861 6.242131 46 1 0 -0.407909 6.452239 3.720860 47 1 0 -2.174114 6.514472 3.626851 48 1 0 -1.195171 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381502 3.407044 5.619114 3.011395 0.000000 6 N 6.197989 4.673035 5.734225 3.115623 1.348595 7 N 7.487619 4.506758 5.763456 4.814829 2.185673 8 N 2.551169 5.225253 7.393331 2.797033 4.522062 9 N 9.328762 12.570259 13.221959 9.008062 10.429971 10 C 7.361426 5.135434 5.788751 4.236681 2.076638 11 C 6.298616 3.293737 5.633368 4.137102 1.342893 12 C 3.966376 2.905168 5.892344 2.415087 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789481 2.437135 3.822978 15 C 3.753262 3.991307 5.464712 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957266 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949920 18 C 2.538531 6.273896 8.763288 4.101125 5.465130 19 C 8.172121 11.460049 12.314803 7.979498 9.425335 20 C 3.975685 7.546536 9.492248 4.775285 6.240491 21 C 4.688788 8.629792 10.860202 6.111148 7.261931 22 C 6.060153 9.845216 11.672919 6.988353 8.196749 23 C 6.749430 10.108664 11.262218 6.771910 8.244807 24 C 6.283861 9.207849 9.951323 5.598047 7.363430 25 C 4.971694 7.898493 8.994518 4.464898 6.312593 26 C 5.203094 2.364143 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372404 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279838 6.181720 6.175757 4.913412 3.114795 33 H 6.212958 2.659727 5.877776 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089394 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050924 6.849763 37 H 4.411150 8.645010 11.383950 6.626841 7.504296 38 H 6.754001 10.702875 12.724758 8.014616 9.053461 39 H 7.106636 9.646554 9.796299 5.765447 7.683605 40 H 4.914378 7.286629 7.974271 3.589218 5.780659 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697056 2.323003 6.408455 3.345426 2.051628 45 H 3.623202 3.890638 6.706700 2.570730 2.056936 46 H 4.224719 4.805285 5.410895 2.565152 5.211982 47 H 3.539182 4.577205 6.402257 3.902249 5.932044 48 H 4.648326 3.725418 4.679278 3.269540 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802514 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857524 0.000000 11 C 2.201574 1.318223 5.760065 11.721291 2.082555 12 C 2.439447 3.586973 3.289169 9.912115 3.467110 13 C 3.200928 4.418587 2.955140 9.963443 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888727 3.133416 10.287261 6.727854 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457458 8.095964 2.300788 7.744512 7.710876 18 C 5.734992 7.614979 1.376318 6.843998 7.039708 19 C 8.877300 11.092842 6.465355 1.159306 9.986815 20 C 6.213900 8.285747 2.455674 5.377982 7.509303 21 C 7.218122 9.248078 3.729223 4.819468 8.471392 22 C 7.961551 10.073525 4.867493 3.501175 9.170359 23 C 7.824794 10.033388 5.070902 2.586476 9.005098 24 C 6.909147 9.155149 4.228731 3.501991 8.106026 25 C 6.045696 8.245142 2.849339 4.821079 7.314106 26 C 3.629070 4.166223 4.411394 11.314362 4.264335 27 C 4.008869 4.540347 5.169765 11.529890 4.474944 28 C 4.973208 4.961099 6.512329 12.854691 5.132522 29 C 5.561728 5.071183 7.179930 13.913672 5.583694 30 C 5.291038 4.729133 6.659036 13.743798 5.410227 31 C 4.375678 4.264055 5.336797 12.506181 4.771149 32 H 2.094341 2.144582 6.878298 10.883380 1.077380 33 H 3.224491 2.146679 6.089714 12.471052 3.140215 34 H 3.489379 5.407936 1.967712 8.146243 4.735041 35 H 5.065453 5.869306 3.314984 10.914990 6.008309 36 H 7.344519 8.953401 3.340411 7.705255 8.576526 37 H 7.610616 9.502733 4.075146 5.620155 8.843970 38 H 8.828976 10.891485 5.825489 3.482319 10.005492 39 H 7.090482 9.349105 4.862104 3.484375 8.221731 40 H 5.507958 7.693231 2.492087 5.632723 6.770307 41 H 3.959283 4.911729 4.922411 10.755420 4.542906 42 H 6.473403 5.757263 8.248441 14.921772 6.350113 43 H 6.046236 5.200230 7.413645 14.632966 6.069654 44 H 3.282811 3.900795 3.764373 10.636323 4.106706 45 H 2.614776 4.194881 2.694349 8.932828 3.811812 46 H 5.622782 7.071649 2.925234 9.532062 6.709868 47 H 6.653374 7.842078 3.442705 10.484578 7.719398 48 H 5.883879 6.795912 4.133237 11.228427 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529050 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903954 4.683448 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730726 8.837640 8.883712 8.882135 9.192021 20 C 7.543903 5.242761 5.251221 4.913000 5.438430 21 C 8.528452 6.307828 6.508907 6.130991 6.725996 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563808 7.549685 7.587105 7.508781 7.869188 24 C 8.700064 6.689633 6.544538 6.558748 6.808067 25 C 7.654346 5.489421 5.290314 5.200561 5.507878 26 C 3.286688 2.527580 1.516864 2.516093 3.004562 27 C 4.015942 3.635034 2.525562 3.555353 3.568937 28 C 4.597010 4.770495 3.793368 4.696420 4.573080 29 C 4.611657 5.105911 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406300 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708383 5.895261 34 H 4.697014 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937015 5.689071 37 H 8.702458 6.484971 6.814023 6.306304 7.010541 38 H 10.308070 8.251562 8.534807 8.253745 8.806348 39 H 9.005111 7.135521 6.874240 7.026175 7.143408 40 H 7.113692 4.984611 4.556752 4.566848 4.735449 41 H 4.521893 3.892938 2.721754 3.781079 3.656000 42 H 5.435037 6.152905 5.413376 6.115618 6.037966 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180244 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791507 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882606 8.742266 29 C 6.522585 8.911162 8.508714 12.903270 9.519752 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429129 7.715333 32 H 7.056278 8.494471 7.725616 10.095593 8.029959 33 H 5.475624 7.186623 7.019940 11.443338 8.012817 34 H 2.475528 4.219766 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600892 13.557684 9.809165 44 H 3.045360 4.662970 4.600184 9.537704 5.744847 45 H 2.630116 3.928215 3.453821 7.855877 4.313808 46 H 2.745226 4.783697 4.141552 8.473342 5.015224 47 H 2.699288 4.527021 4.395812 9.380715 5.560380 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002527 7.889292 6.678369 27 C 8.708338 9.621393 9.373714 8.144687 7.051953 28 C 10.085286 11.002944 10.737479 9.490134 8.418100 29 C 10.820777 11.835258 11.697761 10.510053 9.360678 30 C 10.278907 11.387218 11.410099 10.320397 9.088994 31 C 8.922688 10.050312 10.128464 9.088329 7.828927 32 H 8.952149 9.515707 9.234419 8.341246 7.701111 33 H 8.978912 10.029566 10.217166 9.383655 8.255842 34 H 5.152252 6.030220 5.847308 4.707385 3.523107 35 H 6.801946 8.063852 8.378089 7.511907 6.140013 36 H 2.910546 4.235532 5.267106 5.288049 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710370 7.424917 6.429680 42 H 11.895411 12.901255 12.738034 11.530919 10.401189 43 H 10.988950 12.147503 12.255278 11.215613 9.954358 44 H 6.706743 7.877207 8.208369 7.448734 6.200837 45 H 5.307352 6.353985 6.568917 5.799432 4.633504 46 H 6.364357 7.339646 7.212879 6.060851 4.841178 47 H 6.750110 7.894854 8.043401 7.082263 5.781779 48 H 7.781494 8.868915 8.852957 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145824 5.725069 6.274657 6.269705 33 H 3.384826 4.294055 4.722393 4.435500 3.549184 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948630 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324813 9.154256 10.513469 11.134154 10.469983 38 H 10.034882 10.648206 12.030633 12.830818 12.334604 39 H 8.106746 8.179964 9.477256 10.591429 10.541779 40 H 5.850918 6.104245 7.452424 8.450301 8.274859 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360027 3.612580 4.717624 5.485751 5.324490 47 H 3.996332 4.612019 5.523571 5.913408 5.448335 48 H 2.664197 3.039438 3.796025 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925696 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762246 9.341142 8.022034 5.255944 5.199292 37 H 9.095766 9.397573 9.049915 5.698998 6.827646 38 H 10.983205 10.334215 10.833356 7.059758 8.936282 39 H 9.382308 8.349362 9.757018 4.968038 8.038925 40 H 7.071533 7.170794 7.728594 2.697901 5.585446 41 H 3.358203 5.068162 4.992412 3.153526 4.414107 42 H 3.376697 6.959493 5.209135 6.904069 5.946092 43 H 2.129267 6.949362 3.779325 6.532674 4.528910 44 H 2.970166 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392763 3.254886 46 H 4.353082 7.437942 6.386792 2.556853 3.053973 47 H 4.501039 8.581262 6.690943 3.842501 2.509437 48 H 3.199727 7.599716 5.770386 3.655818 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845870 10.140861 7.356144 5.430065 42 H 10.993068 12.212212 13.901573 11.573634 9.471849 43 H 9.607847 11.095323 13.061143 11.490831 9.186499 44 H 5.523322 6.715888 8.683755 7.987754 5.781777 45 H 4.825215 5.497291 7.203544 6.323037 4.276913 46 H 5.801277 6.804496 8.360302 6.285684 3.968379 47 H 5.430127 6.938933 8.819487 7.495888 5.128465 48 H 6.718469 8.073494 9.858028 7.989856 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329900 47 H 4.721971 6.817009 6.074853 4.767972 4.905318 48 H 3.317002 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770139031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371666971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000020 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000004690 0.000001737 2 9 0.000002568 0.000003752 0.000001723 3 9 -0.000002068 -0.000001711 -0.000000923 4 8 -0.000000749 -0.000000948 -0.000000587 5 7 0.000004137 -0.000001247 0.000000341 6 7 0.000003746 -0.000003069 -0.000000532 7 7 0.000006451 -0.000002513 0.000000154 8 7 -0.000001239 0.000001058 0.000000059 9 7 -0.000003388 -0.000006642 -0.000002918 10 6 0.000005254 -0.000003887 -0.000000673 11 6 0.000005446 -0.000000791 0.000000692 12 6 0.000002693 0.000000630 0.000000584 13 6 0.000000137 0.000000539 0.000000292 14 6 -0.000000842 0.000002880 0.000000853 15 6 -0.000003384 0.000002981 0.000000475 16 6 -0.000000796 0.000002587 0.000000873 17 6 -0.000000468 0.000003220 0.000001133 18 6 -0.000001023 0.000001384 0.000000274 19 6 -0.000002991 -0.000005290 -0.000002410 20 6 -0.000001496 -0.000000422 -0.000000373 21 6 -0.000000983 -0.000000302 -0.000000179 22 6 -0.000001474 -0.000001904 -0.000000896 23 6 -0.000002391 -0.000003716 -0.000001679 24 6 -0.000003028 -0.000003752 -0.000001797 25 6 -0.000002561 -0.000002109 -0.000001234 26 6 0.000000257 0.000000830 0.000000366 27 6 -0.000000882 -0.000000534 -0.000000304 28 6 -0.000000849 -0.000000363 -0.000000314 29 6 0.000000177 0.000001160 0.000000434 30 6 0.000001313 0.000002611 0.000001166 31 6 0.000001318 0.000002491 0.000001062 32 1 0.000005565 -0.000005636 -0.000001112 33 1 0.000005780 0.000000862 0.000001188 34 1 -0.000001161 -0.000001075 -0.000000466 35 1 -0.000000019 0.000004082 0.000001451 36 1 -0.000000087 0.000003913 0.000001376 37 1 -0.000000068 0.000000970 0.000000353 38 1 -0.000000971 -0.000001834 -0.000000785 39 1 -0.000003895 -0.000005089 -0.000002457 40 1 -0.000003034 -0.000002209 -0.000001274 41 1 -0.000001812 -0.000001741 -0.000000911 42 1 0.000000133 0.000001270 0.000000454 43 1 0.000002277 0.000003795 0.000001713 44 1 0.000003411 0.000001979 0.000001282 45 1 0.000002627 0.000000027 0.000000417 46 1 -0.000004150 0.000001569 -0.000000057 47 1 -0.000004121 0.000004378 0.000000875 48 1 -0.000003447 0.000003125 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000048 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 53 DE= -2.55D-11 DEPred=-2.84D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00257 0.00269 0.00341 0.00684 Eigenvalues --- 0.00841 0.01140 0.01391 0.01593 0.01694 Eigenvalues --- 0.01833 0.01886 0.01933 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02281 0.02288 Eigenvalues --- 0.02298 0.02311 0.02316 0.02340 0.02512 Eigenvalues --- 0.02600 0.02773 0.03699 0.03943 0.04672 Eigenvalues --- 0.04823 0.04989 0.05422 0.05454 0.05603 Eigenvalues --- 0.05700 0.05888 0.05996 0.06529 0.06904 Eigenvalues --- 0.07520 0.08194 0.08445 0.09593 0.12913 Eigenvalues --- 0.15151 0.15244 0.15841 0.15895 0.15984 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16034 0.16076 0.16111 0.16635 0.17192 Eigenvalues --- 0.19242 0.19776 0.20834 0.22039 0.22059 Eigenvalues --- 0.22730 0.22891 0.23130 0.23775 0.23946 Eigenvalues --- 0.24428 0.24492 0.24678 0.24987 0.25014 Eigenvalues --- 0.25256 0.25623 0.25790 0.26357 0.27126 Eigenvalues --- 0.29485 0.29933 0.30455 0.31574 0.32579 Eigenvalues --- 0.33329 0.34056 0.34746 0.34964 0.35023 Eigenvalues --- 0.35088 0.35148 0.35358 0.35832 0.35938 Eigenvalues --- 0.35953 0.35993 0.36036 0.36078 0.36205 Eigenvalues --- 0.36378 0.36494 0.36563 0.36822 0.38276 Eigenvalues --- 0.39319 0.41004 0.41764 0.42529 0.42741 Eigenvalues --- 0.43055 0.43730 0.46138 0.46305 0.46701 Eigenvalues --- 0.46962 0.47339 0.47606 0.47999 0.48389 Eigenvalues --- 0.48844 0.49324 0.50264 0.52092 0.52681 Eigenvalues --- 0.53379 0.53702 0.54630 0.55640 0.60175 Eigenvalues --- 0.63546 0.67320 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.28149065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53766 0.46234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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-3.13375 -0.00000 -0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 -0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.150248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102047 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176359 -0.076741 4 8 0 1.178284 8.316397 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363788 11.070269 5.335498 7 7 0 2.163361 13.021388 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013479 12.030607 10 6 0 2.969199 12.138475 4.854026 11 6 0 0.981874 12.445087 4.312210 12 6 0 0.046745 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170224 7.374760 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524366 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275949 10.079602 22 6 0 0.688109 5.664676 10.935348 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179059 5.260898 9.070846 25 6 0 1.273965 5.871899 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315263 9.632002 0.691716 29 6 0 0.419269 10.535675 0.152276 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029106 12.288362 4.976007 33 1 0 0.044323 12.819365 3.936181 34 1 0 0.998554 7.859067 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231649 8.980905 37 1 0 -1.123472 6.681965 10.483717 38 1 0 0.467938 5.586107 11.989914 39 1 0 3.106871 4.864893 8.684394 40 1 0 1.491729 5.950138 7.168682 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867679 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 -0.907777 10.831033 5.207139 45 1 0 0.197772 9.919855 6.242131 46 1 0 -0.407927 6.452241 3.720855 47 1 0 -2.174132 6.514486 3.626849 48 1 0 -1.195185 7.385561 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381523 3.407040 5.619114 3.011396 0.000000 6 N 6.198012 4.673029 5.734218 3.115621 1.348595 7 N 7.487641 4.506752 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522056 9 N 9.328763 12.570251 13.221963 9.008061 10.429954 10 C 7.361449 5.135427 5.788747 4.236681 2.076638 11 C 6.298635 3.293733 5.633376 4.137105 1.342893 12 C 3.966395 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475707 4.993803 5.949937 18 C 2.538531 6.273897 8.763289 4.101127 5.465135 19 C 8.172122 11.460042 12.314807 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629801 10.860213 6.111161 7.261954 22 C 6.060153 9.845222 11.672929 6.988364 8.196764 23 C 6.749431 10.108658 11.262222 6.771910 8.244795 24 C 6.283863 9.207833 9.951318 5.598035 7.363393 25 C 4.971696 7.898477 8.994512 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279862 6.181712 6.175749 4.913411 3.114795 33 H 6.212976 2.659726 5.877790 4.676253 2.126066 34 H 4.143984 4.754264 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050931 6.849784 37 H 4.411150 8.645031 11.383968 6.626863 7.504344 38 H 6.754000 10.702887 12.724774 8.014632 9.053490 39 H 7.106638 9.646530 9.796287 5.765424 7.683546 40 H 4.914381 7.286603 7.974255 3.589185 5.780595 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892007 43 H 7.266502 2.557343 4.498978 5.744434 5.025222 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623226 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648316 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289162 9.912101 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715818 15 C 5.692946 6.888727 3.133423 10.287275 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457479 8.095981 2.300788 7.744513 7.710898 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877287 11.092825 6.465356 1.159306 9.986800 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218153 9.248105 3.729226 4.819467 8.471424 22 C 7.961574 10.073544 4.867495 3.501174 9.170383 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909105 9.155107 4.228731 3.501991 8.105983 25 C 6.045655 8.245102 2.849338 4.821079 7.314065 26 C 3.629064 4.166224 4.411393 11.314359 4.264330 27 C 4.008863 4.540350 5.169765 11.529891 4.474940 28 C 4.973201 4.961102 6.512329 12.854692 5.132517 29 C 5.561721 5.071184 7.179929 13.913672 5.583687 30 C 5.291031 4.729131 6.659035 13.743794 5.410220 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878295 10.883362 1.077380 33 H 3.224491 2.146679 6.089707 12.471032 3.140215 34 H 3.489377 5.407937 1.967711 8.146242 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344545 8.953423 3.340411 7.705257 8.576552 37 H 7.610674 9.502786 4.075150 5.620154 8.844031 38 H 8.829016 10.891521 5.825491 3.482318 10.005535 39 H 7.090414 9.349037 4.862102 3.484375 8.221658 40 H 5.507884 7.693163 2.492084 5.632723 6.770233 41 H 3.959278 4.911734 4.922411 10.755423 4.542905 42 H 6.473395 5.757263 8.248441 14.921772 6.350106 43 H 6.046228 5.200226 7.413644 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636306 4.106706 45 H 2.614778 4.194881 2.694341 8.932810 3.811813 46 H 5.622781 7.071651 2.925243 9.532079 6.709868 47 H 6.653373 7.842077 3.442715 10.484597 7.719396 48 H 5.883874 6.795911 4.133243 11.228440 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683442 18 C 6.702960 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837627 8.883708 8.882137 9.192033 20 C 7.543899 5.242757 5.251221 4.913001 5.438436 21 C 8.528472 6.307844 6.508918 6.130994 6.725996 22 C 9.482944 7.379768 7.568375 7.321352 7.829942 23 C 9.563795 7.549674 7.587102 7.508783 7.869199 24 C 8.700025 6.689603 6.544524 6.558749 6.808086 25 C 7.654309 5.489390 5.290299 5.200560 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822677 4.937015 5.689063 37 H 8.702503 6.485007 6.814044 6.306309 7.010535 38 H 10.308097 8.251582 8.534821 8.253749 8.806348 39 H 9.005051 7.135475 6.874217 7.026174 7.143432 40 H 7.113631 4.984559 4.556723 4.566846 4.735476 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845423 4.211859 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467764 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494494 7.725625 10.095579 8.029961 33 H 5.475625 7.186634 7.019940 11.443319 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809165 44 H 3.045361 4.662982 4.600183 9.537688 5.744840 45 H 2.630120 3.928234 3.453825 7.855861 4.313803 46 H 2.745225 4.783690 4.141554 8.473357 5.015232 47 H 2.699288 4.527011 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375400 10.150864 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002525 7.889280 6.678357 27 C 8.708349 9.621403 9.373715 8.144678 7.051943 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820787 11.835267 11.697761 10.510043 9.360668 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128461 9.088316 7.828914 32 H 8.952185 9.515735 9.234410 8.341200 7.701069 33 H 8.978927 10.029575 10.217151 9.383618 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901263 12.738035 11.530910 10.401180 43 H 10.988959 12.147510 12.255275 11.215601 9.954346 44 H 6.706755 7.877212 8.208356 7.448704 6.200807 45 H 5.307371 6.353996 6.568903 5.799397 4.633467 46 H 6.364357 7.339650 7.212893 6.060874 4.841200 47 H 6.750107 7.894856 8.043417 7.082292 5.781807 48 H 7.781495 8.868919 8.852968 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145818 5.725061 6.274648 6.269696 33 H 3.384834 4.294066 4.722406 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324833 9.154275 10.513488 11.134173 10.470003 38 H 10.034896 10.648221 12.030648 12.830832 12.334617 39 H 8.106725 8.179947 9.477240 10.591411 10.541758 40 H 5.850893 6.104224 7.452405 8.450281 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762252 9.341171 8.022048 5.255949 5.199292 37 H 9.095786 9.397639 9.049953 5.699018 6.827652 38 H 10.983218 10.334264 10.833378 7.059772 8.936285 39 H 9.382286 8.349283 9.756964 4.968017 8.038921 40 H 7.071509 7.170716 7.728539 2.697867 5.585442 41 H 3.358203 5.068158 4.992423 3.153527 4.414106 42 H 3.376697 6.959483 5.209147 6.904069 5.946091 43 H 2.129267 6.949351 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707844 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842505 2.509436 48 H 3.199725 7.599710 5.770389 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140877 7.356129 5.430044 42 H 10.993071 12.212230 13.901587 11.573617 9.471831 43 H 9.607852 11.095343 13.061156 11.490810 9.186478 44 H 5.523336 6.715919 8.683770 7.987711 5.781731 45 H 4.825236 5.497333 7.203566 6.322985 4.276853 46 H 5.801268 6.804490 8.360302 6.285714 3.968414 47 H 5.430114 6.938917 8.819482 7.495926 5.128509 48 H 6.718462 8.073491 9.858029 7.989877 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769382513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370910477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000008 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004736 0.000001670 2 9 0.000002549 0.000003767 0.000001749 3 9 -0.000002029 -0.000001726 -0.000000957 4 8 -0.000000858 -0.000001091 -0.000000513 5 7 0.000003948 -0.000000973 0.000000223 6 7 0.000003955 -0.000003153 -0.000000454 7 7 0.000006216 -0.000002535 0.000000086 8 7 -0.000001291 0.000000979 0.000000195 9 7 -0.000003345 -0.000006684 -0.000002892 10 6 0.000005316 -0.000003956 -0.000000554 11 6 0.000005479 -0.000000725 0.000000592 12 6 0.000002621 0.000000456 0.000000598 13 6 0.000000288 0.000000789 0.000000289 14 6 -0.000000904 0.000002731 0.000000833 15 6 -0.000003330 0.000002959 0.000000520 16 6 -0.000000823 0.000002676 0.000000783 17 6 -0.000000265 0.000003233 0.000001095 18 6 -0.000001033 0.000001282 0.000000384 19 6 -0.000002984 -0.000005303 -0.000002372 20 6 -0.000001551 -0.000000367 -0.000000426 21 6 -0.000000902 -0.000000303 -0.000000277 22 6 -0.000001412 -0.000001893 -0.000000898 23 6 -0.000002517 -0.000003630 -0.000001699 24 6 -0.000003081 -0.000003764 -0.000001857 25 6 -0.000002610 -0.000002151 -0.000001146 26 6 0.000000228 0.000000896 0.000000339 27 6 -0.000000930 -0.000000513 -0.000000307 28 6 -0.000000963 -0.000000318 -0.000000258 29 6 0.000000198 0.000001176 0.000000446 30 6 0.000001355 0.000002571 0.000001160 31 6 0.000001411 0.000002360 0.000001069 32 1 0.000005596 -0.000005622 -0.000001115 33 1 0.000005877 0.000000819 0.000001245 34 1 -0.000001100 -0.000000992 -0.000000542 35 1 -0.000000045 0.000004088 0.000001456 36 1 -0.000000059 0.000003890 0.000001379 37 1 -0.000000079 0.000001037 0.000000360 38 1 -0.000000940 -0.000001812 -0.000000809 39 1 -0.000003905 -0.000005119 -0.000002442 40 1 -0.000003052 -0.000002233 -0.000001285 41 1 -0.000001786 -0.000001732 -0.000000903 42 1 0.000000136 0.000001262 0.000000476 43 1 0.000002256 0.000003803 0.000001711 44 1 0.000003470 0.000001993 0.000001265 45 1 0.000002614 0.000000024 0.000000415 46 1 -0.000004186 0.000001588 -0.000000102 47 1 -0.000004138 0.000004357 0.000000895 48 1 -0.000003441 0.000003122 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 54 DE= -7.28D-12 DEPred=-2.15D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00239 0.00269 0.00300 0.00676 Eigenvalues --- 0.00834 0.01142 0.01401 0.01603 0.01694 Eigenvalues --- 0.01831 0.01890 0.01934 0.02108 0.02125 Eigenvalues --- 0.02184 0.02192 0.02226 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02267 0.02281 0.02287 Eigenvalues --- 0.02300 0.02312 0.02317 0.02343 0.02511 Eigenvalues --- 0.02606 0.02775 0.03691 0.03950 0.04676 Eigenvalues --- 0.04769 0.04994 0.05416 0.05453 0.05601 Eigenvalues --- 0.05699 0.05901 0.05975 0.06530 0.06908 Eigenvalues --- 0.07528 0.08245 0.08408 0.09591 0.12919 Eigenvalues --- 0.15100 0.15219 0.15821 0.15898 0.15983 Eigenvalues --- 0.15993 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16032 0.16073 0.16105 0.16608 0.17187 Eigenvalues --- 0.19249 0.19798 0.20806 0.22042 0.22060 Eigenvalues --- 0.22754 0.22877 0.23131 0.23777 0.23949 Eigenvalues --- 0.24434 0.24505 0.24687 0.24988 0.25013 Eigenvalues --- 0.25262 0.25600 0.25784 0.26398 0.27075 Eigenvalues --- 0.29454 0.29910 0.30457 0.31574 0.32530 Eigenvalues --- 0.33326 0.34042 0.34752 0.34963 0.35023 Eigenvalues --- 0.35079 0.35139 0.35358 0.35833 0.35939 Eigenvalues --- 0.35954 0.35993 0.36036 0.36074 0.36201 Eigenvalues --- 0.36376 0.36493 0.36560 0.36844 0.38352 Eigenvalues --- 0.39287 0.41002 0.41737 0.42485 0.42744 Eigenvalues --- 0.43050 0.43714 0.46141 0.46315 0.46666 Eigenvalues --- 0.46982 0.47340 0.47603 0.47982 0.48380 Eigenvalues --- 0.48843 0.49284 0.50192 0.52165 0.52671 Eigenvalues --- 0.53353 0.53690 0.54614 0.55652 0.60194 Eigenvalues --- 0.63540 0.67505 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.06227149D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07760021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23637 D6 -0.85902 0.00000 0.00000 0.00000 0.00000 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00000 0.00000 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.633962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102064 6.705073 2 9 0 -1.702572 11.028464 3.033269 3 9 0 2.318843 9.176369 -0.076733 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285402 4.982139 6 7 0 2.363775 11.070285 5.335509 7 7 0 2.163344 13.021399 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013455 12.030597 10 6 0 2.969182 12.138493 4.854037 11 6 0 0.981860 12.445092 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259680 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170216 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524347 11.314599 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275983 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179038 5.260852 9.070834 25 6 0 1.273946 5.871859 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315273 9.632007 0.691721 29 6 0 0.419275 10.535674 0.152277 30 6 0 -0.609691 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029088 12.288385 4.976024 33 1 0 0.044309 12.819363 3.936172 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084888 8.972548 4.124019 36 1 0 -2.727207 7.231674 8.980913 37 1 0 -1.123435 6.682031 10.483728 38 1 0 0.467970 5.586161 11.989922 39 1 0 3.106835 4.864816 8.684376 40 1 0 1.491696 5.950073 7.168667 41 1 0 1.938783 8.470470 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335775 11.712370 0.596523 44 1 0 -0.907788 10.831031 5.207133 45 1 0 0.197761 9.919859 6.242131 46 1 0 -0.407911 6.452238 3.720861 47 1 0 -2.174115 6.514473 3.626849 48 1 0 -1.195170 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783235 0.000000 5 N 5.381502 3.407042 5.619114 3.011396 0.000000 6 N 6.197991 4.673033 5.734223 3.115623 1.348595 7 N 7.487620 4.506755 5.763459 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221959 9.008062 10.429970 10 C 7.361428 5.135431 5.788750 4.236681 2.076638 11 C 6.298615 3.293735 5.633371 4.137103 1.342893 12 C 3.966376 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753262 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300227 17 C 1.712111 6.241042 9.475706 4.993798 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460048 12.314803 7.979497 9.425334 20 C 3.975685 7.546536 9.492248 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111148 7.261933 22 C 6.060153 9.845216 11.672919 6.988354 8.196750 23 C 6.749431 10.108663 11.262218 6.771909 8.244806 24 C 6.283861 9.207847 9.951322 5.598046 7.363428 25 C 4.971694 7.898491 8.994518 4.464897 6.312590 26 C 5.203094 2.364142 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279840 6.181717 6.175754 4.913413 3.114795 33 H 6.212957 2.659726 5.877782 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050925 6.849763 37 H 4.411151 8.645011 11.383951 6.626842 7.504300 38 H 6.754001 10.702876 12.724759 8.014617 9.053463 39 H 7.106636 9.646552 9.796298 5.765445 7.683601 40 H 4.914378 7.286626 7.974270 3.589215 5.780654 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025223 44 H 3.697055 2.323004 6.408456 3.345426 2.051628 45 H 3.623204 3.890638 6.706699 2.570729 2.056936 46 H 4.224717 4.805286 5.410896 2.565153 5.211983 47 H 3.539182 4.577205 6.402256 3.902250 5.932043 48 H 4.648326 3.725419 4.679276 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685978 0.000000 9 N 9.802514 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857525 0.000000 11 C 2.201574 1.318223 5.760065 11.721290 2.082555 12 C 2.439448 3.586973 3.289168 9.912113 3.467110 13 C 3.200927 4.418588 2.955140 9.963442 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133416 10.287262 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457461 8.095964 2.300788 7.744512 7.710878 18 C 5.734994 7.614979 1.376318 6.843998 7.039710 19 C 8.877301 11.092842 6.465355 1.159306 9.986816 20 C 6.213902 8.285747 2.455674 5.377982 7.509305 21 C 7.218126 9.248080 3.729223 4.819468 8.471396 22 C 7.961554 10.073527 4.867493 3.501175 9.170362 23 C 7.824795 10.033388 5.070902 2.586476 9.005100 24 C 6.909146 9.155147 4.228731 3.501991 8.106025 25 C 6.045694 8.245140 2.849339 4.821079 7.314105 26 C 3.629068 4.166224 4.411394 11.314361 4.264333 27 C 4.008867 4.540349 5.169765 11.529889 4.474943 28 C 4.973205 4.961101 6.512329 12.854690 5.132521 29 C 5.561725 5.071184 7.179929 13.913672 5.583691 30 C 5.291035 4.729132 6.659036 13.743797 5.410224 31 C 4.375675 4.264054 5.336796 12.506179 4.771146 32 H 2.094341 2.144582 6.878299 10.883382 1.077380 33 H 3.224491 2.146679 6.089713 12.471050 3.140215 34 H 3.489381 5.407939 1.967712 8.146243 4.735044 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344522 8.953401 3.340411 7.705256 8.576528 37 H 7.610622 9.502736 4.075146 5.620155 8.843976 38 H 8.828981 10.891487 5.825489 3.482319 10.005497 39 H 7.090479 9.349102 4.862103 3.484375 8.221728 40 H 5.507954 7.693228 2.492086 5.632723 6.770304 41 H 3.959281 4.911732 4.922411 10.755419 4.542906 42 H 6.473400 5.757263 8.248441 14.921772 6.350111 43 H 6.046233 5.200228 7.413645 14.632965 6.069651 44 H 3.282811 3.900794 3.764371 10.636320 4.106706 45 H 2.614777 4.194881 2.694349 8.932825 3.811812 46 H 5.622783 7.071651 2.925234 9.532062 6.709869 47 H 6.653374 7.842078 3.442707 10.484580 7.719397 48 H 5.883877 6.795912 4.133237 11.228426 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903955 4.683448 18 C 6.702956 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837638 8.883711 8.882135 9.192021 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528452 6.307828 6.508908 6.130991 6.725996 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549683 7.587104 7.508781 7.869188 24 C 8.700061 6.689630 6.544536 6.558748 6.808068 25 C 7.654344 5.489418 5.290312 5.200560 5.507878 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015945 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406299 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919648 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920462 5.584583 5.822671 4.937016 5.689070 37 H 8.702460 6.484973 6.814024 6.306304 7.010541 38 H 10.308070 8.251563 8.534808 8.253745 8.806348 39 H 9.005107 7.135516 6.874238 7.026175 7.143408 40 H 7.113688 4.984607 4.556749 4.566847 4.735450 41 H 4.521896 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037966 43 H 4.440115 5.042626 4.676277 5.094725 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910524 12.685552 9.047989 31 C 4.499299 6.780693 6.560070 11.429128 7.715332 32 H 7.056279 8.494474 7.725618 10.095595 8.029961 33 H 5.475623 7.186621 7.019938 11.443335 8.012815 34 H 2.475528 4.219767 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662969 4.600182 9.537701 5.744845 45 H 2.630116 3.928216 3.453821 7.855874 4.313807 46 H 2.745225 4.783696 4.141551 8.473341 5.015224 47 H 2.699288 4.527022 4.395813 9.380717 5.560382 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002526 7.889291 6.678368 27 C 8.708339 9.621393 9.373714 8.144686 7.051952 28 C 10.085287 11.002944 10.737479 9.490133 8.418099 29 C 10.820778 11.835258 11.697760 10.510051 9.360677 30 C 10.278907 11.387218 11.410098 10.320395 9.088992 31 C 8.922689 10.050312 10.128463 9.088328 7.828925 32 H 8.952154 9.515711 9.234421 8.341246 7.701111 33 H 8.978911 10.029565 10.217164 9.383652 8.255839 34 H 5.152253 6.030221 5.847308 4.707384 3.523105 35 H 6.801947 8.063852 8.378088 7.511907 6.140013 36 H 2.910546 4.235533 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424916 6.429679 42 H 11.895412 12.901255 12.738034 11.530917 10.401188 43 H 10.988950 12.147503 12.255278 11.215612 9.954356 44 H 6.706742 7.877206 8.208367 7.448730 6.200833 45 H 5.307353 6.353985 6.568915 5.799428 4.633500 46 H 6.364356 7.339645 7.212879 6.060851 4.841178 47 H 6.750111 7.894856 8.043403 7.082265 5.781781 48 H 7.781494 8.868914 8.852956 7.736331 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269702 33 H 3.384829 4.294060 4.722399 4.435504 3.549187 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324814 9.154257 10.513471 11.134155 10.469985 38 H 10.034883 10.648207 12.030634 12.830818 12.334605 39 H 8.106744 8.179962 9.477254 10.591427 10.541776 40 H 5.850915 6.104243 7.452422 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234492 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612018 5.523570 5.913407 5.448334 48 H 2.664197 3.039436 3.796023 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378310 5.239265 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762246 9.341145 8.022031 5.255944 5.199292 37 H 9.095767 9.397580 9.049915 5.698999 6.827647 38 H 10.983205 10.334221 10.833356 7.059759 8.936282 39 H 9.382306 8.349360 9.757014 4.968036 8.038925 40 H 7.071531 7.170791 7.728590 2.697898 5.585445 41 H 3.358203 5.068161 4.992416 3.153526 4.414106 42 H 3.376697 6.959489 5.209140 6.904069 5.946091 43 H 2.129267 6.949357 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544660 3.532860 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353083 7.437943 6.386794 2.556852 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599714 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845871 10.140862 7.356142 5.430063 42 H 10.993068 12.212213 13.901574 11.573632 9.471847 43 H 9.607847 11.095325 13.061144 11.490829 9.186497 44 H 5.523321 6.715888 8.683755 7.987749 5.781772 45 H 4.825216 5.497294 7.203545 6.323032 4.276908 46 H 5.801276 6.804495 8.360300 6.285684 3.968380 47 H 5.430128 6.938933 8.819488 7.495891 5.128469 48 H 6.718469 8.073494 9.858027 7.989855 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651097 4.329900 47 H 4.721970 6.817008 6.074852 4.767971 4.905319 48 H 3.317000 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770516465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372044401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000004708 0.000001729 2 9 0.000002562 0.000003757 0.000001738 3 9 -0.000002081 -0.000001705 -0.000000915 4 8 -0.000000799 -0.000001007 -0.000000555 5 7 0.000004110 -0.000001178 0.000000322 6 7 0.000003801 -0.000003090 -0.000000542 7 7 0.000006414 -0.000002539 0.000000106 8 7 -0.000001255 0.000001059 0.000000070 9 7 -0.000003395 -0.000006642 -0.000002932 10 6 0.000005246 -0.000003903 -0.000000596 11 6 0.000005451 -0.000000748 0.000000669 12 6 0.000002699 0.000000595 0.000000599 13 6 0.000000177 0.000000603 0.000000310 14 6 -0.000000876 0.000002816 0.000000842 15 6 -0.000003357 0.000002966 0.000000494 16 6 -0.000000748 0.000002589 0.000000886 17 6 -0.000000435 0.000003242 0.000001126 18 6 -0.000001039 0.000001356 0.000000243 19 6 -0.000002970 -0.000005311 -0.000002372 20 6 -0.000001488 -0.000000418 -0.000000362 21 6 -0.000000971 -0.000000299 -0.000000199 22 6 -0.000001454 -0.000001903 -0.000000898 23 6 -0.000002416 -0.000003691 -0.000001694 24 6 -0.000003046 -0.000003753 -0.000001807 25 6 -0.000002561 -0.000002127 -0.000001222 26 6 0.000000273 0.000000846 0.000000364 27 6 -0.000000883 -0.000000530 -0.000000328 28 6 -0.000000851 -0.000000372 -0.000000313 29 6 0.000000173 0.000001171 0.000000448 30 6 0.000001330 0.000002604 0.000001141 31 6 0.000001312 0.000002475 0.000001067 32 1 0.000005571 -0.000005635 -0.000001114 33 1 0.000005786 0.000000855 0.000001192 34 1 -0.000001138 -0.000001037 -0.000000489 35 1 -0.000000029 0.000004090 0.000001451 36 1 -0.000000076 0.000003905 0.000001376 37 1 -0.000000075 0.000000988 0.000000350 38 1 -0.000000963 -0.000001834 -0.000000787 39 1 -0.000003896 -0.000005095 -0.000002450 40 1 -0.000003044 -0.000002212 -0.000001268 41 1 -0.000001804 -0.000001736 -0.000000909 42 1 0.000000134 0.000001267 0.000000459 43 1 0.000002273 0.000003795 0.000001715 44 1 0.000003424 0.000001981 0.000001272 45 1 0.000002613 0.000000020 0.000000419 46 1 -0.000004169 0.000001579 -0.000000077 47 1 -0.000004131 0.000004368 0.000000883 48 1 -0.000003447 0.000003128 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 55 DE= 8.19D-12 DEPred=-5.63D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00251 0.00266 0.00325 0.00684 Eigenvalues --- 0.00836 0.01140 0.01393 0.01595 0.01694 Eigenvalues --- 0.01831 0.01886 0.01934 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02281 0.02288 Eigenvalues --- 0.02299 0.02312 0.02316 0.02342 0.02511 Eigenvalues --- 0.02603 0.02772 0.03698 0.03942 0.04674 Eigenvalues --- 0.04804 0.04992 0.05421 0.05453 0.05602 Eigenvalues --- 0.05700 0.05894 0.05987 0.06528 0.06900 Eigenvalues --- 0.07523 0.08188 0.08436 0.09590 0.12915 Eigenvalues --- 0.15148 0.15221 0.15843 0.15895 0.15984 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16033 0.16076 0.16111 0.16637 0.17193 Eigenvalues --- 0.19247 0.19781 0.20862 0.22038 0.22058 Eigenvalues --- 0.22732 0.22886 0.23128 0.23780 0.23946 Eigenvalues --- 0.24434 0.24498 0.24681 0.24987 0.25014 Eigenvalues --- 0.25268 0.25617 0.25790 0.26364 0.27143 Eigenvalues --- 0.29481 0.29924 0.30457 0.31576 0.32559 Eigenvalues --- 0.33330 0.34050 0.34748 0.34964 0.35023 Eigenvalues --- 0.35088 0.35148 0.35354 0.35832 0.35938 Eigenvalues --- 0.35953 0.35993 0.36036 0.36077 0.36204 Eigenvalues --- 0.36378 0.36493 0.36565 0.36836 0.38264 Eigenvalues --- 0.39312 0.41048 0.41772 0.42519 0.42738 Eigenvalues --- 0.43055 0.43725 0.46138 0.46301 0.46694 Eigenvalues --- 0.46960 0.47338 0.47606 0.47997 0.48388 Eigenvalues --- 0.48844 0.49323 0.50273 0.52092 0.52678 Eigenvalues --- 0.53365 0.53699 0.54625 0.55636 0.60175 Eigenvalues --- 0.63537 0.67309 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.48764282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82844293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.548838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102031 6.705063 2 9 0 -1.702561 11.028482 3.033283 3 9 0 2.318818 9.176353 -0.076747 4 8 0 1.178281 8.316390 4.488225 5 7 0 1.080223 11.285388 4.982136 6 7 0 2.363799 11.070256 5.335489 7 7 0 2.163375 13.021379 4.213836 8 7 0 -0.479515 7.325996 6.511642 9 7 0 3.574667 4.013502 12.030615 10 6 0 2.969212 12.138460 4.854018 11 6 0 0.981886 12.445083 4.312212 12 6 0 0.046751 10.313273 5.239723 13 6 0 0.063703 9.133612 4.237819 14 6 0 -1.257058 8.317696 4.394705 15 6 0 -1.259703 7.087769 3.486261 16 6 0 -1.426516 7.894092 5.823189 17 6 0 -2.170231 7.374744 8.071363 18 6 0 -0.876683 7.028116 7.795299 19 6 0 2.819465 4.524384 11.314613 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207161 6.275928 10.079598 22 6 0 0.688097 5.664661 10.935347 23 6 0 1.889303 5.153244 10.433621 24 6 0 2.179073 5.260930 9.070855 25 6 0 1.273977 5.871925 8.223268 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220306 9.175147 1.993046 28 6 0 1.315257 9.632001 0.691714 29 6 0 0.419265 10.535678 0.152277 30 6 0 -0.609692 11.000315 0.959599 31 6 0 -0.701804 10.541723 2.258283 32 1 0 4.029120 12.288341 4.975992 33 1 0 0.044335 12.819368 3.936191 34 1 0 0.998553 7.859063 5.327142 35 1 0 -2.084891 8.972564 4.124029 36 1 0 -2.727229 7.231626 8.980897 37 1 0 -1.123497 6.681922 10.483710 38 1 0 0.467916 5.586075 11.989909 39 1 0 3.106896 4.864946 8.684407 40 1 0 1.491751 5.950180 7.168692 41 1 0 1.938765 8.470452 2.379781 42 1 0 0.529063 10.867684 -0.869144 43 1 0 -1.335770 11.712391 0.596537 44 1 0 -0.907768 10.831034 5.207143 45 1 0 0.197780 9.919850 6.242131 46 1 0 -0.407936 6.452245 3.720847 47 1 0 -2.174141 6.514490 3.626853 48 1 0 -1.195202 7.385568 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381540 3.407039 5.619114 3.011396 0.000000 6 N 6.198029 4.673027 5.734213 3.115619 1.348595 7 N 7.487658 4.506751 5.763461 4.814833 2.185673 8 N 2.551168 5.225248 7.393332 2.797031 4.522052 9 N 9.328763 12.570245 13.221967 9.008061 10.429940 10 C 7.361467 5.135425 5.788742 4.236680 2.076638 11 C 6.298653 3.293732 5.633378 4.137107 1.342893 12 C 3.966411 2.905167 5.892344 2.415087 1.442020 13 C 3.993409 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753241 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205256 7.104996 2.957268 4.300232 17 C 1.712111 6.241055 9.475709 4.993807 5.949951 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172123 11.460037 12.314811 7.979497 9.425307 20 C 3.975686 7.546533 9.492253 4.775289 6.240486 21 C 4.688787 8.629806 10.860220 6.111169 7.261967 22 C 6.060152 9.845224 11.672937 6.988371 8.196771 23 C 6.749432 10.108654 11.262225 6.771911 8.244785 24 C 6.283864 9.207823 9.951316 5.598028 7.363368 25 C 4.971697 7.898469 8.994509 4.464876 6.312532 26 C 5.203105 2.364142 3.615168 2.348881 2.871530 27 C 6.352067 3.613875 2.343239 2.639157 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739055 3.611813 2.347022 4.929684 4.932186 30 C 6.831211 2.344210 3.602363 4.780324 4.372400 31 C 5.528758 1.356124 4.054720 3.668715 3.338866 32 H 8.279880 6.181709 6.175741 4.913409 3.114795 33 H 6.212992 2.659729 5.877797 4.676257 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130229 10.549193 6.050936 6.849801 37 H 4.411149 8.645042 11.383978 6.626877 7.504372 38 H 6.753999 10.702893 12.724784 8.014643 9.053506 39 H 7.106639 9.646515 9.796282 5.765411 7.683508 40 H 4.914383 7.286589 7.974247 3.589166 5.780555 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892005 43 H 7.266507 2.557343 4.498979 5.744433 5.025220 44 H 3.697093 2.323004 6.408457 3.345426 2.051628 45 H 3.623244 3.890638 6.706699 2.570730 2.056936 46 H 4.224701 4.805283 5.410885 2.565150 5.211980 47 H 3.539147 4.577208 6.402253 3.902248 5.932043 48 H 4.648306 3.725416 4.679276 3.269543 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685968 0.000000 9 N 9.802484 12.009814 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857490 0.000000 11 C 2.201574 1.318223 5.760055 11.721255 2.082555 12 C 2.439447 3.586974 3.289157 9.912090 3.467110 13 C 3.200923 4.418589 2.955136 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133429 10.287286 6.727850 16 C 4.969140 6.462694 1.301349 8.865831 6.186791 17 C 6.457495 8.095996 2.300788 7.744513 7.710914 18 C 5.735005 7.614987 1.376318 6.843999 7.039721 19 C 8.877274 11.092809 6.465357 1.159306 9.986786 20 C 6.213901 8.285743 2.455675 5.377983 7.509303 21 C 7.218170 9.248120 3.729227 4.819468 8.471442 22 C 7.961585 10.073552 4.867496 3.501175 9.170394 23 C 7.824776 10.033363 5.070904 2.586476 9.005077 24 C 6.909077 9.155077 4.228731 3.501991 8.105952 25 C 6.045629 8.245076 2.849338 4.821079 7.314038 26 C 3.629060 4.166224 4.411392 11.314358 4.264327 27 C 4.008858 4.540351 5.169764 11.529892 4.474936 28 C 4.973195 4.961102 6.512329 12.854694 5.132512 29 C 5.561715 5.071182 7.179929 13.913672 5.583682 30 C 5.291026 4.729129 6.659034 13.743792 5.410215 31 C 4.375667 4.264051 5.336794 12.506173 4.771139 32 H 2.094341 2.144582 6.878290 10.883345 1.077380 33 H 3.224491 2.146678 6.089704 12.471015 3.140215 34 H 3.489373 5.407935 1.967711 8.146242 4.735038 35 H 5.065450 5.869304 3.314983 10.914990 6.008306 36 H 7.344565 8.953442 3.340411 7.705258 8.576573 37 H 7.610708 9.502818 4.075152 5.620154 8.844066 38 H 8.829038 10.891540 5.825493 3.482319 10.005557 39 H 7.090368 9.348991 4.862101 3.484376 8.221609 40 H 5.507837 7.693120 2.492083 5.632723 6.770186 41 H 3.959274 4.911735 4.922411 10.755426 4.542902 42 H 6.473389 5.757261 8.248441 14.921773 6.350100 43 H 6.046224 5.200223 7.413643 14.632958 6.069641 44 H 3.282812 3.900794 3.764360 10.636294 4.106706 45 H 2.614779 4.194881 2.694335 8.932798 3.811814 46 H 5.622776 7.071648 2.925253 9.532095 6.709862 47 H 6.653370 7.842078 3.442718 10.484606 7.719394 48 H 5.883874 6.795913 4.133249 11.228454 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891952 2.504109 1.499575 2.477744 17 C 7.055168 4.644152 4.772854 3.903954 4.683436 18 C 6.702962 4.263327 4.239470 3.656740 4.326439 19 C 10.730694 8.837617 8.883706 8.882139 9.192044 20 C 7.543896 5.242755 5.251221 4.913002 5.438441 21 C 8.528484 6.307854 6.508925 6.130996 6.725996 22 C 9.482950 7.379773 7.568379 7.321354 7.829946 23 C 9.563783 7.549666 7.587101 7.508785 7.869208 24 C 8.699999 6.689584 6.544516 6.558750 6.808099 25 C 7.654285 5.489372 5.290290 5.200561 5.507908 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555351 3.568933 28 C 4.597018 4.770495 3.793368 4.696418 4.573076 29 C 4.611662 5.105912 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702610 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565507 33 H 1.077258 2.824838 3.698128 4.708387 5.895267 34 H 4.697014 2.633764 1.919647 2.483458 3.013878 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920498 5.584613 5.822683 4.937014 5.689056 37 H 8.702530 6.485028 6.814057 6.306312 7.010532 38 H 10.308112 8.251593 8.534829 8.253752 8.806349 39 H 9.005011 7.135447 6.874204 7.026174 7.143449 40 H 7.113592 4.984528 4.556706 4.566846 4.735494 41 H 4.521903 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152906 5.413376 6.115617 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180245 4.173879 2.771179 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817118 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192130 5.723862 10.261828 6.736605 27 C 4.828744 7.189099 6.532477 10.539380 7.366115 28 C 6.072041 8.467766 7.876912 11.882609 8.742270 29 C 6.522586 8.911168 8.508717 12.903270 9.519754 30 C 5.828407 8.133709 7.910527 12.685548 9.047989 31 C 4.499301 6.780703 6.560074 11.429122 7.715332 32 H 7.056283 8.494511 7.725630 10.095564 8.029962 33 H 5.475628 7.186646 7.019942 11.443305 8.012807 34 H 2.475530 4.219776 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849161 7.104824 6.271756 9.807055 6.924385 42 H 7.579832 9.970932 9.580761 13.925780 10.588270 43 H 6.473449 8.682427 8.600894 13.557677 9.809165 44 H 3.045364 4.662994 4.600185 9.537678 5.744838 45 H 2.630123 3.928248 3.453828 7.855849 4.313800 46 H 2.745227 4.783689 4.141559 8.473373 5.015241 47 H 2.699284 4.526999 4.395811 9.380740 5.560389 48 H 3.427759 5.713916 5.375401 10.150876 6.475461 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708356 9.621409 9.373717 8.144674 7.051938 28 C 10.085304 11.002960 10.737483 9.490123 8.418087 29 C 10.820794 11.835272 11.697761 10.510039 9.360664 30 C 10.278922 11.387230 11.410096 10.320379 9.088976 31 C 8.922704 10.050323 10.128459 9.088309 7.828906 32 H 8.952205 9.515749 9.234399 8.341167 7.701040 33 H 8.978936 10.029578 10.217140 9.383595 8.255787 34 H 5.152272 6.030236 5.847308 4.707368 3.523085 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289036 9.090343 8.710376 7.424907 6.429668 42 H 11.895428 12.901269 12.738036 11.530906 10.401176 43 H 10.988965 12.147513 12.255273 11.215594 9.954339 44 H 6.706763 7.877216 8.208348 7.448686 6.200790 45 H 5.307382 6.354001 6.568894 5.799374 4.633444 46 H 6.364363 7.339658 7.212908 6.060894 4.841219 47 H 6.750099 7.894853 8.043423 7.082305 5.781820 48 H 7.781497 8.868924 8.852979 7.736363 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145812 5.725054 6.274640 6.269689 33 H 3.384840 4.294073 4.722413 4.435518 3.549198 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235100 8.257747 9.529641 9.937893 9.111981 37 H 8.324845 9.154286 10.513499 11.134184 10.470014 38 H 10.034904 10.648230 12.030657 12.830840 12.334625 39 H 8.106714 8.179938 9.477232 10.591402 10.541747 40 H 5.850880 6.104212 7.452395 8.450271 8.274826 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360022 3.612571 4.717615 5.485743 5.324485 47 H 3.996331 4.612016 5.523568 5.913407 5.448336 48 H 2.664197 3.039437 3.796022 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728722 0.000000 33 H 2.925707 4.152312 0.000000 34 H 4.416534 5.378303 5.239265 0.000000 35 H 2.802891 7.007236 4.400771 3.492133 0.000000 36 H 7.762257 9.341193 8.022062 5.255954 5.199291 37 H 9.095797 9.397678 9.049976 5.699030 6.827654 38 H 10.983225 10.334291 10.833389 7.059781 8.936285 39 H 9.382274 8.349229 9.756929 4.968006 8.038920 40 H 7.071496 7.170666 7.728506 2.697848 5.585440 41 H 3.358203 5.068153 4.992429 3.153527 4.414105 42 H 3.376697 6.959474 5.209153 6.904070 5.946092 43 H 2.129267 6.949345 3.779336 6.532674 4.528912 44 H 2.970167 5.152673 2.544659 3.532856 2.452073 45 H 4.131225 4.678892 3.707844 2.392757 3.254887 46 H 4.353078 7.437935 6.386797 2.556860 3.053972 47 H 4.501040 8.581257 6.690949 3.842505 2.509438 48 H 3.199725 7.599710 5.770394 3.655826 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845900 10.140887 7.356121 5.430033 42 H 10.993073 12.212241 13.901596 11.573609 9.471822 43 H 9.607857 11.095354 13.061163 11.490798 9.186467 44 H 5.523350 6.715938 8.683779 7.987685 5.781704 45 H 4.825253 5.497357 7.203578 6.322952 4.276816 46 H 5.801266 6.804491 8.360308 6.285737 3.968439 47 H 5.430100 6.938903 8.819474 7.495946 5.128531 48 H 6.718455 8.073489 9.858032 7.989897 5.623935 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373221 6.437553 6.187999 4.651097 4.329902 47 H 4.721966 6.817007 6.074855 4.767973 4.905320 48 H 3.317002 5.104607 4.705760 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768276564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369804560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000008 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000004765 0.000001655 2 9 0.000002532 0.000003766 0.000001750 3 9 -0.000002081 -0.000001697 -0.000000919 4 8 -0.000000937 -0.000001016 -0.000000431 5 7 0.000004025 -0.000001028 0.000000234 6 7 0.000003960 -0.000003199 -0.000000467 7 7 0.000006133 -0.000002558 -0.000000001 8 7 -0.000001247 0.000000980 0.000000254 9 7 -0.000003316 -0.000006701 -0.000002870 10 6 0.000005281 -0.000004008 -0.000000510 11 6 0.000005500 -0.000000541 0.000000664 12 6 0.000002621 0.000000473 0.000000577 13 6 0.000000431 0.000000763 0.000000302 14 6 -0.000000923 0.000002733 0.000000874 15 6 -0.000003304 0.000002945 0.000000487 16 6 -0.000000948 0.000002646 0.000000718 17 6 -0.000000217 0.000003233 0.000001123 18 6 -0.000001044 0.000001248 0.000000332 19 6 -0.000003079 -0.000005254 -0.000002447 20 6 -0.000001542 -0.000000344 -0.000000404 21 6 -0.000000886 -0.000000323 -0.000000284 22 6 -0.000001339 -0.000001896 -0.000000909 23 6 -0.000002515 -0.000003636 -0.000001690 24 6 -0.000003120 -0.000003775 -0.000001816 25 6 -0.000002579 -0.000002147 -0.000001124 26 6 0.000000187 0.000000883 0.000000284 27 6 -0.000000942 -0.000000478 -0.000000324 28 6 -0.000000886 -0.000000347 -0.000000307 29 6 0.000000150 0.000001173 0.000000469 30 6 0.000001369 0.000002561 0.000001141 31 6 0.000001469 0.000002348 0.000001072 32 1 0.000005595 -0.000005615 -0.000001095 33 1 0.000005884 0.000000755 0.000001212 34 1 -0.000001099 -0.000000980 -0.000000569 35 1 -0.000000037 0.000004101 0.000001458 36 1 -0.000000063 0.000003883 0.000001389 37 1 -0.000000089 0.000001058 0.000000362 38 1 -0.000000936 -0.000001813 -0.000000826 39 1 -0.000003919 -0.000005121 -0.000002438 40 1 -0.000003070 -0.000002240 -0.000001279 41 1 -0.000001792 -0.000001732 -0.000000902 42 1 0.000000138 0.000001262 0.000000476 43 1 0.000002256 0.000003806 0.000001709 44 1 0.000003460 0.000001955 0.000001280 45 1 0.000002630 0.000000036 0.000000414 46 1 -0.000004210 0.000001583 -0.000000087 47 1 -0.000004152 0.000004365 0.000000878 48 1 -0.000003436 0.000003129 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 56 DE= -1.00D-11 DEPred=-1.55D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00241 0.00267 0.00311 0.00677 Eigenvalues --- 0.00832 0.01143 0.01400 0.01608 0.01694 Eigenvalues --- 0.01833 0.01890 0.01934 0.02108 0.02125 Eigenvalues --- 0.02184 0.02192 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02258 0.02268 0.02281 0.02288 Eigenvalues --- 0.02300 0.02313 0.02317 0.02344 0.02513 Eigenvalues --- 0.02609 0.02775 0.03696 0.03949 0.04678 Eigenvalues --- 0.04770 0.04994 0.05420 0.05452 0.05602 Eigenvalues --- 0.05699 0.05900 0.05975 0.06530 0.06907 Eigenvalues --- 0.07543 0.08233 0.08414 0.09592 0.12921 Eigenvalues --- 0.15134 0.15211 0.15826 0.15897 0.15983 Eigenvalues --- 0.15994 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16032 0.16074 0.16106 0.16624 0.17196 Eigenvalues --- 0.19253 0.19833 0.20801 0.22041 0.22057 Eigenvalues --- 0.22747 0.22877 0.23133 0.23779 0.23950 Eigenvalues --- 0.24439 0.24507 0.24687 0.24987 0.25015 Eigenvalues --- 0.25277 0.25602 0.25785 0.26382 0.27107 Eigenvalues --- 0.29473 0.29915 0.30465 0.31583 0.32529 Eigenvalues --- 0.33321 0.34042 0.34755 0.34965 0.35023 Eigenvalues --- 0.35081 0.35139 0.35355 0.35833 0.35939 Eigenvalues --- 0.35953 0.35993 0.36036 0.36075 0.36202 Eigenvalues --- 0.36378 0.36493 0.36564 0.36854 0.38342 Eigenvalues --- 0.39314 0.41041 0.41759 0.42502 0.42747 Eigenvalues --- 0.43054 0.43715 0.46141 0.46310 0.46671 Eigenvalues --- 0.46972 0.47336 0.47604 0.47987 0.48384 Eigenvalues --- 0.48843 0.49302 0.50223 0.52134 0.52675 Eigenvalues --- 0.53361 0.53694 0.54618 0.55653 0.60192 Eigenvalues --- 0.63536 0.67502 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.29136626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06038681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 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3.13375 D102 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.692408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102063 6.705072 2 9 0 -1.702573 11.028464 3.033269 3 9 0 2.318842 9.176369 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285401 4.982139 6 7 0 2.363775 11.070285 5.335510 7 7 0 2.163346 13.021398 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013455 12.030598 10 6 0 2.969183 12.138492 4.854038 11 6 0 0.981861 12.445091 4.312206 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259680 7.087757 3.486263 16 6 0 -1.426511 7.894091 5.823187 17 6 0 -2.170216 7.374776 8.071372 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524348 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275982 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179039 5.260853 9.070835 25 6 0 1.273947 5.871859 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993053 28 6 0 1.315272 9.632008 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029088 12.288384 4.976025 33 1 0 0.044310 12.819362 3.936170 34 1 0 0.998557 7.859073 5.327149 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727208 7.231673 8.980913 37 1 0 -1.123436 6.682030 10.483728 38 1 0 0.467970 5.586160 11.989922 39 1 0 3.106836 4.864817 8.684377 40 1 0 1.491697 5.950074 7.168667 41 1 0 1.938783 8.470470 2.379794 42 1 0 0.529074 10.867679 -0.869145 43 1 0 -1.335775 11.712370 0.596523 44 1 0 -0.907788 10.831031 5.207133 45 1 0 0.197761 9.919860 6.242131 46 1 0 -0.407911 6.452239 3.720860 47 1 0 -2.174116 6.514473 3.626850 48 1 0 -1.195171 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381503 3.407043 5.619114 3.011395 0.000000 6 N 6.197991 4.673034 5.734224 3.115623 1.348595 7 N 7.487621 4.506756 5.763458 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221960 9.008062 10.429970 10 C 7.361428 5.135432 5.788750 4.236681 2.076638 11 C 6.298617 3.293736 5.633370 4.137102 1.342893 12 C 3.966377 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753261 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241042 9.475706 4.993798 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172121 11.460048 12.314804 7.979498 9.425333 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111149 7.261933 22 C 6.060153 9.845216 11.672920 6.988354 8.196750 23 C 6.749431 10.108663 11.262219 6.771910 8.244806 24 C 6.283861 9.207847 9.951322 5.598046 7.363427 25 C 4.971694 7.898491 8.994518 4.464897 6.312590 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279840 6.181718 6.175755 4.913412 3.114795 33 H 6.212958 2.659727 5.877779 4.676249 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549191 6.050925 6.849764 37 H 4.411150 8.645011 11.383951 6.626843 7.504300 38 H 6.754001 10.702876 12.724760 8.014618 9.053463 39 H 7.106636 9.646552 9.796299 5.765445 7.683600 40 H 4.914378 7.286626 7.974270 3.589215 5.780653 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697056 2.323004 6.408455 3.345426 2.051628 45 H 3.623204 3.890638 6.706699 2.570730 2.056936 46 H 4.224717 4.805285 5.410896 2.565153 5.211983 47 H 3.539181 4.577205 6.402256 3.902249 5.932044 48 H 4.648326 3.725418 4.679277 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802513 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857524 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439447 3.586973 3.289168 9.912113 3.467110 13 C 3.200927 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133417 10.287262 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457460 8.095965 2.300788 7.744512 7.710878 18 C 5.734993 7.614979 1.376318 6.843998 7.039709 19 C 8.877299 11.092841 6.465355 1.159306 9.986814 20 C 6.213901 8.285747 2.455674 5.377982 7.509304 21 C 7.218125 9.248080 3.729223 4.819468 8.471395 22 C 7.961553 10.073527 4.867493 3.501175 9.170361 23 C 7.824794 10.033387 5.070903 2.586476 9.005098 24 C 6.909144 9.155146 4.228731 3.501991 8.106023 25 C 6.045693 8.245139 2.849339 4.821079 7.314103 26 C 3.629069 4.166224 4.411394 11.314361 4.264334 27 C 4.008868 4.540348 5.169765 11.529890 4.474943 28 C 4.973207 4.961100 6.512329 12.854691 5.132521 29 C 5.561727 5.071183 7.179930 13.913672 5.583693 30 C 5.291037 4.729133 6.659036 13.743797 5.410225 31 C 4.375676 4.264054 5.336796 12.506180 4.771147 32 H 2.094341 2.144582 6.878298 10.883379 1.077380 33 H 3.224491 2.146679 6.089713 12.471050 3.140215 34 H 3.489380 5.407937 1.967712 8.146243 4.735042 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344522 8.953402 3.340411 7.705255 8.576528 37 H 7.610621 9.502737 4.075146 5.620155 8.843976 38 H 8.828980 10.891488 5.825489 3.482319 10.005496 39 H 7.090477 9.349100 4.862103 3.484375 8.221726 40 H 5.507952 7.693226 2.492086 5.632723 6.770302 41 H 3.959282 4.911730 4.922411 10.755420 4.542906 42 H 6.473401 5.757263 8.248441 14.921772 6.350112 43 H 6.046234 5.200229 7.413645 14.632965 6.069653 44 H 3.282811 3.900795 3.764371 10.636320 4.106706 45 H 2.614776 4.194881 2.694348 8.932825 3.811812 46 H 5.622783 7.071650 2.925235 9.532063 6.709868 47 H 6.653374 7.842078 3.442707 10.484580 7.719397 48 H 5.883878 6.795912 4.133238 11.228427 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772843 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837638 8.883711 8.882135 9.192022 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528453 6.307829 6.508908 6.130991 6.725996 22 C 9.482932 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549684 7.587105 7.508781 7.869189 24 C 8.700061 6.689630 6.544537 6.558748 6.808069 25 C 7.654343 5.489418 5.290313 5.200561 5.507879 26 C 3.286689 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597012 4.770495 3.793368 4.696419 4.573080 29 C 4.611658 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406300 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919648 2.483457 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584584 5.822671 4.937015 5.689070 37 H 8.702461 6.484973 6.814025 6.306304 7.010541 38 H 10.308071 8.251563 8.534808 8.253745 8.806348 39 H 9.005106 7.135516 6.874238 7.026175 7.143410 40 H 7.113687 4.984606 4.556749 4.566848 4.735451 41 H 4.521894 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037966 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180245 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366113 28 C 6.072041 8.467761 7.876909 11.882606 8.742267 29 C 6.522585 8.911162 8.508714 12.903270 9.519752 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715332 32 H 7.056278 8.494474 7.725617 10.095593 8.029960 33 H 5.475623 7.186623 7.019939 11.443335 8.012816 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271753 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045360 4.662970 4.600183 9.537702 5.744845 45 H 2.630116 3.928217 3.453821 7.855875 4.313807 46 H 2.745225 4.783696 4.141552 8.473343 5.015224 47 H 2.699288 4.527021 4.395813 9.380717 5.560382 48 H 3.427760 5.713926 5.375398 10.150852 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002527 7.889291 6.678368 27 C 8.708339 9.621394 9.373714 8.144686 7.051952 28 C 10.085287 11.002945 10.737480 9.490134 8.418099 29 C 10.820778 11.835259 11.697761 10.510052 9.360677 30 C 10.278907 11.387218 11.410099 10.320396 9.088993 31 C 8.922689 10.050312 10.128463 9.088328 7.828925 32 H 8.952153 9.515710 9.234419 8.341243 7.701109 33 H 8.978912 10.029566 10.217164 9.383651 8.255839 34 H 5.152253 6.030221 5.847308 4.707384 3.523105 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424917 6.429680 42 H 11.895412 12.901255 12.738034 11.530918 10.401189 43 H 10.988951 12.147503 12.255278 11.215612 9.954357 44 H 6.706743 7.877206 8.208367 7.448730 6.200833 45 H 5.307353 6.353986 6.568915 5.799428 4.633500 46 H 6.364357 7.339646 7.212880 6.060853 4.841179 47 H 6.750110 7.894856 8.043403 7.082266 5.781782 48 H 7.781494 8.868915 8.852957 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145823 5.725068 6.274656 6.269703 33 H 3.384828 4.294058 4.722396 4.435502 3.549186 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324815 9.154257 10.513471 11.134155 10.469985 38 H 10.034883 10.648207 12.030634 12.830819 12.334605 39 H 8.106744 8.179962 9.477255 10.591427 10.541777 40 H 5.850916 6.104243 7.452422 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996332 4.612019 5.523570 5.913407 5.448334 48 H 2.664197 3.039437 3.796024 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762246 9.341145 8.022033 5.255944 5.199292 37 H 9.095767 9.397579 9.049917 5.698999 6.827647 38 H 10.983206 10.334220 10.833357 7.059759 8.936282 39 H 9.382306 8.349357 9.757014 4.968036 8.038925 40 H 7.071531 7.170788 7.728589 2.697898 5.585445 41 H 3.358203 5.068162 4.992414 3.153526 4.414107 42 H 3.376697 6.959491 5.209138 6.904069 5.946092 43 H 2.129267 6.949359 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353083 7.437943 6.386793 2.556853 3.053973 47 H 4.501039 8.581262 6.690943 3.842502 2.509436 48 H 3.199727 7.599715 5.770386 3.655817 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178072 8.845871 10.140862 7.356143 5.430063 42 H 10.993068 12.212213 13.901574 11.573632 9.471848 43 H 9.607847 11.095325 13.061144 11.490829 9.186498 44 H 5.523322 6.715889 8.683755 7.987749 5.781772 45 H 4.825216 5.497294 7.203545 6.323032 4.276908 46 H 5.801276 6.804495 8.360301 6.285686 3.968382 47 H 5.430127 6.938932 8.819487 7.495891 5.128470 48 H 6.718468 8.073494 9.858028 7.989857 5.623895 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651097 4.329901 47 H 4.721970 6.817008 6.074852 4.767972 4.905318 48 H 3.317001 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770228043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371755983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000008 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3172 2641. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000004697 0.000001733 2 9 0.000002566 0.000003755 0.000001731 3 9 -0.000002068 -0.000001712 -0.000000924 4 8 -0.000000770 -0.000000985 -0.000000576 5 7 0.000004110 -0.000001211 0.000000333 6 7 0.000003771 -0.000003076 -0.000000535 7 7 0.000006439 -0.000002525 0.000000135 8 7 -0.000001252 0.000001050 0.000000067 9 7 -0.000003389 -0.000006643 -0.000002922 10 6 0.000005260 -0.000003887 -0.000000638 11 6 0.000005445 -0.000000783 0.000000676 12 6 0.000002694 0.000000608 0.000000589 13 6 0.000000153 0.000000582 0.000000301 14 6 -0.000000861 0.000002844 0.000000842 15 6 -0.000003373 0.000002977 0.000000489 16 6 -0.000000765 0.000002596 0.000000879 17 6 -0.000000454 0.000003233 0.000001128 18 6 -0.000001025 0.000001373 0.000000263 19 6 -0.000002978 -0.000005301 -0.000002390 20 6 -0.000001496 -0.000000421 -0.000000372 21 6 -0.000000978 -0.000000300 -0.000000190 22 6 -0.000001465 -0.000001906 -0.000000896 23 6 -0.000002407 -0.000003702 -0.000001685 24 6 -0.000003035 -0.000003752 -0.000001805 25 6 -0.000002565 -0.000002118 -0.000001227 26 6 0.000000261 0.000000838 0.000000369 27 6 -0.000000883 -0.000000534 -0.000000313 28 6 -0.000000861 -0.000000361 -0.000000308 29 6 0.000000180 0.000001164 0.000000439 30 6 0.000001323 0.000002606 0.000001157 31 6 0.000001316 0.000002480 0.000001065 32 1 0.000005569 -0.000005635 -0.000001115 33 1 0.000005785 0.000000862 0.000001195 34 1 -0.000001148 -0.000001057 -0.000000478 35 1 -0.000000025 0.000004084 0.000001452 36 1 -0.000000080 0.000003908 0.000001374 37 1 -0.000000069 0.000000979 0.000000352 38 1 -0.000000966 -0.000001833 -0.000000786 39 1 -0.000003895 -0.000005092 -0.000002453 40 1 -0.000003039 -0.000002210 -0.000001273 41 1 -0.000001807 -0.000001739 -0.000000908 42 1 0.000000134 0.000001268 0.000000458 43 1 0.000002274 0.000003795 0.000001715 44 1 0.000003418 0.000001985 0.000001275 45 1 0.000002620 0.000000024 0.000000416 46 1 -0.000004157 0.000001573 -0.000000069 47 1 -0.000004125 0.000004373 0.000000881 48 1 -0.000003447 0.000003125 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 57 DE= -6.82D-12 DEPred=-1.69D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00255 0.00269 0.00332 0.00684 Eigenvalues --- 0.00839 0.01141 0.01394 0.01597 0.01694 Eigenvalues --- 0.01833 0.01886 0.01933 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02281 0.02290 Eigenvalues --- 0.02300 0.02311 0.02317 0.02342 0.02511 Eigenvalues --- 0.02604 0.02772 0.03699 0.03947 0.04675 Eigenvalues --- 0.04814 0.04991 0.05422 0.05454 0.05602 Eigenvalues --- 0.05700 0.05890 0.05994 0.06528 0.06902 Eigenvalues --- 0.07531 0.08194 0.08438 0.09593 0.12915 Eigenvalues --- 0.15157 0.15211 0.15847 0.15896 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16034 0.16077 0.16112 0.16647 0.17200 Eigenvalues --- 0.19247 0.19791 0.20863 0.22040 0.22057 Eigenvalues --- 0.22730 0.22890 0.23134 0.23783 0.23948 Eigenvalues --- 0.24441 0.24501 0.24679 0.24986 0.25015 Eigenvalues --- 0.25283 0.25619 0.25792 0.26372 0.27154 Eigenvalues --- 0.29500 0.29931 0.30467 0.31591 0.32551 Eigenvalues --- 0.33326 0.34050 0.34752 0.34965 0.35024 Eigenvalues --- 0.35087 0.35145 0.35355 0.35832 0.35938 Eigenvalues --- 0.35953 0.35993 0.36036 0.36078 0.36204 Eigenvalues --- 0.36380 0.36494 0.36569 0.36845 0.38284 Eigenvalues --- 0.39332 0.41052 0.41779 0.42529 0.42741 Eigenvalues --- 0.43060 0.43727 0.46139 0.46302 0.46690 Eigenvalues --- 0.46947 0.47335 0.47608 0.48003 0.48389 Eigenvalues --- 0.48844 0.49333 0.50287 0.52096 0.52685 Eigenvalues --- 0.53373 0.53699 0.54635 0.55642 0.60178 Eigenvalues --- 0.63538 0.67350 1.28936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.71362947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75063116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00001 -0.00001 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 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-0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.273884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902085 8.102021 6.705060 2 9 0 -1.702558 11.028486 3.033287 3 9 0 2.318812 9.176351 -0.076751 4 8 0 1.178279 8.316386 4.488222 5 7 0 1.080229 11.285383 4.982135 6 7 0 2.363805 11.070247 5.335484 7 7 0 2.163383 13.021373 4.213836 8 7 0 -0.479516 7.325999 6.511642 9 7 0 3.574671 4.013516 12.030621 10 6 0 2.969220 12.138451 4.854013 11 6 0 0.981893 12.445080 4.312215 12 6 0 0.046755 10.313270 5.239723 13 6 0 0.063702 9.133611 4.237819 14 6 0 -1.257060 8.317697 4.394705 15 6 0 -1.259709 7.087772 3.486259 16 6 0 -1.426518 7.894091 5.823189 17 6 0 -2.170236 7.374733 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819468 4.524395 11.314618 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207169 6.275918 10.079596 22 6 0 0.688091 5.664654 10.935346 23 6 0 1.889304 5.153252 10.433624 24 6 0 2.179081 5.260948 9.070860 25 6 0 1.273983 5.871938 8.223272 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993044 28 6 0 1.315253 9.632000 0.691712 29 6 0 0.419263 10.535681 0.152278 30 6 0 -0.609692 11.000319 0.959602 31 6 0 -0.701803 10.541726 2.258285 32 1 0 4.029129 12.288328 4.975984 33 1 0 0.044341 12.819369 3.936199 34 1 0 0.998552 7.859060 5.327140 35 1 0 -2.084892 8.972568 4.124032 36 1 0 -2.727235 7.231611 8.980892 37 1 0 -1.123510 6.681901 10.483705 38 1 0 0.467905 5.586060 11.989907 39 1 0 3.106910 4.864975 8.684415 40 1 0 1.491762 5.950202 7.168697 41 1 0 1.938760 8.470448 2.379777 42 1 0 0.529061 10.867688 -0.869143 43 1 0 -1.335768 11.712398 0.596541 44 1 0 -0.907763 10.831034 5.207145 45 1 0 0.197784 9.919847 6.242131 46 1 0 -0.407941 6.452247 3.720841 47 1 0 -2.174146 6.514493 3.626854 48 1 0 -1.195212 7.385572 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846130 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648623 4.215631 4.783234 0.000000 5 N 5.381551 3.407038 5.619113 3.011397 0.000000 6 N 6.198040 4.673025 5.734209 3.115618 1.348595 7 N 7.487669 4.506750 5.763461 4.814834 2.185673 8 N 2.551168 5.225247 7.393333 2.797031 4.522049 9 N 9.328764 12.570241 13.221970 9.008061 10.429930 10 C 7.361478 5.135423 5.788738 4.236680 2.076638 11 C 6.298663 3.293732 5.633379 4.137108 1.342893 12 C 3.966421 2.905166 5.892344 2.415088 1.442020 13 C 3.993413 2.856769 4.868558 1.404578 2.493483 14 C 2.844356 3.065992 5.789478 2.437134 3.822977 15 C 3.753235 3.991307 5.464706 2.908128 5.033179 16 C 1.731539 4.205257 7.104996 2.957268 4.300234 17 C 1.712111 6.241058 9.475709 4.993810 5.949959 18 C 2.538531 6.273899 8.763292 4.101132 5.465139 19 C 8.172123 11.460033 12.314814 7.979497 9.425298 20 C 3.975686 7.546532 9.492255 4.775290 6.240484 21 C 4.688787 8.629807 10.860224 6.111174 7.261973 22 C 6.060152 9.845224 11.672941 6.988375 8.196773 23 C 6.749432 10.108652 11.262228 6.771911 8.244778 24 C 6.283864 9.207818 9.951316 5.598024 7.363353 25 C 4.971697 7.898464 8.994509 4.464872 6.312519 26 C 5.203107 2.364142 3.615168 2.348881 2.871529 27 C 6.352068 3.613875 2.343240 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020334 4.603981 29 C 7.739057 3.611814 2.347022 4.929684 4.932185 30 C 6.831214 2.344210 3.602363 4.780324 4.372398 31 C 5.528762 1.356124 4.054720 3.668715 3.338865 32 H 8.279891 6.181707 6.175736 4.913408 3.114795 33 H 6.213002 2.659730 5.877802 4.676260 2.126067 34 H 4.143991 4.754263 5.716675 0.972230 3.444617 35 H 2.843829 2.358539 6.089393 3.348357 4.012910 36 H 2.442867 7.130233 10.549194 6.050939 6.849810 37 H 4.411148 8.645047 11.383984 6.626884 7.504385 38 H 6.753999 10.702894 12.724789 8.014648 9.053512 39 H 7.106639 9.646507 9.796280 5.765405 7.683486 40 H 4.914384 7.286582 7.974244 3.589157 5.780534 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763003 4.498326 2.586835 5.969253 5.892004 43 H 7.266511 2.557343 4.498979 5.744433 5.025218 44 H 3.697104 2.323003 6.408456 3.345427 2.051627 45 H 3.623256 3.890638 6.706699 2.570730 2.056937 46 H 4.224697 4.805282 5.410881 2.565148 5.211979 47 H 3.539137 4.577210 6.402253 3.902247 5.932043 48 H 4.648300 3.725416 4.679277 3.269545 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846362 6.685965 0.000000 9 N 9.802474 12.009802 7.607108 0.000000 10 C 1.318864 1.356005 6.148269 10.857479 0.000000 11 C 2.201574 1.318223 5.760052 11.721244 2.082555 12 C 2.439447 3.586974 3.289154 9.912083 3.467111 13 C 3.200922 4.418590 2.955135 9.963435 4.225020 14 C 4.644595 5.818652 2.463629 10.008937 5.715817 15 C 5.692943 6.888727 3.133432 10.287293 6.727849 16 C 4.969142 6.462695 1.301349 8.865831 6.186792 17 C 6.457505 8.096004 2.300788 7.744514 7.710923 18 C 5.735008 7.614989 1.376318 6.843999 7.039723 19 C 8.877266 11.092799 6.465357 1.159306 9.986776 20 C 6.213900 8.285741 2.455675 5.377983 7.509302 21 C 7.218179 9.248126 3.729227 4.819467 8.471450 22 C 7.961590 10.073555 4.867497 3.501175 9.170399 23 C 7.824769 10.033355 5.070905 2.586476 9.005070 24 C 6.909060 9.155060 4.228731 3.501991 8.105934 25 C 6.045614 8.245061 2.849338 4.821079 7.314022 26 C 3.629057 4.166224 4.411391 11.314357 4.264325 27 C 4.008855 4.540351 5.169764 11.529893 4.474934 28 C 4.973191 4.961102 6.512329 12.854695 5.132509 29 C 5.561711 5.071181 7.179929 13.913672 5.583678 30 C 5.291022 4.729127 6.659034 13.743790 5.410211 31 C 4.375665 4.264050 5.336793 12.506170 4.771136 32 H 2.094341 2.144582 6.878288 10.883334 1.077380 33 H 3.224491 2.146678 6.089701 12.471004 3.140215 34 H 3.489370 5.407934 1.967711 8.146242 4.735036 35 H 5.065450 5.869304 3.314982 10.914990 6.008305 36 H 7.344577 8.953453 3.340411 7.705258 8.576585 37 H 7.610725 9.502833 4.075153 5.620154 8.844084 38 H 8.829048 10.891547 5.825493 3.482319 10.005568 39 H 7.090342 9.348966 4.862101 3.484376 8.221581 40 H 5.507812 7.693097 2.492082 5.632723 6.770161 41 H 3.959271 4.911736 4.922411 10.755428 4.542900 42 H 6.473385 5.757260 8.248441 14.921773 6.350096 43 H 6.046220 5.200221 7.413643 14.632955 6.069638 44 H 3.282812 3.900793 3.764357 10.636286 4.106706 45 H 2.614781 4.194881 2.694331 8.932789 3.811815 46 H 5.622773 7.071646 2.925259 9.532106 6.709859 47 H 6.653369 7.842079 3.442720 10.484612 7.719394 48 H 5.883874 6.795914 4.133253 11.228463 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504109 1.499575 2.477744 17 C 7.055176 4.644159 4.772857 3.903954 4.683433 18 C 6.702963 4.263328 4.239471 3.656740 4.326440 19 C 10.730684 8.837610 8.883704 8.882140 9.192050 20 C 7.543893 5.242753 5.251221 4.913003 5.438444 21 C 8.528489 6.307857 6.508928 6.130997 6.725998 22 C 9.482952 7.379774 7.568381 7.321355 7.829948 23 C 9.563776 7.549661 7.587099 7.508786 7.869214 24 C 8.699984 6.689573 6.544511 6.558750 6.808108 25 C 7.654272 5.489361 5.290286 5.200562 5.507916 26 C 3.286694 2.527580 1.516864 2.516092 3.004559 27 C 4.015952 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573075 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565505 33 H 1.077258 2.824839 3.698130 4.708389 5.895269 34 H 4.697013 2.633763 1.919646 2.483459 3.013880 35 H 4.636693 2.754301 2.157624 1.089690 2.154098 36 H 7.920507 5.584621 5.822686 4.937014 5.689052 37 H 8.702543 6.485038 6.814063 6.306314 7.010530 38 H 10.308118 8.251597 8.534832 8.253753 8.806351 39 H 9.004989 7.135431 6.874197 7.026175 7.143459 40 H 7.113572 4.984511 4.556698 4.566847 4.735505 41 H 4.521904 3.892939 2.721754 3.781076 3.655995 42 H 5.435043 6.152905 5.413376 6.115617 6.037962 43 H 4.440113 5.042625 4.676277 5.094727 5.453753 44 H 2.641372 1.086391 2.182793 2.664382 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180244 4.173878 2.771178 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478967 3.709557 1.398160 26 C 3.835227 6.192132 5.723863 10.261827 6.736606 27 C 4.828744 7.189100 6.532478 10.539381 7.366116 28 C 6.072041 8.467767 7.876913 11.882610 8.742271 29 C 6.522586 8.911170 8.508718 12.903270 9.519754 30 C 5.828408 8.133712 7.910528 12.685546 9.047989 31 C 4.499302 6.780705 6.560074 11.429120 7.715332 32 H 7.056285 8.494521 7.725633 10.095554 8.029961 33 H 5.475630 7.186652 7.019942 11.443295 8.012804 34 H 2.475531 4.219779 3.209174 7.091236 3.807386 35 H 2.117476 4.259314 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031665 2.676577 4.580872 2.144142 41 H 4.849161 7.104826 6.271757 9.807057 6.924387 42 H 7.579833 9.970933 9.580762 13.925780 10.588271 43 H 6.473450 8.682429 8.600895 13.557675 9.809164 44 H 3.045365 4.663001 4.600186 9.537671 5.744836 45 H 2.630124 3.928256 3.453829 7.855841 4.313798 46 H 2.745229 4.783688 4.141563 8.473384 5.015248 47 H 2.699283 4.526992 4.395809 9.380745 5.560390 48 H 3.427759 5.713912 5.375403 10.150885 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054919 9.002524 7.889270 6.678346 27 C 8.708360 9.621413 9.373718 8.144672 7.051936 28 C 10.085307 11.002964 10.737484 9.490122 8.418085 29 C 10.820797 11.835275 11.697762 10.510037 9.360662 30 C 10.278925 11.387232 11.410095 10.320375 9.088973 31 C 8.922706 10.050325 10.128458 9.088305 7.828903 32 H 8.952215 9.515755 9.234392 8.341149 7.701024 33 H 8.978939 10.029578 10.217132 9.383581 8.255775 34 H 5.152276 6.030239 5.847309 4.707364 3.523081 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910539 4.235528 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090347 8.710378 7.424906 6.429667 42 H 11.895431 12.901272 12.738036 11.530904 10.401174 43 H 10.988967 12.147515 12.255272 11.215590 9.954336 44 H 6.706765 7.877216 8.208342 7.448675 6.200780 45 H 5.307386 6.354002 6.568887 5.799360 4.633431 46 H 6.364367 7.339665 7.212917 6.060906 4.841230 47 H 6.750096 7.894852 8.043427 7.082313 5.781827 48 H 7.781499 8.868928 8.852986 7.736373 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145808 5.725049 6.274635 6.269685 33 H 3.384843 4.294078 4.722418 4.435522 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708933 3.937824 4.876131 4.948630 4.037525 36 H 7.235102 8.257748 9.529642 9.937895 9.111984 37 H 8.324851 9.154292 10.513505 11.134189 10.470019 38 H 10.034908 10.648235 12.030662 12.830844 12.334628 39 H 8.106708 8.179934 9.477229 10.591398 10.541742 40 H 5.850873 6.104207 7.452391 8.450267 8.274821 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360019 3.612567 4.717611 5.485740 5.324482 47 H 3.996332 4.612016 5.523569 5.913409 5.448338 48 H 2.664198 3.039439 3.796024 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925710 4.152312 0.000000 34 H 4.416534 5.378301 5.239265 0.000000 35 H 2.802892 7.007235 4.400772 3.492133 0.000000 36 H 7.762260 9.341206 8.022070 5.255957 5.199291 37 H 9.095802 9.397697 9.049986 5.699037 6.827654 38 H 10.983228 10.334303 10.833392 7.059786 8.936285 39 H 9.382268 8.349199 9.756909 4.967999 8.038919 40 H 7.071490 7.170639 7.728488 2.697838 5.585440 41 H 3.358203 5.068150 4.992433 3.153527 4.414105 42 H 3.376697 6.959468 5.209157 6.904070 5.946093 43 H 2.129267 6.949340 3.779338 6.532674 4.528912 44 H 2.970167 5.152674 2.544658 3.532855 2.452073 45 H 4.131225 4.678893 3.707843 2.392755 3.254888 46 H 4.353076 7.437931 6.386798 2.556862 3.053972 47 H 4.501042 8.581256 6.690952 3.842505 2.509439 48 H 3.199726 7.599710 5.770397 3.655830 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845906 10.140892 7.356118 5.430028 42 H 10.993075 12.212246 13.901600 11.573605 9.471818 43 H 9.607860 11.095358 13.061165 11.490792 9.186461 44 H 5.523358 6.715947 8.683782 7.987670 5.781689 45 H 4.825262 5.497369 7.203582 6.322934 4.276796 46 H 5.801264 6.804492 8.360313 6.285752 3.968455 47 H 5.430091 6.938895 8.819471 7.495958 5.128544 48 H 6.718450 8.073488 9.858034 7.989909 5.623946 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118636 1.767397 0.000000 46 H 3.373217 6.437550 6.187997 4.651097 4.329903 47 H 4.721965 6.817010 6.074858 4.767974 4.905320 48 H 3.317005 5.104608 4.705760 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767879845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369407858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000005 -0.000019 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004784 0.000001655 2 9 0.000002532 0.000003757 0.000001742 3 9 -0.000002088 -0.000001691 -0.000000911 4 8 -0.000000956 -0.000000983 -0.000000398 5 7 0.000004032 -0.000001034 0.000000206 6 7 0.000003985 -0.000003220 -0.000000462 7 7 0.000006085 -0.000002582 -0.000000076 8 7 -0.000001224 0.000000978 0.000000269 9 7 -0.000003291 -0.000006719 -0.000002853 10 6 0.000005280 -0.000004024 -0.000000463 11 6 0.000005502 -0.000000458 0.000000724 12 6 0.000002597 0.000000464 0.000000564 13 6 0.000000485 0.000000779 0.000000304 14 6 -0.000000940 0.000002721 0.000000891 15 6 -0.000003290 0.000002938 0.000000459 16 6 -0.000001008 0.000002637 0.000000697 17 6 -0.000000185 0.000003229 0.000001134 18 6 -0.000001057 0.000001235 0.000000329 19 6 -0.000003135 -0.000005221 -0.000002485 20 6 -0.000001546 -0.000000326 -0.000000414 21 6 -0.000000872 -0.000000327 -0.000000281 22 6 -0.000001311 -0.000001897 -0.000000905 23 6 -0.000002516 -0.000003638 -0.000001692 24 6 -0.000003130 -0.000003781 -0.000001805 25 6 -0.000002562 -0.000002152 -0.000001110 26 6 0.000000160 0.000000880 0.000000260 27 6 -0.000000945 -0.000000461 -0.000000329 28 6 -0.000000865 -0.000000353 -0.000000319 29 6 0.000000128 0.000001168 0.000000475 30 6 0.000001369 0.000002558 0.000001140 31 6 0.000001502 0.000002342 0.000001080 32 1 0.000005599 -0.000005612 -0.000001086 33 1 0.000005893 0.000000724 0.000001200 34 1 -0.000001103 -0.000000983 -0.000000570 35 1 -0.000000033 0.000004099 0.000001461 36 1 -0.000000071 0.000003883 0.000001392 37 1 -0.000000094 0.000001064 0.000000366 38 1 -0.000000936 -0.000001810 -0.000000836 39 1 -0.000003928 -0.000005126 -0.000002439 40 1 -0.000003076 -0.000002247 -0.000001277 41 1 -0.000001796 -0.000001734 -0.000000906 42 1 0.000000137 0.000001262 0.000000474 43 1 0.000002256 0.000003806 0.000001706 44 1 0.000003470 0.000001932 0.000001294 45 1 0.000002643 0.000000049 0.000000409 46 1 -0.000004222 0.000001580 -0.000000076 47 1 -0.000004156 0.000004374 0.000000868 48 1 -0.000003433 0.000003132 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006719 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000054 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 58 DE= 3.09D-11 DEPred=-2.27D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00243 0.00269 0.00312 0.00674 Eigenvalues --- 0.00832 0.01144 0.01403 0.01608 0.01693 Eigenvalues --- 0.01835 0.01892 0.01934 0.02108 0.02125 Eigenvalues --- 0.02184 0.02192 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02258 0.02267 0.02281 0.02289 Eigenvalues --- 0.02301 0.02313 0.02318 0.02345 0.02515 Eigenvalues --- 0.02612 0.02774 0.03698 0.03951 0.04680 Eigenvalues --- 0.04769 0.04995 0.05419 0.05453 0.05602 Eigenvalues --- 0.05699 0.05901 0.05976 0.06529 0.06910 Eigenvalues --- 0.07554 0.08240 0.08409 0.09593 0.12923 Eigenvalues --- 0.15125 0.15191 0.15831 0.15898 0.15983 Eigenvalues --- 0.15994 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16032 0.16074 0.16106 0.16632 0.17200 Eigenvalues --- 0.19257 0.19838 0.20786 0.22043 0.22059 Eigenvalues --- 0.22751 0.22879 0.23136 0.23783 0.23952 Eigenvalues --- 0.24443 0.24516 0.24686 0.24987 0.25015 Eigenvalues --- 0.25289 0.25605 0.25785 0.26392 0.27103 Eigenvalues --- 0.29479 0.29915 0.30470 0.31593 0.32509 Eigenvalues --- 0.33324 0.34047 0.34760 0.34964 0.35024 Eigenvalues --- 0.35079 0.35136 0.35355 0.35833 0.35939 Eigenvalues --- 0.35954 0.35993 0.36036 0.36075 0.36201 Eigenvalues --- 0.36379 0.36493 0.36570 0.36861 0.38348 Eigenvalues --- 0.39329 0.41047 0.41758 0.42502 0.42750 Eigenvalues --- 0.43057 0.43714 0.46141 0.46308 0.46667 Eigenvalues --- 0.46968 0.47334 0.47604 0.47990 0.48380 Eigenvalues --- 0.48843 0.49304 0.50223 0.52150 0.52677 Eigenvalues --- 0.53362 0.53693 0.54625 0.55656 0.60192 Eigenvalues --- 0.63532 0.67511 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.04009510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04095081D-03 Quartic linear search produced a step of -0.79646. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.544179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902066 8.102061 6.705073 2 9 0 -1.702570 11.028470 3.033271 3 9 0 2.318833 9.176361 -0.076738 4 8 0 1.178287 8.316405 4.488234 5 7 0 1.080207 11.285399 4.982138 6 7 0 2.363780 11.070280 5.335510 7 7 0 2.163356 13.021392 4.213837 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574657 4.013463 12.030599 10 6 0 2.969191 12.138485 4.854037 11 6 0 0.981870 12.445089 4.312204 12 6 0 0.046739 10.313280 5.239721 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259683 7.087760 3.486265 16 6 0 -1.426513 7.894094 5.823189 17 6 0 -2.170219 7.374772 8.071372 18 6 0 -0.876677 7.028125 7.795301 19 6 0 2.819458 4.524354 11.314601 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275962 10.079604 22 6 0 0.688117 5.664685 10.935349 23 6 0 1.889299 5.153225 10.433612 24 6 0 2.179050 5.260878 9.070839 25 6 0 1.273957 5.871882 8.223257 26 6 0 0.190969 9.630619 2.810352 27 6 0 1.220315 9.175154 1.993051 28 6 0 1.315266 9.632003 0.691718 29 6 0 0.419270 10.535671 0.152275 30 6 0 -0.609694 11.000303 0.959591 31 6 0 -0.701807 10.541716 2.258277 32 1 0 4.029097 12.288374 4.976024 33 1 0 0.044320 12.819362 3.936167 34 1 0 0.998555 7.859071 5.327147 35 1 0 -2.084889 8.972552 4.124021 36 1 0 -2.727212 7.231667 8.980911 37 1 0 -1.123456 6.681991 10.483723 38 1 0 0.467951 5.586125 11.989916 39 1 0 3.106855 4.864860 8.684384 40 1 0 1.491715 5.950112 7.168675 41 1 0 1.938777 8.470465 2.379791 42 1 0 0.529068 10.867674 -0.869147 43 1 0 -1.335776 11.712373 0.596524 44 1 0 -0.907784 10.831035 5.207134 45 1 0 0.197764 9.919860 6.242131 46 1 0 -0.407919 6.452237 3.720867 47 1 0 -2.174123 6.514482 3.626847 48 1 0 -1.195168 7.385554 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783235 0.000000 5 N 5.381509 3.407043 5.619116 3.011393 0.000000 6 N 6.197996 4.673035 5.734229 3.115622 1.348595 7 N 7.487628 4.506757 5.763460 4.814827 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522060 9 N 9.328763 12.570257 13.221960 9.008062 10.429964 10 C 7.361434 5.135433 5.788755 4.236679 2.076638 11 C 6.298624 3.293736 5.633371 4.137100 1.342893 12 C 3.966383 2.905167 5.892345 2.415086 1.442020 13 C 3.993398 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789478 2.437135 3.822977 15 C 3.753259 3.991308 5.464707 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300228 17 C 1.712111 6.241046 9.475706 4.993800 5.949927 18 C 2.538531 6.273897 8.763288 4.101126 5.465132 19 C 8.172122 11.460047 12.314804 7.979497 9.425328 20 C 3.975686 7.546537 9.492249 4.775286 6.240490 21 C 4.688788 8.629800 10.860208 6.111156 7.261947 22 C 6.060153 9.845222 11.672924 6.988360 8.196761 23 C 6.749431 10.108663 11.262219 6.771910 8.244802 24 C 6.283862 9.207840 9.951317 5.598039 7.363409 25 C 4.971695 7.898484 8.994513 4.464889 6.312571 26 C 5.203096 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831203 2.344210 3.602362 4.780324 4.372405 31 C 5.528747 1.356124 4.054720 3.668715 3.338871 32 H 8.279845 6.181719 6.175762 4.913410 3.114795 33 H 6.212967 2.659726 5.877778 4.676246 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358537 6.089391 3.348357 4.012912 36 H 2.442867 7.130219 10.549190 6.050927 6.849771 37 H 4.411151 8.645026 11.383961 6.626855 7.504327 38 H 6.754001 10.702886 12.724767 8.014626 9.053482 39 H 7.106637 9.646540 9.796289 5.765433 7.683571 40 H 4.914380 7.286613 7.974259 3.589198 5.780620 41 H 6.502118 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586835 5.969254 5.892011 43 H 7.266497 2.557342 4.498979 5.744434 5.025226 44 H 3.697063 2.323004 6.408457 3.345426 2.051628 45 H 3.623211 3.890638 6.706700 2.570729 2.056936 46 H 4.224710 4.805290 5.410899 2.565155 5.211984 47 H 3.539179 4.577202 6.402249 3.902251 5.932043 48 H 4.648326 3.725421 4.679267 3.269533 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802505 12.009843 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857514 0.000000 11 C 2.201574 1.318223 5.760063 11.721283 2.082555 12 C 2.439447 3.586973 3.289167 9.912110 3.467110 13 C 3.200928 4.418587 2.955140 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008932 5.715819 15 C 5.692948 6.888726 3.133417 10.287264 6.727852 16 C 4.969135 6.462690 1.301350 8.865830 6.186786 17 C 6.457465 8.095971 2.300788 7.744513 7.710884 18 C 5.734994 7.614981 1.376318 6.843998 7.039710 19 C 8.877292 11.092834 6.465356 1.159306 9.986806 20 C 6.213899 8.285746 2.455675 5.377983 7.509302 21 C 7.218139 9.248096 3.729225 4.819468 8.471410 22 C 7.961564 10.073539 4.867495 3.501175 9.170373 23 C 7.824788 10.033382 5.070903 2.586476 9.005092 24 C 6.909122 9.155124 4.228731 3.501991 8.105999 25 C 6.045671 8.245118 2.849338 4.821079 7.314080 26 C 3.629071 4.166224 4.411394 11.314361 4.264335 27 C 4.008871 4.540349 5.169765 11.529890 4.474946 28 C 4.973211 4.961103 6.512328 12.854691 5.132526 29 C 5.561731 5.071187 7.179929 13.913672 5.583698 30 C 5.291040 4.729136 6.659036 13.743796 5.410229 31 C 4.375679 4.264055 5.336796 12.506179 4.771149 32 H 2.094341 2.144582 6.878295 10.883368 1.077380 33 H 3.224491 2.146679 6.089712 12.471045 3.140215 34 H 3.489379 5.407936 1.967711 8.146243 4.735042 35 H 5.065454 5.869307 3.314984 10.914990 6.008309 36 H 7.344528 8.953410 3.340411 7.705257 8.576535 37 H 7.610649 9.502768 4.075149 5.620154 8.844006 38 H 8.829000 10.891510 5.825490 3.482319 10.005518 39 H 7.090441 9.349064 4.862102 3.484375 8.221687 40 H 5.507913 7.693189 2.492084 5.632723 6.770261 41 H 3.959285 4.911731 4.922410 10.755420 4.542908 42 H 6.473406 5.757268 8.248441 14.921772 6.350118 43 H 6.046238 5.200232 7.413645 14.632964 6.069657 44 H 3.282811 3.900795 3.764371 10.636317 4.106707 45 H 2.614775 4.194881 2.694347 8.932822 3.811812 46 H 5.622784 7.071652 2.925232 9.532061 6.709870 47 H 6.653374 7.842076 3.442713 10.484590 7.719397 48 H 5.883873 6.795908 4.133236 11.228425 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865808 3.896835 2.549846 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055148 4.644133 4.772846 3.903955 4.683445 18 C 6.702959 4.263324 4.239467 3.656739 4.326436 19 C 10.730719 8.837636 8.883710 8.882136 9.192023 20 C 7.543902 5.242761 5.251222 4.913000 5.438430 21 C 8.528468 6.307841 6.508915 6.130993 6.725993 22 C 9.482943 7.379768 7.568373 7.321351 7.829937 23 C 9.563803 7.549682 7.587104 7.508781 7.869190 24 C 8.700042 6.689618 6.544530 6.558747 6.808073 25 C 7.654325 5.489405 5.290305 5.200559 5.507884 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015943 3.635035 2.525562 3.555352 3.568934 28 C 4.597013 4.770496 3.793368 4.696418 4.573077 29 C 4.611660 5.105913 4.334036 5.072247 5.081581 30 C 3.982524 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120721 6.636839 7.565511 33 H 1.077258 2.824838 3.698120 4.708383 5.895260 34 H 4.697014 2.633769 1.919647 2.483455 3.013869 35 H 4.636694 2.754301 2.157624 1.089690 2.154098 36 H 7.920472 5.584590 5.822674 4.937015 5.689067 37 H 8.702490 6.484995 6.814038 6.306308 7.010536 38 H 10.308092 8.251578 8.534817 8.253748 8.806345 39 H 9.005076 7.135496 6.874227 7.026173 7.143416 40 H 7.113655 4.984581 4.556734 4.566845 4.735460 41 H 4.521894 3.892939 2.721754 3.781076 3.655996 42 H 5.435041 6.152907 5.413376 6.115616 6.037963 43 H 4.440117 5.042627 4.676277 5.094725 5.453754 44 H 2.641375 1.086391 2.182793 2.664382 4.134892 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180248 4.173881 2.771185 2.157545 1.088315 47 H 6.752933 4.686625 3.498717 2.163836 1.088398 48 H 5.817112 4.236185 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736605 27 C 4.828744 7.189094 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876909 11.882606 8.742267 29 C 6.522585 8.911163 8.508714 12.903269 9.519752 30 C 5.828405 8.133703 7.910525 12.685552 9.047989 31 C 4.499300 6.780696 6.560072 11.429127 7.715333 32 H 7.056278 8.494479 7.725617 10.095583 8.029957 33 H 5.475625 7.186631 7.019942 11.443332 8.012817 34 H 2.475528 4.219768 3.209168 7.091236 3.807383 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580872 2.144142 41 H 4.849161 7.104821 6.271752 9.807049 6.924381 42 H 7.579831 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557683 9.809166 44 H 3.045362 4.662976 4.600185 9.537699 5.744846 45 H 2.630117 3.928223 3.453824 7.855872 4.313808 46 H 2.745222 4.783687 4.141546 8.473340 5.015219 47 H 2.699291 4.527021 4.395817 9.380726 5.560388 48 H 3.427760 5.713924 5.375396 10.150850 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002527 7.889285 6.678361 27 C 8.708345 9.621399 9.373714 8.144680 7.051946 28 C 10.085293 11.002950 10.737480 9.490128 8.418093 29 C 10.820784 11.835264 11.697761 10.510046 9.360671 30 C 10.278914 11.387224 11.410099 10.320390 9.088986 31 C 8.922696 10.050318 10.128463 9.088322 7.828919 32 H 8.952168 9.515721 9.234411 8.341216 7.701083 33 H 8.978927 10.029578 10.217162 9.383636 8.255824 34 H 5.152260 6.030227 5.847308 4.707379 3.523098 35 H 6.801949 8.063854 8.378089 7.511906 6.140011 36 H 2.910544 4.235532 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710371 7.424911 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988958 12.147509 12.255278 11.215606 9.954350 44 H 6.706754 7.877215 8.208366 7.448719 6.200821 45 H 5.307366 6.353996 6.568913 5.799414 4.633485 46 H 6.364348 7.339638 7.212877 6.060855 4.841181 47 H 6.750110 7.894857 8.043411 7.082280 5.781797 48 H 7.781491 8.868912 8.852955 7.736332 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145826 5.725073 6.274662 6.269708 33 H 3.384826 4.294056 4.722395 4.435501 3.549185 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937823 4.876129 4.948628 4.037522 36 H 7.235092 8.257742 9.529636 9.937887 9.111974 37 H 8.324827 9.154268 10.513482 11.134167 10.469997 38 H 10.034892 10.648215 12.030642 12.830827 12.334614 39 H 8.106733 8.179952 9.477244 10.591417 10.541766 40 H 5.850902 6.104231 7.452411 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360032 3.612585 4.717629 5.485756 5.324496 47 H 3.996328 4.612014 5.523564 5.913400 5.448328 48 H 2.664192 3.039428 3.796015 4.215344 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728736 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007240 4.400769 3.492131 0.000000 36 H 7.762248 9.341151 8.022043 5.255946 5.199292 37 H 9.095780 9.397610 9.049945 5.699011 6.827652 38 H 10.983215 10.334243 10.833377 7.059768 8.936285 39 H 9.382295 8.349313 9.756987 4.968025 8.038922 40 H 7.071518 7.170745 7.728561 2.697880 5.585442 41 H 3.358203 5.068165 4.992412 3.153526 4.414105 42 H 3.376697 6.959499 5.209137 6.904069 5.946090 43 H 2.129267 6.949364 3.779326 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532860 2.452075 45 H 4.131225 4.678888 3.707846 2.392763 3.254887 46 H 4.353088 7.437945 6.386795 2.556851 3.053973 47 H 4.501035 8.581261 6.690941 3.842503 2.509433 48 H 3.199726 7.599709 5.770384 3.655810 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140870 7.356132 5.430050 42 H 10.993068 12.212225 13.901583 11.573622 9.471836 43 H 9.607849 11.095338 13.061154 11.490818 9.186486 44 H 5.523328 6.715911 8.683770 7.987731 5.781751 45 H 4.825224 5.497319 7.203561 6.323009 4.276879 46 H 5.801267 6.804484 8.360292 6.285691 3.968390 47 H 5.430126 6.938927 8.819486 7.495910 5.128492 48 H 6.718467 8.073491 9.858023 7.989858 5.623898 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373234 6.437566 6.188009 4.651099 4.329900 47 H 4.721966 6.817000 6.074846 4.767972 4.905320 48 H 3.316990 5.104604 4.705763 4.427636 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769516414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371044370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000008 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3284 892. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1270 224. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004661 0.000001666 2 9 0.000002562 0.000003766 0.000001743 3 9 -0.000002041 -0.000001720 -0.000000950 4 8 -0.000000872 -0.000001136 -0.000000503 5 7 0.000004044 -0.000000986 0.000000276 6 7 0.000003910 -0.000003164 -0.000000527 7 7 0.000006308 -0.000002536 0.000000107 8 7 -0.000001298 0.000001027 0.000000160 9 7 -0.000003397 -0.000006651 -0.000002930 10 6 0.000005264 -0.000003926 -0.000000551 11 6 0.000005434 -0.000000743 0.000000590 12 6 0.000002660 0.000000477 0.000000616 13 6 0.000000259 0.000000743 0.000000290 14 6 -0.000000897 0.000002716 0.000000814 15 6 -0.000003346 0.000002949 0.000000548 16 6 -0.000000756 0.000002670 0.000000831 17 6 -0.000000304 0.000003288 0.000001114 18 6 -0.000001039 0.000001265 0.000000307 19 6 -0.000002851 -0.000005384 -0.000002265 20 6 -0.000001517 -0.000000390 -0.000000376 21 6 -0.000000952 -0.000000320 -0.000000303 22 6 -0.000001463 -0.000001864 -0.000000884 23 6 -0.000002534 -0.000003615 -0.000001721 24 6 -0.000003071 -0.000003762 -0.000001908 25 6 -0.000002618 -0.000002099 -0.000001169 26 6 0.000000270 0.000000909 0.000000350 27 6 -0.000000923 -0.000000524 -0.000000331 28 6 -0.000000950 -0.000000341 -0.000000252 29 6 0.000000197 0.000001196 0.000000453 30 6 0.000001366 0.000002574 0.000001141 31 6 0.000001352 0.000002376 0.000001077 32 1 0.000005585 -0.000005627 -0.000001120 33 1 0.000005840 0.000000847 0.000001249 34 1 -0.000001081 -0.000000968 -0.000000535 35 1 -0.000000022 0.000004128 0.000001461 36 1 -0.000000044 0.000003894 0.000001382 37 1 -0.000000077 0.000001029 0.000000352 38 1 -0.000000936 -0.000001821 -0.000000788 39 1 -0.000003890 -0.000005123 -0.000002439 40 1 -0.000003057 -0.000002235 -0.000001277 41 1 -0.000001783 -0.000001729 -0.000000900 42 1 0.000000138 0.000001266 0.000000476 43 1 0.000002260 0.000003804 0.000001714 44 1 0.000003462 0.000001993 0.000001245 45 1 0.000002593 0.000000025 0.000000423 46 1 -0.000004193 0.000001602 -0.000000133 47 1 -0.000004138 0.000004339 0.000000916 48 1 -0.000003457 0.000003123 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000019 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 59 DE= -2.18D-11 DEPred=-2.54D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00240 0.00264 0.00319 0.00687 Eigenvalues --- 0.00823 0.01139 0.01396 0.01601 0.01694 Eigenvalues --- 0.01831 0.01882 0.01932 0.02107 0.02125 Eigenvalues --- 0.02184 0.02192 0.02226 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02266 0.02281 0.02290 Eigenvalues --- 0.02300 0.02312 0.02318 0.02341 0.02509 Eigenvalues --- 0.02605 0.02776 0.03704 0.03944 0.04679 Eigenvalues --- 0.04784 0.04988 0.05426 0.05456 0.05600 Eigenvalues --- 0.05700 0.05891 0.05988 0.06527 0.06892 Eigenvalues --- 0.07554 0.08188 0.08439 0.09590 0.12908 Eigenvalues --- 0.15142 0.15180 0.15853 0.15896 0.15983 Eigenvalues --- 0.15996 0.16002 0.16004 0.16008 0.16020 Eigenvalues --- 0.16033 0.16076 0.16113 0.16661 0.17203 Eigenvalues --- 0.19246 0.19826 0.20783 0.22041 0.22057 Eigenvalues --- 0.22736 0.22898 0.23152 0.23782 0.23951 Eigenvalues --- 0.24444 0.24508 0.24685 0.24987 0.25015 Eigenvalues --- 0.25295 0.25617 0.25795 0.26363 0.27146 Eigenvalues --- 0.29508 0.29935 0.30476 0.31585 0.32537 Eigenvalues --- 0.33321 0.34047 0.34753 0.34965 0.35024 Eigenvalues --- 0.35086 0.35145 0.35353 0.35832 0.35937 Eigenvalues --- 0.35953 0.35993 0.36036 0.36079 0.36202 Eigenvalues --- 0.36381 0.36493 0.36571 0.36857 0.38275 Eigenvalues --- 0.39328 0.41055 0.41761 0.42487 0.42741 Eigenvalues --- 0.43059 0.43724 0.46139 0.46293 0.46676 Eigenvalues --- 0.46940 0.47333 0.47605 0.47998 0.48382 Eigenvalues --- 0.48843 0.49329 0.50300 0.52084 0.52672 Eigenvalues --- 0.53357 0.53694 0.54633 0.55638 0.60172 Eigenvalues --- 0.63540 0.67325 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.28905080D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98232694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 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0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.017430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102044 6.705066 2 9 0 -1.702564 11.028473 3.033280 3 9 0 2.318831 9.176365 -0.076741 4 8 0 1.178285 8.316393 4.488228 5 7 0 1.080212 11.285392 4.982137 6 7 0 2.363789 11.070267 5.335491 7 7 0 2.163354 13.021391 4.213841 8 7 0 -0.479515 7.325989 6.511638 9 7 0 3.574661 4.013485 12.030610 10 6 0 2.969196 12.138476 4.854021 11 6 0 0.981868 12.445088 4.312217 12 6 0 0.046746 10.313271 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257054 8.317690 4.394701 15 6 0 -1.259692 7.087762 3.486260 16 6 0 -1.426514 7.894088 5.823186 17 6 0 -2.170225 7.374758 8.071366 18 6 0 -0.876680 7.028118 7.795299 19 6 0 2.819460 4.524371 11.314609 20 6 0 0.069475 6.386036 8.712873 21 6 0 -0.207143 6.275962 10.079603 22 6 0 0.688114 5.664691 10.935351 23 6 0 1.889300 5.153236 10.433617 24 6 0 2.179053 5.260887 9.070845 25 6 0 1.273958 5.871886 8.223259 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220314 9.175153 1.993049 28 6 0 1.315266 9.632007 0.691717 29 6 0 0.419272 10.535681 0.152279 30 6 0 -0.609690 11.000313 0.959599 31 6 0 -0.701803 10.541720 2.258282 32 1 0 4.029103 12.288362 4.975996 33 1 0 0.044315 12.819368 3.936196 34 1 0 0.998555 7.859063 5.327143 35 1 0 -2.084889 8.972555 4.124023 36 1 0 -2.727219 7.231647 8.980903 37 1 0 -1.123462 6.681988 10.483719 38 1 0 0.467948 5.586133 11.989918 39 1 0 3.106861 4.864872 8.684392 40 1 0 1.491718 5.950115 7.168678 41 1 0 1.938774 8.470460 2.379785 42 1 0 0.529071 10.867689 -0.869141 43 1 0 -1.335770 11.712387 0.596535 44 1 0 -0.907777 10.831027 5.207143 45 1 0 0.197776 9.919849 6.242131 46 1 0 -0.407926 6.452238 3.720853 47 1 0 -2.174130 6.514482 3.626846 48 1 0 -1.195184 7.385558 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783236 0.000000 5 N 5.381522 3.407037 5.619112 3.011398 0.000000 6 N 6.198014 4.673024 5.734208 3.115621 1.348595 7 N 7.487638 4.506747 5.763461 4.814837 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522057 9 N 9.328763 12.570248 13.221967 9.008061 10.429951 10 C 7.361450 5.135421 5.788738 4.236683 2.076638 11 C 6.298631 3.293730 5.633380 4.137110 1.342893 12 C 3.966394 2.905167 5.892344 2.415087 1.442020 13 C 3.993403 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789480 2.437135 3.822977 15 C 3.753251 3.991308 5.464711 2.908127 5.033180 16 C 1.731539 4.205253 7.104997 2.957268 4.300230 17 C 1.712111 6.241046 9.475709 4.993803 5.949935 18 C 2.538531 6.273894 8.763291 4.101128 5.465133 19 C 8.172122 11.460038 12.314810 7.979497 9.425316 20 C 3.975685 7.546531 9.492253 4.775287 6.240486 21 C 4.688787 8.629793 10.860212 6.111157 7.261943 22 C 6.060152 9.845214 11.672929 6.988361 8.196754 23 C 6.749431 10.108655 11.262225 6.771910 8.244792 24 C 6.283862 9.207834 9.951324 5.598038 7.363399 25 C 4.971695 7.898479 8.994518 4.464888 6.312564 26 C 5.203100 2.364142 3.615168 2.348882 2.871529 27 C 6.352065 3.613875 2.343240 2.639158 3.661610 28 C 7.502472 4.066980 1.343608 4.020336 4.603980 29 C 7.739052 3.611813 2.347022 4.929685 4.932184 30 C 6.831206 2.344210 3.602362 4.780324 4.372397 31 C 5.528751 1.356124 4.054720 3.668715 3.338864 32 H 8.279863 6.181705 6.175736 4.913413 3.114795 33 H 6.212968 2.659727 5.877802 4.676260 2.126067 34 H 4.143985 4.754263 5.716675 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012909 36 H 2.442867 7.130220 10.549193 6.050931 6.849781 37 H 4.411149 8.645018 11.383963 6.626857 7.504326 38 H 6.754000 10.702876 12.724771 8.014627 9.053475 39 H 7.106637 9.646534 9.796296 5.765431 7.683558 40 H 4.914380 7.286610 7.974265 3.589195 5.780612 41 H 6.502121 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.892003 43 H 7.266500 2.557343 4.498979 5.744434 5.025217 44 H 3.697071 2.323005 6.408458 3.345426 2.051628 45 H 3.623228 3.890639 6.706697 2.570728 2.056936 46 H 4.224708 4.805286 5.410895 2.565152 5.211983 47 H 3.539165 4.577206 6.402256 3.902249 5.932043 48 H 4.648317 3.725420 4.679276 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685973 0.000000 9 N 9.802500 12.009831 7.607107 0.000000 10 C 1.318864 1.356005 6.148279 10.857509 0.000000 11 C 2.201574 1.318223 5.760059 11.721267 2.082555 12 C 2.439447 3.586973 3.289160 9.912095 3.467110 13 C 3.200923 4.418590 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463627 10.008933 5.715818 15 C 5.692944 6.888728 3.133423 10.287277 6.727851 16 C 4.969140 6.462691 1.301349 8.865830 6.186790 17 C 6.457483 8.095979 2.300788 7.744513 7.710899 18 C 5.735003 7.614983 1.376318 6.843998 7.039718 19 C 8.877288 11.092824 6.465356 1.159305 9.986802 20 C 6.213904 8.285744 2.455675 5.377983 7.509307 21 C 7.218147 9.248093 3.729224 4.819468 8.471417 22 C 7.961568 10.073533 4.867495 3.501175 9.170376 23 C 7.824787 10.033374 5.070903 2.586476 9.005090 24 C 6.909117 9.155116 4.228731 3.501991 8.105995 25 C 6.045668 8.245113 2.849339 4.821079 7.314079 26 C 3.629057 4.166224 4.411393 11.314358 4.264326 27 C 4.008854 4.540352 5.169766 11.529892 4.474934 28 C 4.973190 4.961101 6.512330 12.854694 5.132508 29 C 5.561709 5.071179 7.179930 13.913672 5.583676 30 C 5.291021 4.729125 6.659035 13.743793 5.410209 31 C 4.375664 4.264048 5.336795 12.506174 4.771135 32 H 2.094341 2.144582 6.878299 10.883368 1.077380 33 H 3.224491 2.146679 6.089705 12.471024 3.140215 34 H 3.489379 5.407941 1.967712 8.146242 4.735044 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344549 8.953419 3.340411 7.705256 8.576554 37 H 7.610661 9.502766 4.075148 5.620155 8.844015 38 H 8.829006 10.891503 5.825490 3.482319 10.005522 39 H 7.090431 9.349055 4.862103 3.484376 8.221679 40 H 5.507907 7.693185 2.492086 5.632723 6.770258 41 H 3.959271 4.911738 4.922413 10.755425 4.542901 42 H 6.473383 5.757258 8.248442 14.921773 6.350094 43 H 6.046218 5.200218 7.413643 14.632959 6.069635 44 H 3.282812 3.900793 3.764360 10.636298 4.106706 45 H 2.614780 4.194881 2.694340 8.932803 3.811814 46 H 5.622779 7.071654 2.925243 9.532082 6.709867 47 H 6.653371 7.842078 3.442715 10.484599 7.719395 48 H 5.883870 6.795912 4.133243 11.228442 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499575 2.477745 17 C 7.055150 4.644138 4.772848 3.903955 4.683443 18 C 6.702956 4.263321 4.239467 3.656739 4.326439 19 C 10.730704 8.837621 8.883707 8.882137 9.192035 20 C 7.543895 5.242753 5.251220 4.913001 5.438437 21 C 8.528459 6.307833 6.508913 6.130993 6.725998 22 C 9.482931 7.379758 7.568370 7.321351 7.829945 23 C 9.563791 7.549669 7.587101 7.508783 7.869200 24 C 8.700031 6.689605 6.544527 6.558749 6.808085 25 C 7.654317 5.489394 5.290302 5.200561 5.507895 26 C 3.286694 2.527580 1.516864 2.516092 3.004561 27 C 4.015953 3.635034 2.525562 3.555352 3.568936 28 C 4.597020 4.770495 3.793368 4.696419 4.573080 29 C 4.611662 5.105911 4.334036 5.072248 5.081584 30 C 3.982522 4.384336 3.832071 4.406300 4.702614 31 C 3.267447 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698129 4.708385 5.895268 34 H 4.697018 2.633766 1.919647 2.483457 3.013874 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920475 5.584596 5.822677 4.937015 5.689064 37 H 8.702481 6.484990 6.814036 6.306307 7.010539 38 H 10.308078 8.251568 8.534814 8.253748 8.806352 39 H 9.005064 7.135481 6.874223 7.026176 7.143430 40 H 7.113648 4.984570 4.556731 4.566849 4.735472 41 H 4.521906 3.892938 2.721754 3.781077 3.655998 42 H 5.435042 6.152905 5.413376 6.115618 6.037966 43 H 4.440111 5.042626 4.676277 5.094726 5.453756 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211859 46 H 6.180250 4.173879 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498718 2.163836 1.088398 48 H 5.817119 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520974 4.937978 3.753349 2.446846 2.417524 25 C 4.140315 3.760863 2.478966 3.709557 1.398160 26 C 3.835227 6.192125 5.723860 10.261828 6.736604 27 C 4.828745 7.189097 6.532476 10.539380 7.366115 28 C 6.072042 8.467764 7.876911 11.882609 8.742269 29 C 6.522586 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133705 7.910525 12.685548 9.047988 31 C 4.499300 6.780697 6.560071 11.429123 7.715331 32 H 7.056284 8.494498 7.725629 10.095584 8.029967 33 H 5.475623 7.186626 7.019934 11.443312 8.012805 34 H 2.475530 4.219772 3.209170 7.091235 3.807384 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157446 5.875624 4.619385 2.667692 3.397125 40 H 3.755724 4.031660 2.676576 4.580873 2.144142 41 H 4.849163 7.104824 6.271756 9.807054 6.924385 42 H 7.579833 9.970929 9.580760 13.925780 10.588269 43 H 6.473448 8.682421 8.600891 13.557678 9.809163 44 H 3.045358 4.662976 4.600177 9.537681 5.744834 45 H 2.630121 3.928233 3.453822 7.855854 4.313799 46 H 2.745225 4.783691 4.141555 8.473360 5.015233 47 H 2.699287 4.527012 4.395815 9.380735 5.560390 48 H 3.427760 5.713922 5.375400 10.150865 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054907 9.002525 7.889284 6.678361 27 C 8.708346 9.621401 9.373716 8.144683 7.051948 28 C 10.085294 11.002952 10.737482 9.490132 8.418096 29 C 10.820784 11.835263 11.697761 10.510048 9.360673 30 C 10.278911 11.387220 11.410096 10.320388 9.088986 31 C 8.922692 10.050314 10.128459 9.088319 7.828917 32 H 8.952181 9.515731 9.234415 8.341216 7.701086 33 H 8.978910 10.029559 10.217144 9.383622 8.255813 34 H 5.152261 6.030227 5.847308 4.707377 3.523097 35 H 6.801947 8.063852 8.378088 7.511906 6.140012 36 H 2.910543 4.235531 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090335 8.710375 7.424916 6.429678 42 H 11.895418 12.901260 12.738035 11.530915 10.401185 43 H 10.988953 12.147504 12.255273 11.215603 9.954349 44 H 6.706741 7.877199 8.208348 7.448703 6.200807 45 H 5.307359 6.353984 6.568897 5.799397 4.633470 46 H 6.364361 7.339654 7.212895 6.060874 4.841199 47 H 6.750111 7.894861 8.043418 7.082289 5.781804 48 H 7.781497 8.868921 8.852969 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145809 5.725049 6.274633 6.269683 33 H 3.384842 4.294077 4.722417 4.435521 3.549199 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529639 9.937890 9.111975 37 H 8.324825 9.154269 10.513482 11.134165 10.469993 38 H 10.034890 10.648217 12.030644 12.830826 12.334610 39 H 8.106732 8.179954 9.477248 10.591419 10.541765 40 H 5.850902 6.104233 7.452414 8.450290 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360028 3.612580 4.717625 5.485753 5.324492 47 H 3.996331 4.612018 5.523570 5.913408 5.448335 48 H 2.664197 3.039436 3.796023 4.215351 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728718 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378310 5.239268 0.000000 35 H 2.802890 7.007235 4.400768 3.492133 0.000000 36 H 7.762250 9.341175 8.022038 5.255950 5.199292 37 H 9.095776 9.397626 9.049927 5.699012 6.827648 38 H 10.983210 10.334254 10.833355 7.059768 8.936282 39 H 9.382292 8.349308 9.756974 4.968023 8.038923 40 H 7.071517 7.170743 7.728554 2.697877 5.585444 41 H 3.358203 5.068152 4.992433 3.153527 4.414106 42 H 3.376697 6.959466 5.209156 6.904070 5.946092 43 H 2.129267 6.949337 3.779335 6.532674 4.528910 44 H 2.970169 5.152673 2.544658 3.532856 2.452073 45 H 4.131225 4.678892 3.707843 2.392758 3.254890 46 H 4.353084 7.437940 6.386801 2.556856 3.053972 47 H 4.501039 8.581259 6.690947 3.842504 2.509436 48 H 3.199728 7.599707 5.770396 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845884 10.140874 7.356137 5.430054 42 H 10.993070 12.212223 13.901582 11.573625 9.471840 43 H 9.607850 11.095332 13.061147 11.490816 9.186486 44 H 5.523330 6.715899 8.683753 7.987714 5.781738 45 H 4.825235 5.497315 7.203550 6.322989 4.276863 46 H 5.801270 6.804494 8.360307 6.285712 3.968409 47 H 5.430116 6.938924 8.819488 7.495922 5.128501 48 H 6.718463 8.073493 9.858032 7.989877 5.623914 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373230 6.437563 6.188006 4.651097 4.329901 47 H 4.721969 6.817009 6.074854 4.767971 4.905321 48 H 3.316999 5.104611 4.705765 4.427636 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770839993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372367936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000018 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000004740 0.000001667 2 9 0.000002541 0.000003748 0.000001744 3 9 -0.000002070 -0.000001711 -0.000000923 4 8 -0.000000857 -0.000001020 -0.000000548 5 7 0.000003996 -0.000001055 0.000000240 6 7 0.000003864 -0.000003108 -0.000000432 7 7 0.000006224 -0.000002535 0.000000043 8 7 -0.000001244 0.000000961 0.000000156 9 7 -0.000003308 -0.000006713 -0.000002860 10 6 0.000005334 -0.000003972 -0.000000559 11 6 0.000005481 -0.000000702 0.000000637 12 6 0.000002678 0.000000549 0.000000598 13 6 0.000000297 0.000000677 0.000000309 14 6 -0.000000937 0.000002734 0.000000846 15 6 -0.000003351 0.000002964 0.000000468 16 6 -0.000000884 0.000002728 0.000000770 17 6 -0.000000304 0.000003258 0.000001101 18 6 -0.000001039 0.000001307 0.000000370 19 6 -0.000003174 -0.000005170 -0.000002548 20 6 -0.000001525 -0.000000372 -0.000000406 21 6 -0.000000902 -0.000000315 -0.000000211 22 6 -0.000001320 -0.000001954 -0.000000917 23 6 -0.000002441 -0.000003690 -0.000001671 24 6 -0.000003071 -0.000003774 -0.000001715 25 6 -0.000002548 -0.000002160 -0.000001152 26 6 0.000000230 0.000000851 0.000000325 27 6 -0.000000946 -0.000000484 -0.000000287 28 6 -0.000000854 -0.000000354 -0.000000306 29 6 0.000000143 0.000001164 0.000000456 30 6 0.000001323 0.000002589 0.000001164 31 6 0.000001435 0.000002401 0.000001087 32 1 0.000005595 -0.000005623 -0.000001097 33 1 0.000005872 0.000000797 0.000001200 34 1 -0.000001119 -0.000001012 -0.000000521 35 1 -0.000000015 0.000004084 0.000001458 36 1 -0.000000072 0.000003890 0.000001379 37 1 -0.000000090 0.000001018 0.000000352 38 1 -0.000000953 -0.000001821 -0.000000833 39 1 -0.000003929 -0.000005100 -0.000002443 40 1 -0.000003057 -0.000002219 -0.000001289 41 1 -0.000001788 -0.000001739 -0.000000902 42 1 0.000000136 0.000001261 0.000000460 43 1 0.000002264 0.000003795 0.000001706 44 1 0.000003448 0.000001985 0.000001274 45 1 0.000002602 0.000000027 0.000000418 46 1 -0.000004170 0.000001575 -0.000000078 47 1 -0.000004132 0.000004370 0.000000882 48 1 -0.000003446 0.000003129 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000032 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 60 DE= 4.41D-11 DEPred=-3.02D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00235 0.00265 0.00306 0.00682 Eigenvalues --- 0.00838 0.01142 0.01395 0.01610 0.01694 Eigenvalues --- 0.01833 0.01892 0.01939 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02271 0.02281 0.02290 Eigenvalues --- 0.02300 0.02313 0.02318 0.02356 0.02516 Eigenvalues --- 0.02620 0.02769 0.03703 0.03946 0.04676 Eigenvalues --- 0.04785 0.05003 0.05421 0.05452 0.05603 Eigenvalues --- 0.05699 0.05897 0.05980 0.06528 0.06908 Eigenvalues --- 0.07557 0.08210 0.08416 0.09593 0.12936 Eigenvalues --- 0.15154 0.15169 0.15838 0.15896 0.15983 Eigenvalues --- 0.15995 0.16001 0.16003 0.16008 0.16019 Eigenvalues --- 0.16032 0.16075 0.16108 0.16642 0.17207 Eigenvalues --- 0.19243 0.19838 0.20838 0.22039 0.22054 Eigenvalues --- 0.22738 0.22878 0.23140 0.23783 0.23949 Eigenvalues --- 0.24455 0.24503 0.24681 0.24986 0.25014 Eigenvalues --- 0.25300 0.25613 0.25790 0.26368 0.27152 Eigenvalues --- 0.29504 0.29921 0.30479 0.31576 0.32535 Eigenvalues --- 0.33316 0.34043 0.34759 0.34966 0.35025 Eigenvalues --- 0.35081 0.35141 0.35352 0.35832 0.35939 Eigenvalues --- 0.35954 0.35993 0.36037 0.36076 0.36201 Eigenvalues --- 0.36380 0.36494 0.36569 0.36861 0.38319 Eigenvalues --- 0.39336 0.41098 0.41767 0.42532 0.42742 Eigenvalues --- 0.43057 0.43713 0.46140 0.46304 0.46669 Eigenvalues --- 0.46979 0.47335 0.47605 0.48007 0.48386 Eigenvalues --- 0.48843 0.49313 0.50268 0.52091 0.52687 Eigenvalues --- 0.53340 0.53690 0.54624 0.55651 0.60185 Eigenvalues --- 0.63531 0.67460 1.28946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.88358110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11183943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85902 -0.00000 0.00000 0.00001 0.00001 -0.85901 D7 -2.94172 0.00000 0.00000 0.00001 0.00001 -2.94171 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 -0.00000 0.00000 -0.00000 -0.00000 0.08153 D14 -1.35375 -0.00000 0.00000 -0.00002 -0.00002 -1.35377 D15 2.79099 -0.00000 0.00000 -0.00002 -0.00002 2.79097 D16 0.74363 -0.00000 0.00000 -0.00002 -0.00002 0.74361 D17 1.70188 -0.00000 0.00000 -0.00002 -0.00002 1.70186 D18 -0.43656 -0.00000 0.00000 -0.00002 -0.00002 -0.43658 D19 -2.48392 -0.00000 0.00000 -0.00002 -0.00002 -2.48394 D20 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D28 0.01048 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.464897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102067 6.705077 2 9 0 -1.702575 11.028465 3.033263 3 9 0 2.318838 9.176357 -0.076733 4 8 0 1.178287 8.316412 4.488239 5 7 0 1.080203 11.285405 4.982139 6 7 0 2.363772 11.070289 5.335528 7 7 0 2.163360 13.021391 4.213835 8 7 0 -0.479514 7.325993 6.511641 9 7 0 3.574657 4.013448 12.030590 10 6 0 2.969188 12.138490 4.854052 11 6 0 0.981873 12.445088 4.312193 12 6 0 0.046733 10.313287 5.239719 13 6 0 0.063702 9.133621 4.237822 14 6 0 -1.257053 8.317694 4.394705 15 6 0 -1.259683 7.087762 3.486268 16 6 0 -1.426512 7.894097 5.823191 17 6 0 -2.170216 7.374779 8.071376 18 6 0 -0.876675 7.028129 7.795304 19 6 0 2.819458 4.524343 11.314594 20 6 0 0.069479 6.386038 8.712874 21 6 0 -0.207135 6.275962 10.079604 22 6 0 0.688120 5.664681 10.935347 23 6 0 1.889300 5.153218 10.433608 24 6 0 2.179050 5.260872 9.070835 25 6 0 1.273957 5.871881 8.223254 26 6 0 0.190969 9.630620 2.810351 27 6 0 1.220317 9.175154 1.993054 28 6 0 1.315269 9.631999 0.691719 29 6 0 0.419270 10.535662 0.152272 30 6 0 -0.609696 11.000294 0.959585 31 6 0 -0.701809 10.541711 2.258272 32 1 0 4.029092 12.288382 4.976051 33 1 0 0.044327 12.819357 3.936142 34 1 0 0.998555 7.859079 5.327152 35 1 0 -2.084890 8.972554 4.124022 36 1 0 -2.727208 7.231675 8.980916 37 1 0 -1.123451 6.681992 10.483725 38 1 0 0.467956 5.586120 11.989914 39 1 0 3.106853 4.864852 8.684378 40 1 0 1.491714 5.950112 7.168672 41 1 0 1.938780 8.470468 2.379798 42 1 0 0.529069 10.867662 -0.869151 43 1 0 -1.335779 11.712361 0.596514 44 1 0 -0.907789 10.831042 5.207126 45 1 0 0.197753 9.919870 6.242131 46 1 0 -0.407915 6.452243 3.720866 47 1 0 -2.174119 6.514479 3.626855 48 1 0 -1.195174 7.385555 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648610 4.215631 4.783235 0.000000 5 N 5.381506 3.407050 5.619118 3.011391 0.000000 6 N 6.197987 4.673045 5.734245 3.115624 1.348595 7 N 7.487627 4.506767 5.763457 4.814820 2.185673 8 N 2.551168 5.225255 7.393328 2.797032 4.522061 9 N 9.328763 12.570264 13.221951 9.008061 10.429972 10 C 7.361427 5.135445 5.788768 4.236677 2.076638 11 C 6.298626 3.293743 5.633361 4.137092 1.342893 12 C 3.966380 2.905168 5.892346 2.415086 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437136 3.822977 15 C 3.753260 3.991304 5.464707 2.908131 5.033180 16 C 1.731539 4.205255 7.104995 2.957266 4.300227 17 C 1.712111 6.241049 9.475704 4.993797 5.949924 18 C 2.538531 6.273901 8.763285 4.101124 5.465132 19 C 8.172122 11.460054 12.314796 7.979496 9.425336 20 C 3.975686 7.546541 9.492244 4.775284 6.240492 21 C 4.688789 8.629806 10.860204 6.111154 7.261949 22 C 6.060154 9.845229 11.672918 6.988358 8.196765 23 C 6.749431 10.108669 11.262212 6.771908 8.244808 24 C 6.283862 9.207845 9.951310 5.598039 7.363415 25 C 4.971695 7.898488 8.994506 4.464888 6.312575 26 C 5.203096 2.364142 3.615168 2.348881 2.871535 27 C 6.352063 3.613875 2.343239 2.639157 3.661614 28 C 7.502470 4.066980 1.343607 4.020335 4.603988 29 C 7.739051 3.611813 2.347022 4.929684 4.932197 30 C 6.831204 2.344210 3.602362 4.780324 4.372412 31 C 5.528748 1.356124 4.054720 3.668715 3.338877 32 H 8.279836 6.181733 6.175783 4.913410 3.114795 33 H 6.212974 2.659727 5.877756 4.676236 2.126066 34 H 4.143977 4.754265 5.716672 0.972230 3.444620 35 H 2.843829 2.358536 6.089393 3.348358 4.012912 36 H 2.442867 7.130222 10.549188 6.050924 6.849768 37 H 4.411152 8.645033 11.383957 6.626853 7.504328 38 H 6.754001 10.702893 12.724761 8.014624 9.053486 39 H 7.106636 9.646544 9.796280 5.765433 7.683578 40 H 4.914379 7.286615 7.974252 3.589197 5.780624 41 H 6.502118 4.497759 2.584041 2.246688 3.928511 42 H 8.762997 4.498326 2.586835 5.969254 5.892016 43 H 7.266499 2.557342 4.498978 5.744433 5.025233 44 H 3.697065 2.323002 6.408454 3.345426 2.051628 45 H 3.623202 3.890637 6.706702 2.570731 2.056935 46 H 4.224715 4.805284 5.410891 2.565156 5.211982 47 H 3.539179 4.577202 6.402251 3.902252 5.932043 48 H 4.648325 3.725414 4.679272 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685974 0.000000 9 N 9.802505 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148275 10.857514 0.000000 11 C 2.201574 1.318223 5.760065 11.721294 2.082555 12 C 2.439447 3.586973 3.289171 9.912121 3.467110 13 C 3.200932 4.418585 2.955140 9.963444 4.225025 14 C 4.644600 5.818652 2.463626 10.008931 5.715821 15 C 5.692953 6.888725 3.133416 10.287259 6.727856 16 C 4.969131 6.462689 1.301350 8.865829 6.186783 17 C 6.457453 8.095970 2.300788 7.744513 7.710875 18 C 5.734986 7.614980 1.376318 6.843998 7.039703 19 C 8.877291 11.092839 6.465355 1.159306 9.986805 20 C 6.213892 8.285747 2.455675 5.377982 7.509296 21 C 7.218130 9.248098 3.729225 4.819467 8.471403 22 C 7.961557 10.073542 4.867495 3.501174 9.170367 23 C 7.824786 10.033385 5.070903 2.586476 9.005089 24 C 6.909122 9.155127 4.228730 3.501991 8.105998 25 C 6.045669 8.245118 2.849337 4.821079 7.314077 26 C 3.629083 4.166224 4.411394 11.314361 4.264344 27 C 4.008885 4.540345 5.169763 11.529885 4.474955 28 C 4.973228 4.961102 6.512326 12.854686 5.132540 29 C 5.561749 5.071192 7.179928 13.913669 5.583715 30 C 5.291057 4.729145 6.659036 13.743798 5.410247 31 C 4.375692 4.264062 5.336797 12.506182 4.771163 32 H 2.094341 2.144582 6.878290 10.883362 1.077380 33 H 3.224491 2.146679 6.089717 12.471060 3.140215 34 H 3.489378 5.407930 1.967710 8.146243 4.735037 35 H 5.065455 5.869308 3.314984 10.914991 6.008312 36 H 7.344514 8.953409 3.340411 7.705258 8.576524 37 H 7.610638 9.502769 4.075150 5.620154 8.843997 38 H 8.828992 10.891514 5.825491 3.482319 10.005511 39 H 7.090445 9.349067 4.862101 3.484375 8.221688 40 H 5.507914 7.693189 2.492083 5.632723 6.770260 41 H 3.959296 4.911723 4.922407 10.755413 4.542913 42 H 6.473425 5.757274 8.248439 14.921769 6.350137 43 H 6.046254 5.200245 7.413645 14.632968 6.069676 44 H 3.282810 3.900796 3.764379 10.636333 4.106706 45 H 2.614772 4.194881 2.694350 8.932836 3.811810 46 H 5.622787 7.071646 2.925233 9.532057 6.709869 47 H 6.653377 7.842077 3.442707 10.484577 7.719399 48 H 5.883885 6.795910 4.133237 11.228423 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696273 2.529091 1.560366 0.000000 15 C 5.865805 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504107 1.499574 2.477745 17 C 7.055150 4.644133 4.772845 3.903955 4.683446 18 C 6.702962 4.263327 4.239467 3.656739 4.326435 19 C 10.730728 8.837646 8.883712 8.882135 9.192018 20 C 7.543907 5.242767 5.251223 4.913000 5.438428 21 C 8.528475 6.307847 6.508916 6.130993 6.725991 22 C 9.482952 7.379776 7.568374 7.321351 7.829935 23 C 9.563812 7.549691 7.587106 7.508781 7.869185 24 C 8.700049 6.689627 6.544532 6.558746 6.808068 25 C 7.654329 5.489412 5.290306 5.200558 5.507880 26 C 3.286684 2.527581 1.516864 2.516092 3.004559 27 C 4.015934 3.635035 2.525562 3.555352 3.568934 28 C 4.597005 4.770496 3.793368 4.696418 4.573076 29 C 4.611656 5.105913 4.334036 5.072247 5.081578 30 C 3.982524 4.384338 3.832071 4.406298 4.702608 31 C 3.267448 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120725 6.636841 7.565517 33 H 1.077257 2.824837 3.698112 4.708380 5.895253 34 H 4.697009 2.633770 1.919648 2.483456 3.013872 35 H 4.636695 2.754299 2.157624 1.089690 2.154098 36 H 7.920475 5.584589 5.822673 4.937015 5.689068 37 H 8.702497 6.485000 6.814038 6.306309 7.010536 38 H 10.308101 8.251586 8.534818 8.253748 8.806342 39 H 9.005082 7.135506 6.874228 7.026171 7.143410 40 H 7.113657 4.984589 4.556735 4.566843 4.735455 41 H 4.521883 3.892938 2.721754 3.781077 3.655998 42 H 5.435038 6.152908 5.413376 6.115616 6.037960 43 H 4.440121 5.042628 4.676277 5.094724 5.453749 44 H 2.641377 1.086391 2.182793 2.664383 4.134892 45 H 3.273565 1.087388 2.157177 2.845420 4.211856 46 H 6.180240 4.173880 2.771183 2.157545 1.088315 47 H 6.752932 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714053 3.015637 2.496411 3.708589 1.398779 22 C 5.964571 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736605 27 C 4.828743 7.189093 6.532472 10.539374 7.366110 28 C 6.072040 8.467761 7.876907 11.882601 8.742264 29 C 6.522584 8.911163 8.508713 12.903267 9.519750 30 C 5.828406 8.133704 7.910526 12.685553 9.047990 31 C 4.499300 6.780697 6.560073 11.429130 7.715335 32 H 7.056274 8.494466 7.725607 10.095576 8.029947 33 H 5.475628 7.186639 7.019950 11.443346 8.012827 34 H 2.475526 4.219765 3.209165 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719393 2.721822 4.570812 2.155593 38 H 6.851587 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755721 4.031659 2.676575 4.580872 2.144142 41 H 4.849160 7.104818 6.271749 9.807042 6.924377 42 H 7.579831 9.970927 9.580757 13.925776 10.588266 43 H 6.473448 8.682422 8.600894 13.557686 9.809167 44 H 3.045366 4.662982 4.600194 9.537714 5.744857 45 H 2.630114 3.928219 3.453825 7.855885 4.313814 46 H 2.745224 4.783693 4.141548 8.473337 5.015220 47 H 2.699288 4.527019 4.395812 9.380714 5.560380 48 H 3.427760 5.713924 5.375397 10.150848 6.475447 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015875 9.054909 9.002527 7.889284 6.678360 27 C 8.708342 9.621396 9.373711 8.144676 7.051942 28 C 10.085290 11.002947 10.737475 9.490123 8.418089 29 C 10.820784 11.835263 11.697759 10.510043 9.360668 30 C 10.278916 11.387226 11.410100 10.320389 9.088986 31 C 8.922699 10.050321 10.128465 9.088323 7.828919 32 H 8.952155 9.515710 9.234403 8.341211 7.701077 33 H 8.978941 10.029593 10.217175 9.383645 8.255831 34 H 5.152257 6.030224 5.847307 4.707378 3.523097 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267109 5.288054 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090325 8.710364 7.424905 6.429668 42 H 11.895417 12.901259 12.738032 11.530908 10.401179 43 H 10.988961 12.147513 12.255280 11.215607 9.954351 44 H 6.706767 7.877229 8.208380 7.448732 6.200833 45 H 5.307373 6.354005 6.568925 5.799428 4.633496 46 H 6.364349 7.339638 7.212875 6.060851 4.841179 47 H 6.750103 7.894848 8.043400 7.082269 5.781786 48 H 7.781490 8.868911 8.852954 7.736331 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146372 5.145841 5.725094 6.274686 6.269730 33 H 3.384812 4.294037 4.722375 4.435484 3.549172 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708933 3.937825 4.876131 4.948629 4.037523 36 H 7.235092 8.257740 9.529635 9.937888 9.111975 37 H 8.324828 9.154266 10.513480 11.134168 10.470001 38 H 10.034893 10.648213 12.030640 12.830827 12.334617 39 H 8.106732 8.179947 9.477238 10.591412 10.541764 40 H 5.850900 6.104226 7.452405 8.450283 8.274843 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897035 4.195362 5.173837 5.234491 4.261351 45 H 3.443954 4.433384 5.669107 6.124921 5.452025 46 H 3.360026 3.612577 4.717620 5.485746 5.324486 47 H 3.996329 4.612016 5.523566 5.913401 5.448328 48 H 2.664194 3.039434 3.796018 4.215343 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728752 0.000000 33 H 2.925685 4.152312 0.000000 34 H 4.416534 5.378304 5.239257 0.000000 35 H 2.802890 7.007243 4.400768 3.492131 0.000000 36 H 7.762250 9.341136 8.022053 5.255943 5.199293 37 H 9.095784 9.397594 9.049961 5.699007 6.827654 38 H 10.983219 10.334229 10.833394 7.059765 8.936286 39 H 9.382295 8.349312 9.756995 4.968026 8.038921 40 H 7.071517 7.170742 7.728564 2.697880 5.585440 41 H 3.358203 5.068175 4.992393 3.153524 4.414106 42 H 3.376697 6.959525 5.209120 6.904068 5.946091 43 H 2.129267 6.949388 3.779319 6.532674 4.528910 44 H 2.970165 5.152673 2.544665 3.532863 2.452073 45 H 4.131226 4.678885 3.707849 2.392766 3.254881 46 H 4.353080 7.437946 6.386784 2.556854 3.053972 47 H 4.501035 8.581265 6.690938 3.842502 2.509436 48 H 3.199722 7.599723 5.770374 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178069 8.845877 10.140864 7.356126 5.430044 42 H 10.993069 12.212225 13.901582 11.573617 9.471831 43 H 9.607852 11.095343 13.061159 11.490818 9.186484 44 H 5.523334 6.715923 8.683784 7.987744 5.781761 45 H 4.825218 5.497322 7.203570 6.323024 4.276890 46 H 5.801272 6.804487 8.360292 6.285686 3.968387 47 H 5.430124 6.938921 8.819477 7.495897 5.128480 48 H 6.718467 8.073491 9.858022 7.989855 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655003 6.243961 4.713560 0.000000 45 H 4.477673 7.181811 6.118638 1.767397 0.000000 46 H 3.373229 6.437556 6.188000 4.651100 4.329901 47 H 4.721968 6.817001 6.074846 4.767973 4.905317 48 H 3.316999 5.104602 4.705756 4.427634 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767690658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369218651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000025 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2391 2153. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004736 0.000001708 2 9 0.000002532 0.000003810 0.000001765 3 9 -0.000002037 -0.000001717 -0.000000955 4 8 -0.000000915 -0.000001100 -0.000000478 5 7 0.000004095 -0.000001003 0.000000234 6 7 0.000003989 -0.000003154 -0.000000520 7 7 0.000006291 -0.000002527 0.000000143 8 7 -0.000001308 0.000001028 0.000000216 9 7 -0.000003414 -0.000006613 -0.000002950 10 6 0.000005225 -0.000004005 -0.000000552 11 6 0.000005467 -0.000000637 0.000000612 12 6 0.000002605 0.000000379 0.000000598 13 6 0.000000348 0.000000736 0.000000302 14 6 -0.000000910 0.000002698 0.000000831 15 6 -0.000003305 0.000003010 0.000000591 16 6 -0.000000688 0.000002551 0.000000865 17 6 -0.000000350 0.000003204 0.000001080 18 6 -0.000001008 0.000001309 0.000000235 19 6 -0.000002839 -0.000005427 -0.000002237 20 6 -0.000001529 -0.000000397 -0.000000367 21 6 -0.000000949 -0.000000302 -0.000000320 22 6 -0.000001450 -0.000001877 -0.000000919 23 6 -0.000002520 -0.000003608 -0.000001717 24 6 -0.000003084 -0.000003750 -0.000001889 25 6 -0.000002626 -0.000002127 -0.000001178 26 6 0.000000274 0.000000894 0.000000394 27 6 -0.000000828 -0.000000564 -0.000000420 28 6 -0.000001014 -0.000000334 -0.000000183 29 6 0.000000246 0.000001193 0.000000428 30 6 0.000001409 0.000002572 0.000001066 31 6 0.000001278 0.000002431 0.000001068 32 1 0.000005582 -0.000005615 -0.000001145 33 1 0.000005803 0.000000825 0.000001237 34 1 -0.000001107 -0.000000977 -0.000000544 35 1 -0.000000074 0.000004127 0.000001437 36 1 -0.000000046 0.000003904 0.000001378 37 1 -0.000000076 0.000001033 0.000000359 38 1 -0.000000945 -0.000001823 -0.000000775 39 1 -0.000003886 -0.000005104 -0.000002439 40 1 -0.000003050 -0.000002216 -0.000001265 41 1 -0.000001808 -0.000001716 -0.000000917 42 1 0.000000128 0.000001262 0.000000491 43 1 0.000002256 0.000003803 0.000001728 44 1 0.000003405 0.000002009 0.000001231 45 1 0.000002625 0.000000027 0.000000438 46 1 -0.000004187 0.000001588 -0.000000108 47 1 -0.000004151 0.000004335 0.000000898 48 1 -0.000003441 0.000003130 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 61 DE= -3.55D-11 DEPred=-7.46D-12 R= 4.75D+00 Trust test= 4.75D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00189 0.00250 0.00265 0.00320 0.00682 Eigenvalues --- 0.00830 0.01141 0.01400 0.01612 0.01694 Eigenvalues --- 0.01837 0.01890 0.01935 0.02108 0.02125 Eigenvalues --- 0.02184 0.02192 0.02227 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02269 0.02281 0.02290 Eigenvalues --- 0.02300 0.02312 0.02317 0.02345 0.02508 Eigenvalues --- 0.02607 0.02778 0.03702 0.03954 0.04678 Eigenvalues --- 0.04793 0.04985 0.05425 0.05458 0.05603 Eigenvalues --- 0.05700 0.05896 0.05990 0.06528 0.06900 Eigenvalues --- 0.07565 0.08200 0.08442 0.09600 0.12916 Eigenvalues --- 0.15134 0.15239 0.15844 0.15897 0.15984 Eigenvalues --- 0.15996 0.16001 0.16004 0.16008 0.16020 Eigenvalues --- 0.16035 0.16077 0.16110 0.16657 0.17218 Eigenvalues --- 0.19252 0.19846 0.20855 0.22034 0.22053 Eigenvalues --- 0.22725 0.22891 0.23126 0.23780 0.23951 Eigenvalues --- 0.24445 0.24524 0.24684 0.24987 0.25015 Eigenvalues --- 0.25306 0.25600 0.25790 0.26352 0.27191 Eigenvalues --- 0.29532 0.29927 0.30495 0.31617 0.32558 Eigenvalues --- 0.33310 0.34036 0.34754 0.34967 0.35025 Eigenvalues --- 0.35086 0.35138 0.35353 0.35832 0.35940 Eigenvalues --- 0.35954 0.35993 0.36037 0.36077 0.36206 Eigenvalues --- 0.36382 0.36494 0.36566 0.36877 0.38305 Eigenvalues --- 0.39339 0.41093 0.41807 0.42532 0.42745 Eigenvalues --- 0.43063 0.43727 0.46140 0.46298 0.46682 Eigenvalues --- 0.46939 0.47332 0.47609 0.47991 0.48388 Eigenvalues --- 0.48843 0.49347 0.50295 0.52113 0.52663 Eigenvalues --- 0.53391 0.53711 0.54633 0.55665 0.60194 Eigenvalues --- 0.63544 0.67440 1.28962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.31698774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89181630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.117681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102035 6.705062 2 9 0 -1.702560 11.028479 3.033285 3 9 0 2.318823 9.176363 -0.076747 4 8 0 1.178283 8.316387 4.488224 5 7 0 1.080219 11.285387 4.982136 6 7 0 2.363798 11.070257 5.335481 7 7 0 2.163361 13.021386 4.213841 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574663 4.013500 12.030618 10 6 0 2.969204 12.138467 4.854012 11 6 0 0.981874 12.445086 4.312221 12 6 0 0.046752 10.313267 5.239724 13 6 0 0.063705 9.133609 4.237818 14 6 0 -1.257056 8.317691 4.394702 15 6 0 -1.259698 7.087764 3.486258 16 6 0 -1.426515 7.894088 5.823186 17 6 0 -2.170229 7.374748 8.071362 18 6 0 -0.876682 7.028115 7.795298 19 6 0 2.819462 4.524382 11.314615 20 6 0 0.069474 6.386036 8.712874 21 6 0 -0.207153 6.275948 10.079601 22 6 0 0.688105 5.664680 10.935350 23 6 0 1.889300 5.153243 10.433622 24 6 0 2.179062 5.260908 9.070852 25 6 0 1.273967 5.871903 8.223265 26 6 0 0.190969 9.630618 2.810351 27 6 0 1.220310 9.175150 1.993045 28 6 0 1.315261 9.632007 0.691715 29 6 0 0.419269 10.535685 0.152280 30 6 0 -0.609690 11.000318 0.959602 31 6 0 -0.701802 10.541723 2.258285 32 1 0 4.029113 12.288350 4.975981 33 1 0 0.044319 12.819370 3.936207 34 1 0 0.998555 7.859059 5.327140 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727225 7.231635 8.980898 37 1 0 -1.123480 6.681959 10.483714 38 1 0 0.467931 5.586111 11.989915 39 1 0 3.106877 4.864908 8.684403 40 1 0 1.491734 5.950144 7.168686 41 1 0 1.938769 8.470454 2.379779 42 1 0 0.529067 10.867694 -0.869140 43 1 0 -1.335768 11.712395 0.596541 44 1 0 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6.241048 9.475710 4.993806 5.949943 18 C 2.538531 6.273894 8.763293 4.101130 5.465135 19 C 8.172122 11.460034 12.314816 7.979498 9.425309 20 C 3.975685 7.546530 9.492257 4.775289 6.240485 21 C 4.688787 8.629795 10.860219 6.111164 7.261953 22 C 6.060152 9.845215 11.672936 6.988367 8.196759 23 C 6.749431 10.108652 11.262230 6.771911 8.244786 24 C 6.283863 9.207827 9.951326 5.598035 7.363382 25 C 4.971696 7.898473 8.994519 4.464884 6.312548 26 C 5.203102 2.364143 3.615168 2.348882 2.871528 27 C 6.352066 3.613875 2.343239 2.639158 3.661610 28 C 7.502473 4.066980 1.343608 4.020336 4.603979 29 C 7.739053 3.611814 2.347022 4.929685 4.932182 30 C 6.831207 2.344210 3.602362 4.780325 4.372395 31 C 5.528753 1.356124 4.054720 3.668715 3.338862 32 H 8.279876 6.181700 6.175728 4.913413 3.114795 33 H 6.212974 2.659727 5.877811 4.676265 2.126067 34 H 4.143988 4.754263 5.716676 0.972230 3.444622 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130222 10.549194 6.050935 6.849791 37 H 4.411148 8.645025 11.383972 6.626867 7.504345 38 H 6.753999 10.702879 12.724781 8.014636 9.053486 39 H 7.106638 9.646524 9.796296 5.765423 7.683532 40 H 4.914382 7.286600 7.974262 3.589183 5.780585 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892000 43 H 7.266502 2.557343 4.498979 5.744434 5.025214 44 H 3.697079 2.323005 6.408458 3.345426 2.051627 45 H 3.623240 3.890639 6.706697 2.570728 2.056937 46 H 4.224704 4.805286 5.410893 2.565149 5.211982 47 H 3.539155 4.577209 6.402256 3.902247 5.932043 48 H 4.648311 3.725420 4.679277 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685971 0.000000 9 N 9.802493 12.009821 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857502 0.000000 11 C 2.201574 1.318223 5.760056 11.721257 2.082555 12 C 2.439448 3.586973 3.289156 9.912087 3.467110 13 C 3.200921 4.418591 2.955137 9.963436 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692942 6.888728 3.133427 10.287285 6.727849 16 C 4.969143 6.462692 1.301349 8.865830 6.186792 17 C 6.457494 8.095986 2.300788 7.744513 7.710910 18 C 5.735008 7.614985 1.376318 6.843999 7.039723 19 C 8.877283 11.092815 6.465357 1.159305 9.986797 20 C 6.213907 8.285743 2.455675 5.377983 7.509309 21 C 7.218162 9.248104 3.729225 4.819468 8.471432 22 C 7.961579 10.073540 4.867495 3.501175 9.170387 23 C 7.824784 10.033368 5.070904 2.586476 9.005087 24 C 6.909100 9.155098 4.228731 3.501991 8.105978 25 C 6.045652 8.245096 2.849339 4.821079 7.314063 26 C 3.629053 4.166224 4.411393 11.314359 4.264322 27 C 4.008849 4.540354 5.169767 11.529895 4.474931 28 C 4.973184 4.961102 6.512331 12.854698 5.132503 29 C 5.561702 5.071178 7.179931 13.913674 5.583669 30 C 5.291014 4.729122 6.659035 13.743792 5.410202 31 C 4.375658 4.264046 5.336794 12.506172 4.771129 32 H 2.094341 2.144582 6.878298 10.883362 1.077380 33 H 3.224491 2.146678 6.089702 12.471013 3.140215 34 H 3.489377 5.407942 1.967713 8.146243 4.735044 35 H 5.065449 5.869301 3.314983 10.914990 6.008304 36 H 7.344563 8.953429 3.340411 7.705256 8.576567 37 H 7.610688 9.502787 4.075150 5.620154 8.844042 38 H 8.829024 10.891517 5.825491 3.482319 10.005541 39 H 7.090402 9.349026 4.862102 3.484376 8.221649 40 H 5.507876 7.693157 2.492085 5.632723 6.770227 41 H 3.959267 4.911741 4.922414 10.755430 4.542900 42 H 6.473375 5.757256 8.248443 14.921776 6.350087 43 H 6.046212 5.200213 7.413643 14.632957 6.069628 44 H 3.282812 3.900793 3.764355 10.636287 4.106706 45 H 2.614781 4.194880 2.694335 8.932792 3.811815 46 H 5.622776 7.071653 2.925249 9.532093 6.709865 47 H 6.653369 7.842079 3.442717 10.484607 7.719394 48 H 5.883869 6.795914 4.133247 11.228452 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366092 2.891950 2.504109 1.499575 2.477745 17 C 7.055156 4.644144 4.772851 3.903954 4.683440 18 C 6.702957 4.263322 4.239468 3.656739 4.326440 19 C 10.730695 8.837614 8.883705 8.882139 9.192042 20 C 7.543893 5.242751 5.251220 4.913002 5.438440 21 C 8.528466 6.307838 6.508918 6.130994 6.725999 22 C 9.482935 7.379760 7.568374 7.321352 7.829948 23 C 9.563783 7.549663 7.587100 7.508784 7.869207 24 C 8.700014 6.689590 6.544521 6.558750 6.808095 25 C 7.654301 5.489379 5.290297 5.200562 5.507904 26 C 3.286696 2.527580 1.516864 2.516092 3.004561 27 C 4.015956 3.635034 2.525563 3.555352 3.568936 28 C 4.597023 4.770494 3.793368 4.696419 4.573080 29 C 4.611664 5.105911 4.334036 5.072249 5.081584 30 C 3.982522 4.384335 3.832071 4.406300 4.702614 31 C 3.267447 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077257 2.824838 3.698132 4.708387 5.895271 34 H 4.697019 2.633763 1.919647 2.483458 3.013875 35 H 4.636690 2.754301 2.157624 1.089691 2.154098 36 H 7.920482 5.584603 5.822680 4.937015 5.689060 37 H 8.702498 6.485004 6.814045 6.306309 7.010536 38 H 10.308088 8.251575 8.534820 8.253749 8.806353 39 H 9.005038 7.135461 6.874214 7.026176 7.143443 40 H 7.113623 4.984547 4.556720 4.566849 4.735486 41 H 4.521910 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152905 5.413376 6.115618 6.037967 43 H 4.440110 5.042625 4.676277 5.094727 5.453757 44 H 2.641371 1.086391 2.182793 2.664379 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211860 46 H 6.180250 4.173878 2.771180 2.157545 1.088315 47 H 6.752937 4.686625 3.498717 2.163836 1.088398 48 H 5.817121 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964570 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723862 10.261828 6.736605 27 C 4.828746 7.189099 6.532478 10.539383 7.366117 28 C 6.072042 8.467766 7.876913 11.882612 8.742272 29 C 6.522587 8.911167 8.508717 12.903272 9.519754 30 C 5.828407 8.133706 7.910526 12.685548 9.047988 31 C 4.499301 6.780699 6.560072 11.429121 7.715331 32 H 7.056286 8.494511 7.725636 10.095580 8.029970 33 H 5.475623 7.186629 7.019933 11.443301 8.012800 34 H 2.475531 4.219776 3.209172 7.091237 3.807386 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719390 2.721822 4.570812 2.155593 38 H 6.851586 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676576 4.580872 2.144142 41 H 4.849164 7.104826 6.271758 9.807059 6.924389 42 H 7.579833 9.970930 9.580761 13.925782 10.588271 43 H 6.473448 8.682423 8.600892 13.557676 9.809163 44 H 3.045358 4.662980 4.600176 9.537671 5.744829 45 H 2.630123 3.928242 3.453824 7.855844 4.313795 46 H 2.745226 4.783691 4.141559 8.473371 5.015240 47 H 2.699286 4.527006 4.395814 9.380741 5.560391 48 H 3.427759 5.713919 5.375402 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002525 7.889280 6.678357 27 C 8.708353 9.621407 9.373719 8.144682 7.051947 28 C 10.085300 11.002958 10.737486 9.490132 8.418096 29 C 10.820789 11.835268 11.697763 10.510046 9.360671 30 C 10.278915 11.387224 11.410096 10.320385 9.088982 31 C 8.922696 10.050316 10.128458 9.088314 7.828912 32 H 8.952199 9.515746 9.234414 8.341199 7.701070 33 H 8.978914 10.029559 10.217135 9.383605 8.255797 34 H 5.152267 6.030233 5.847309 4.707374 3.523092 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288053 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090343 8.710380 7.424917 6.429678 42 H 11.895423 12.901265 12.738038 11.530914 10.401184 43 H 10.988956 12.147506 12.255272 11.215599 9.954345 44 H 6.706743 7.877198 8.208340 7.448688 6.200793 45 H 5.307365 6.353986 6.568889 5.799379 4.633452 46 H 6.364365 7.339660 7.212905 6.060888 4.841212 47 H 6.750107 7.894860 8.043424 7.082300 5.781814 48 H 7.781499 8.868925 8.852977 7.736359 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146342 5.145804 5.725041 6.274624 6.269674 33 H 3.384848 4.294086 4.722426 4.435529 3.549205 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037524 36 H 7.235097 8.257746 9.529640 9.937891 9.111977 37 H 8.324834 9.154278 10.513491 11.134173 10.470001 38 H 10.034896 10.648225 12.030652 12.830833 12.334615 39 H 8.106725 8.179951 9.477246 10.591415 10.541759 40 H 5.850894 6.104227 7.452410 8.450285 8.274839 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612577 4.717622 5.485751 5.324491 47 H 3.996332 4.612018 5.523571 5.913410 5.448338 48 H 2.664198 3.039437 3.796025 4.215352 3.950264 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925713 4.152312 0.000000 34 H 4.416534 5.378310 5.239270 0.000000 35 H 2.802890 7.007233 4.400768 3.492133 0.000000 36 H 7.762252 9.341190 8.022041 5.255954 5.199291 37 H 9.095783 9.397657 9.049939 5.699022 6.827649 38 H 10.983215 10.334278 10.833360 7.059776 8.936282 39 H 9.382285 8.349276 9.756951 4.968015 8.038922 40 H 7.071509 7.170712 7.728531 2.697865 5.585443 41 H 3.358203 5.068149 4.992442 3.153528 4.414105 42 H 3.376697 6.959456 5.209164 6.904070 5.946091 43 H 2.129267 6.949328 3.779339 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532854 2.452072 45 H 4.131225 4.678893 3.707842 2.392755 3.254891 46 H 4.353082 7.437937 6.386804 2.556858 3.053972 47 H 4.501042 8.581257 6.690950 3.842504 2.509437 48 H 3.199729 7.599705 5.770401 3.655822 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178077 8.845894 10.140883 7.356135 5.430049 42 H 10.993072 12.212231 13.901589 11.573622 9.471836 43 H 9.607852 11.095339 13.061151 11.490809 9.186479 44 H 5.523335 6.715909 8.683756 7.987694 5.781717 45 H 4.825245 5.497332 7.203557 6.322965 4.276836 46 H 5.801269 6.804495 8.360311 6.285729 3.968428 47 H 5.430108 6.938915 8.819484 7.495937 5.128518 48 H 6.718459 8.073492 9.858034 7.989890 5.623927 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118637 1.767398 0.000000 46 H 3.373227 6.437561 6.188005 4.651096 4.329901 47 H 4.721968 6.817011 6.074857 4.767971 4.905321 48 H 3.317000 5.104612 4.705766 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770167509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371695465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000024 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2038 1010. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000004724 0.000001685 2 9 0.000002549 0.000003716 0.000001743 3 9 -0.000002100 -0.000001702 -0.000000891 4 8 -0.000000845 -0.000001001 -0.000000554 5 7 0.000003913 -0.000001191 0.000000303 6 7 0.000003838 -0.000003089 -0.000000482 7 7 0.000006356 -0.000002585 0.000000017 8 7 -0.000001195 0.000000963 0.000000153 9 7 -0.000003312 -0.000006721 -0.000002867 10 6 0.000005305 -0.000003862 -0.000000600 11 6 0.000005526 -0.000000633 0.000000710 12 6 0.000002664 0.000000624 0.000000588 13 6 0.000000301 0.000000714 0.000000352 14 6 -0.000000962 0.000002728 0.000000811 15 6 -0.000003314 0.000002921 0.000000437 16 6 -0.000000904 0.000002762 0.000000749 17 6 -0.000000284 0.000003279 0.000001153 18 6 -0.000001067 0.000001314 0.000000312 19 6 -0.000003086 -0.000005220 -0.000002459 20 6 -0.000001514 -0.000000378 -0.000000400 21 6 -0.000000923 -0.000000293 -0.000000226 22 6 -0.000001386 -0.000001915 -0.000000850 23 6 -0.000002467 -0.000003676 -0.000001679 24 6 -0.000003053 -0.000003770 -0.000001821 25 6 -0.000002586 -0.000002137 -0.000001173 26 6 0.000000164 0.000000844 0.000000323 27 6 -0.000000968 -0.000000460 -0.000000288 28 6 -0.000000803 -0.000000340 -0.000000402 29 6 0.000000097 0.000001146 0.000000510 30 6 0.000001345 0.000002575 0.000001165 31 6 0.000001482 0.000002395 0.000001074 32 1 0.000005566 -0.000005640 -0.000001085 33 1 0.000005832 0.000000784 0.000001177 34 1 -0.000001104 -0.000001036 -0.000000511 35 1 -0.000000016 0.000004076 0.000001469 36 1 -0.000000076 0.000003874 0.000001362 37 1 -0.000000077 0.000001017 0.000000349 38 1 -0.000000946 -0.000001825 -0.000000826 39 1 -0.000003910 -0.000005121 -0.000002442 40 1 -0.000003067 -0.000002232 -0.000001279 41 1 -0.000001767 -0.000001770 -0.000000879 42 1 0.000000140 0.000001263 0.000000465 43 1 0.000002268 0.000003799 0.000001707 44 1 0.000003503 0.000001958 0.000001296 45 1 0.000002593 0.000000028 0.000000415 46 1 -0.000004201 0.000001579 -0.000000080 47 1 -0.000004142 0.000004379 0.000000878 48 1 -0.000003445 0.000003133 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006721 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000036 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 62 DE= -7.28D-12 DEPred=-1.12D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00210 0.00237 0.00263 0.00302 0.00684 Eigenvalues --- 0.00839 0.01142 0.01399 0.01615 0.01694 Eigenvalues --- 0.01833 0.01891 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02271 0.02281 0.02290 Eigenvalues --- 0.02300 0.02313 0.02318 0.02356 0.02517 Eigenvalues --- 0.02623 0.02771 0.03702 0.03953 0.04677 Eigenvalues --- 0.04785 0.05001 0.05422 0.05456 0.05603 Eigenvalues --- 0.05699 0.05915 0.05982 0.06529 0.06915 Eigenvalues --- 0.07562 0.08217 0.08419 0.09598 0.12932 Eigenvalues --- 0.15156 0.15175 0.15838 0.15897 0.15984 Eigenvalues --- 0.15995 0.16002 0.16003 0.16008 0.16020 Eigenvalues --- 0.16032 0.16077 0.16109 0.16647 0.17212 Eigenvalues --- 0.19253 0.19862 0.20833 0.22044 0.22067 Eigenvalues --- 0.22741 0.22878 0.23148 0.23786 0.23950 Eigenvalues --- 0.24462 0.24506 0.24683 0.24987 0.25015 Eigenvalues --- 0.25314 0.25607 0.25791 0.26379 0.27159 Eigenvalues --- 0.29511 0.29923 0.30491 0.31595 0.32557 Eigenvalues --- 0.33320 0.34044 0.34762 0.34966 0.35025 Eigenvalues --- 0.35082 0.35141 0.35353 0.35832 0.35939 Eigenvalues --- 0.35954 0.35993 0.36036 0.36076 0.36203 Eigenvalues --- 0.36381 0.36493 0.36572 0.36876 0.38339 Eigenvalues --- 0.39339 0.41112 0.41771 0.42496 0.42748 Eigenvalues --- 0.43060 0.43721 0.46141 0.46295 0.46661 Eigenvalues --- 0.46928 0.47330 0.47607 0.47993 0.48380 Eigenvalues --- 0.48842 0.49332 0.50269 0.52112 0.52693 Eigenvalues --- 0.53347 0.53692 0.54631 0.55663 0.60188 Eigenvalues --- 0.63537 0.67478 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.48048954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09608608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 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0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 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0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.703057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102064 6.705075 2 9 0 -1.702573 11.028466 3.033266 3 9 0 2.318839 9.176360 -0.076734 4 8 0 1.178287 8.316409 4.488237 5 7 0 1.080203 11.285403 4.982139 6 7 0 2.363774 11.070286 5.335520 7 7 0 2.163356 13.021392 4.213836 8 7 0 -0.479514 7.325991 6.511640 9 7 0 3.574657 4.013453 12.030594 10 6 0 2.969188 12.138489 4.854046 11 6 0 0.981870 12.445089 4.312198 12 6 0 0.046735 10.313284 5.239720 13 6 0 0.063702 9.133619 4.237822 14 6 0 -1.257053 8.317692 4.394704 15 6 0 -1.259683 7.087761 3.486266 16 6 0 -1.426512 7.894095 5.823190 17 6 0 -2.170217 7.374776 8.071374 18 6 0 -0.876676 7.028127 7.795303 19 6 0 2.819458 4.524346 11.314597 20 6 0 0.069479 6.386038 8.712874 21 6 0 -0.207134 6.275966 10.079605 22 6 0 0.688121 5.664687 10.935348 23 6 0 1.889299 5.153221 10.433609 24 6 0 2.179048 5.260870 9.070836 25 6 0 1.273955 5.871877 8.223254 26 6 0 0.190969 9.630619 2.810352 27 6 0 1.220317 9.175155 1.993054 28 6 0 1.315269 9.632001 0.691720 29 6 0 0.419271 10.535666 0.152274 30 6 0 -0.609694 11.000298 0.959588 31 6 0 -0.701808 10.541713 2.258274 32 1 0 4.029092 12.288380 4.976039 33 1 0 0.044322 12.819359 3.936153 34 1 0 0.998556 7.859077 5.327151 35 1 0 -2.084890 8.972553 4.124022 36 1 0 -2.727209 7.231671 8.980914 37 1 0 -1.123448 6.682000 10.483725 38 1 0 0.467958 5.586130 11.989916 39 1 0 3.106850 4.864846 8.684379 40 1 0 1.491711 5.950104 7.168672 41 1 0 1.938780 8.470468 2.379796 42 1 0 0.529071 10.867668 -0.869149 43 1 0 -1.335777 11.712365 0.596518 44 1 0 -0.907788 10.831039 5.207130 45 1 0 0.197757 9.919866 6.242131 46 1 0 -0.407916 6.452242 3.720863 47 1 0 -2.174120 6.514479 3.626852 48 1 0 -1.195174 7.385555 2.441267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381507 3.407047 5.619117 3.011392 0.000000 6 N 6.197991 4.673040 5.734237 3.115623 1.348595 7 N 7.487627 4.506763 5.763457 4.814823 2.185674 8 N 2.551168 5.225254 7.393329 2.797032 4.522061 9 N 9.328763 12.570261 13.221954 9.008061 10.429970 10 C 7.361430 5.135440 5.788761 4.236678 2.076638 11 C 6.298625 3.293740 5.633364 4.137096 1.342893 12 C 3.966381 2.905168 5.892345 2.415087 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437136 3.822977 15 C 3.753260 3.991305 5.464708 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957267 4.300228 17 C 1.712111 6.241047 9.475705 4.993798 5.949925 18 C 2.538531 6.273899 8.763286 4.101125 5.465132 19 C 8.172122 11.460051 12.314798 7.979496 9.425334 20 C 3.975685 7.546539 9.492245 4.775285 6.240491 21 C 4.688788 8.629801 10.860204 6.111153 7.261945 22 C 6.060153 9.845225 11.672919 6.988357 8.196761 23 C 6.749431 10.108666 11.262214 6.771909 8.244806 24 C 6.283862 9.207844 9.951313 5.598040 7.363417 25 C 4.971695 7.898488 8.994509 4.464890 6.312578 26 C 5.203096 2.364142 3.615168 2.348881 2.871534 27 C 6.352063 3.613875 2.343239 2.639157 3.661613 28 C 7.502470 4.066980 1.343607 4.020335 4.603986 29 C 7.739050 3.611813 2.347022 4.929684 4.932194 30 C 6.831204 2.344210 3.602362 4.780324 4.372408 31 C 5.528748 1.356124 4.054720 3.668715 3.338874 32 H 8.279840 6.181727 6.175772 4.913410 3.114795 33 H 6.212971 2.659727 5.877765 4.676241 2.126066 34 H 4.143979 4.754265 5.716673 0.972230 3.444621 35 H 2.843829 2.358536 6.089393 3.348358 4.012911 36 H 2.442867 7.130220 10.549189 6.050925 6.849769 37 H 4.411151 8.645027 11.383956 6.626851 7.504322 38 H 6.754001 10.702888 12.724762 8.014623 9.053480 39 H 7.106636 9.646545 9.796285 5.765435 7.683581 40 H 4.914379 7.286617 7.974257 3.589201 5.780630 41 H 6.502118 4.497759 2.584041 2.246688 3.928511 42 H 8.762997 4.498326 2.586834 5.969254 5.892013 43 H 7.266499 2.557342 4.498978 5.744433 5.025230 44 H 3.697065 2.323003 6.408455 3.345426 2.051628 45 H 3.623206 3.890638 6.706701 2.570731 2.056935 46 H 4.224714 4.805284 5.410892 2.565155 5.211983 47 H 3.539178 4.577202 6.402252 3.902251 5.932043 48 H 4.648325 3.725415 4.679273 3.269540 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685975 0.000000 9 N 9.802507 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148276 10.857516 0.000000 11 C 2.201574 1.318223 5.760064 11.721291 2.082555 12 C 2.439447 3.586973 3.289169 9.912117 3.467110 13 C 3.200930 4.418586 2.955140 9.963443 4.225024 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692951 6.888725 3.133417 10.287262 6.727854 16 C 4.969133 6.462689 1.301350 8.865830 6.186785 17 C 6.457458 8.095970 2.300788 7.744513 7.710878 18 C 5.734989 7.614981 1.376318 6.843998 7.039706 19 C 8.877293 11.092838 6.465356 1.159306 9.986807 20 C 6.213895 8.285747 2.455674 5.377982 7.509299 21 C 7.218131 9.248094 3.729225 4.819468 8.471403 22 C 7.961557 10.073538 4.867494 3.501175 9.170367 23 C 7.824788 10.033385 5.070903 2.586476 9.005091 24 C 6.909126 9.155130 4.228730 3.501991 8.106004 25 C 6.045674 8.245123 2.849338 4.821079 7.314084 26 C 3.629077 4.166224 4.411393 11.314361 4.264340 27 C 4.008878 4.540346 5.169763 11.529887 4.474950 28 C 4.973220 4.961101 6.512327 12.854687 5.132532 29 C 5.561740 5.071188 7.179928 13.913670 5.583706 30 C 5.291049 4.729140 6.659035 13.743797 5.410238 31 C 4.375686 4.264059 5.336797 12.506181 4.771156 32 H 2.094341 2.144582 6.878292 10.883367 1.077380 33 H 3.224491 2.146679 6.089715 12.471055 3.140215 34 H 3.489378 5.407933 1.967710 8.146243 4.735039 35 H 5.065454 5.869307 3.314984 10.914991 6.008310 36 H 7.344520 8.953409 3.340411 7.705257 8.576529 37 H 7.610636 9.502762 4.075149 5.620155 8.843994 38 H 8.828991 10.891507 5.825490 3.482319 10.005509 39 H 7.090451 9.349073 4.862102 3.484375 8.221696 40 H 5.507922 7.693197 2.492084 5.632723 6.770269 41 H 3.959291 4.911726 4.922408 10.755415 4.542910 42 H 6.473416 5.757269 8.248439 14.921770 6.350127 43 H 6.046246 5.200238 7.413645 14.632966 6.069666 44 H 3.282810 3.900796 3.764376 10.636327 4.106706 45 H 2.614774 4.194881 2.694349 8.932831 3.811811 46 H 5.622786 7.071648 2.925235 9.532061 6.709869 47 H 6.653376 7.842077 3.442708 10.484581 7.719398 48 H 5.883881 6.795909 4.133238 11.228426 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504107 1.499574 2.477745 17 C 7.055149 4.644132 4.772845 3.903955 4.683446 18 C 6.702961 4.263326 4.239467 3.656738 4.326436 19 C 10.730726 8.837642 8.883711 8.882135 9.192021 20 C 7.543905 5.242764 5.251222 4.913000 5.438430 21 C 8.528469 6.307841 6.508914 6.130993 6.725993 22 C 9.482946 7.379771 7.568372 7.321350 7.829937 23 C 9.563809 7.549688 7.587105 7.508781 7.869188 24 C 8.700050 6.689626 6.544532 6.558747 6.808070 25 C 7.654331 5.489412 5.290307 5.200559 5.507881 26 C 3.286686 2.527580 1.516864 2.516092 3.004560 27 C 4.015938 3.635034 2.525562 3.555352 3.568935 28 C 4.597008 4.770496 3.793368 4.696418 4.573076 29 C 4.611657 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406299 4.702609 31 C 3.267448 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120723 6.636840 7.565515 33 H 1.077258 2.824838 3.698116 4.708381 5.895256 34 H 4.697011 2.633769 1.919648 2.483456 3.013872 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920473 5.584589 5.822673 4.937015 5.689068 37 H 8.702488 6.484993 6.814035 6.306308 7.010537 38 H 10.308093 8.251579 8.534816 8.253748 8.806345 39 H 9.005086 7.135506 6.874230 7.026173 7.143412 40 H 7.113663 4.984591 4.556738 4.566845 4.735456 41 H 4.521887 3.892938 2.721754 3.781077 3.655998 42 H 5.435038 6.152907 5.413376 6.115616 6.037961 43 H 4.440118 5.042628 4.676277 5.094725 5.453750 44 H 2.641376 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180242 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817111 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723859 10.261830 6.736604 27 C 4.828743 7.189093 6.532473 10.539375 7.366111 28 C 6.072040 8.467761 7.876908 11.882602 8.742265 29 C 6.522585 8.911163 8.508713 12.903268 9.519751 30 C 5.828406 8.133704 7.910526 12.685552 9.047989 31 C 4.499300 6.780696 6.560072 11.429129 7.715334 32 H 7.056276 8.494471 7.725612 10.095581 8.029952 33 H 5.475627 7.186635 7.019946 11.443341 8.012822 34 H 2.475527 4.219766 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807045 6.924378 42 H 7.579831 9.970927 9.580757 13.925776 10.588267 43 H 6.473447 8.682422 8.600893 13.557684 9.809166 44 H 3.045364 4.662979 4.600190 9.537709 5.744852 45 H 2.630116 3.928220 3.453824 7.855880 4.313811 46 H 2.745225 4.783693 4.141550 8.473341 5.015222 47 H 2.699288 4.527019 4.395813 9.380717 5.560382 48 H 3.427760 5.713925 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889286 6.678362 27 C 8.708342 9.621396 9.373712 8.144679 7.051945 28 C 10.085290 11.002947 10.737476 9.490126 8.418091 29 C 10.820782 11.835262 11.697759 10.510045 9.360670 30 C 10.278914 11.387224 11.410099 10.320390 9.088987 31 C 8.922696 10.050318 10.128464 9.088324 7.828920 32 H 8.952157 9.515712 9.234408 8.341219 7.701085 33 H 8.978932 10.029584 10.217170 9.383644 8.255831 34 H 5.152256 6.030224 5.847307 4.707379 3.523099 35 H 6.801949 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090326 8.710366 7.424908 6.429671 42 H 11.895416 12.901258 12.738032 11.530911 10.401181 43 H 10.988958 12.147510 12.255279 11.215607 9.954352 44 H 6.706759 7.877221 8.208374 7.448729 6.200831 45 H 5.307367 6.353998 6.568920 5.799425 4.633494 46 H 6.364352 7.339641 7.212878 6.060854 4.841181 47 H 6.750106 7.894852 8.043404 7.082271 5.781788 48 H 7.781492 8.868913 8.852956 7.736333 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146366 5.145833 5.725084 6.274674 6.269719 33 H 3.384818 4.294045 4.722383 4.435491 3.549177 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235092 8.257741 9.529636 9.937888 9.111975 37 H 8.324825 9.154264 10.513478 11.134164 10.469996 38 H 10.034890 10.648211 12.030638 12.830825 12.334614 39 H 8.106734 8.179951 9.477242 10.591416 10.541767 40 H 5.850904 6.104230 7.452409 8.450287 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443954 4.433383 5.669106 6.124920 5.452024 46 H 3.360027 3.612578 4.717621 5.485748 5.324488 47 H 3.996329 4.612016 5.523566 5.913402 5.448329 48 H 2.664194 3.039434 3.796019 4.215344 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728744 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378305 5.239259 0.000000 35 H 2.802890 7.007241 4.400768 3.492132 0.000000 36 H 7.762249 9.341142 8.022048 5.255944 5.199293 37 H 9.095779 9.397594 9.049948 5.699006 6.827652 38 H 10.983215 10.334230 10.833383 7.059764 8.936285 39 H 9.382297 8.349321 9.756997 4.968028 8.038922 40 H 7.071520 7.170752 7.728569 2.697884 5.585442 41 H 3.358203 5.068169 4.992401 3.153525 4.414106 42 H 3.376697 6.959511 5.209127 6.904069 5.946091 43 H 2.129267 6.949376 3.779322 6.532674 4.528910 44 H 2.970166 5.152673 2.544664 3.532861 2.452073 45 H 4.131226 4.678887 3.707848 2.392764 3.254883 46 H 4.353081 7.437945 6.386787 2.556854 3.053973 47 H 4.501035 8.581264 6.690939 3.842503 2.509436 48 H 3.199723 7.599719 5.770378 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178070 8.845876 10.140864 7.356130 5.430049 42 H 10.993069 12.212222 13.901580 11.573621 9.471835 43 H 9.607851 11.095338 13.061154 11.490820 9.186487 44 H 5.523331 6.715913 8.683775 7.987742 5.781761 45 H 4.825220 5.497315 7.203563 6.323023 4.276892 46 H 5.801272 6.804489 8.360295 6.285689 3.968388 47 H 5.430124 6.938925 8.819481 7.495899 5.128481 48 H 6.718467 8.073492 9.858025 7.989858 5.623898 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373230 6.437557 6.188001 4.651099 4.329902 47 H 4.721969 6.817002 6.074847 4.767972 4.905318 48 H 3.316999 5.104604 4.705757 4.427634 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768657871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370185841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000017 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1661. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000004719 0.000001678 2 9 0.000002554 0.000003805 0.000001751 3 9 -0.000002057 -0.000001712 -0.000000951 4 8 -0.000000901 -0.000001066 -0.000000487 5 7 0.000004287 -0.000000922 0.000000250 6 7 0.000003906 -0.000003142 -0.000000570 7 7 0.000006220 -0.000002412 0.000000114 8 7 -0.000001329 0.000001049 0.000000176 9 7 -0.000003464 -0.000006576 -0.000002992 10 6 0.000005264 -0.000004181 -0.000000482 11 6 0.000005312 -0.000000745 0.000000612 12 6 0.000002633 0.000000455 0.000000600 13 6 0.000000297 0.000000668 0.000000278 14 6 -0.000000894 0.000002738 0.000000867 15 6 -0.000003319 0.000003003 0.000000577 16 6 -0.000000723 0.000002580 0.000000857 17 6 -0.000000380 0.000003208 0.000001083 18 6 -0.000000960 0.000001295 0.000000274 19 6 -0.000002635 -0.000005557 -0.000002056 20 6 -0.000001522 -0.000000411 -0.000000342 21 6 -0.000000967 -0.000000287 -0.000000357 22 6 -0.000001601 -0.000001832 -0.000000879 23 6 -0.000002565 -0.000003575 -0.000001816 24 6 -0.000003046 -0.000003724 -0.000002009 25 6 -0.000002650 -0.000002106 -0.000001173 26 6 0.000000361 0.000000846 0.000000351 27 6 -0.000000865 -0.000000549 -0.000000389 28 6 -0.000000949 -0.000000394 -0.000000154 29 6 0.000000250 0.000001189 0.000000403 30 6 0.000001355 0.000002617 0.000001070 31 6 0.000001244 0.000002445 0.000001122 32 1 0.000005624 -0.000005606 -0.000001149 33 1 0.000005835 0.000000850 0.000001252 34 1 -0.000001120 -0.000000982 -0.000000541 35 1 -0.000000054 0.000004108 0.000001438 36 1 -0.000000063 0.000003899 0.000001393 37 1 -0.000000069 0.000000999 0.000000359 38 1 -0.000000940 -0.000001848 -0.000000745 39 1 -0.000003864 -0.000005100 -0.000002423 40 1 -0.000003035 -0.000002209 -0.000001261 41 1 -0.000001835 -0.000001700 -0.000000930 42 1 0.000000131 0.000001273 0.000000466 43 1 0.000002260 0.000003810 0.000001722 44 1 0.000003409 0.000001997 0.000001237 45 1 0.000002619 0.000000025 0.000000429 46 1 -0.000004181 0.000001587 -0.000000104 47 1 -0.000004147 0.000004341 0.000000896 48 1 -0.000003444 0.000003128 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000060 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 63 DE= 4.59D-11 DEPred=-9.70D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00152 0.00268 0.00285 0.00326 0.00688 Eigenvalues --- 0.00829 0.01146 0.01393 0.01597 0.01695 Eigenvalues --- 0.01836 0.01888 0.01937 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02291 Eigenvalues --- 0.02301 0.02311 0.02317 0.02340 0.02506 Eigenvalues --- 0.02605 0.02782 0.03700 0.03973 0.04676 Eigenvalues --- 0.04828 0.04976 0.05427 0.05461 0.05604 Eigenvalues --- 0.05700 0.05898 0.06002 0.06530 0.06909 Eigenvalues --- 0.07543 0.08198 0.08448 0.09606 0.12890 Eigenvalues --- 0.15118 0.15256 0.15844 0.15897 0.15984 Eigenvalues --- 0.15996 0.16002 0.16003 0.16008 0.16022 Eigenvalues --- 0.16035 0.16078 0.16111 0.16663 0.17222 Eigenvalues --- 0.19259 0.19825 0.21019 0.22033 0.22055 Eigenvalues --- 0.22704 0.22895 0.23125 0.23784 0.23952 Eigenvalues --- 0.24454 0.24532 0.24686 0.24990 0.25018 Eigenvalues --- 0.25322 0.25600 0.25791 0.26373 0.27200 Eigenvalues --- 0.29537 0.29930 0.30494 0.31644 0.32618 Eigenvalues --- 0.33325 0.34041 0.34760 0.34968 0.35028 Eigenvalues --- 0.35090 0.35144 0.35355 0.35831 0.35942 Eigenvalues --- 0.35955 0.35993 0.36036 0.36078 0.36214 Eigenvalues --- 0.36381 0.36494 0.36567 0.36902 0.38290 Eigenvalues --- 0.39337 0.41193 0.41704 0.42386 0.42757 Eigenvalues --- 0.43072 0.43731 0.46140 0.46288 0.46687 Eigenvalues --- 0.46954 0.47334 0.47617 0.47986 0.48381 Eigenvalues --- 0.48842 0.49396 0.50296 0.52118 0.52694 Eigenvalues --- 0.53401 0.53718 0.54642 0.55657 0.60189 Eigenvalues --- 0.63561 0.67452 1.28954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.43074958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33661 0.66339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 0.00000 -0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 0.00000 1.91449 A27 1.94157 -0.00000 -0.00000 0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 -0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 0.00000 2.09011 A55 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0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A75 2.06285 -0.00000 -0.00000 0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 -0.00000 0.00000 -0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D2 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 -0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 -0.00000 0.00000 -0.00000 -3.12019 D5 1.23638 0.00000 -0.00001 0.00000 -0.00001 1.23637 D6 -0.85902 -0.00000 -0.00001 0.00000 -0.00001 -0.85902 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.203365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102046 6.705068 2 9 0 -1.702564 11.028475 3.033278 3 9 0 2.318827 9.176358 -0.076742 4 8 0 1.178284 8.316396 4.488230 5 7 0 1.080214 11.285394 4.982136 6 7 0 2.363790 11.070268 5.335496 7 7 0 2.163362 13.021388 4.213836 8 7 0 -0.479515 7.325993 6.511641 9 7 0 3.574661 4.013480 12.030608 10 6 0 2.969200 12.138475 4.854023 11 6 0 0.981875 12.445087 4.312210 12 6 0 0.046746 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394704 15 6 0 -1.259694 7.087765 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170225 7.374758 8.071367 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524367 11.314608 20 6 0 0.069476 6.386037 8.712875 21 6 0 -0.207149 6.275947 10.079601 22 6 0 0.688108 5.664674 10.935348 23 6 0 1.889300 5.153234 10.433617 24 6 0 2.179061 5.260902 9.070847 25 6 0 1.273966 5.871901 8.223262 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175150 1.993049 28 6 0 1.315263 9.632002 0.691716 29 6 0 0.419269 10.535675 0.152277 30 6 0 -0.609692 11.000309 0.959596 31 6 0 -0.701804 10.541719 2.258281 32 1 0 4.029107 12.288360 4.976002 33 1 0 0.044323 12.819366 3.936184 34 1 0 0.998555 7.859066 5.327145 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727220 7.231647 8.980904 37 1 0 -1.123475 6.681960 10.483717 38 1 0 0.467935 5.586103 11.989913 39 1 0 3.106874 4.864899 8.684396 40 1 0 1.491732 5.950143 7.168683 41 1 0 1.938772 8.470458 2.379786 42 1 0 0.529067 10.867680 -0.869145 43 1 0 -1.335772 11.712382 0.596531 44 1 0 -0.907776 10.831033 5.207140 45 1 0 0.197774 9.919854 6.242131 46 1 0 -0.407928 6.452240 3.720855 47 1 0 -2.174132 6.514486 3.626849 48 1 0 -1.195186 7.385561 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381524 3.407039 5.619114 3.011396 0.000000 6 N 6.198014 4.673028 5.734216 3.115621 1.348595 7 N 7.487642 4.506751 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570251 13.221964 9.008062 10.429954 10 C 7.361451 5.135425 5.788745 4.236681 2.076638 11 C 6.298636 3.293732 5.633377 4.137106 1.342893 12 C 3.966397 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753250 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241049 9.475707 4.993803 5.949939 18 C 2.538531 6.273897 8.763289 4.101128 5.465135 19 C 8.172122 11.460041 12.314808 7.979497 9.425320 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629801 10.860214 6.111162 7.261956 22 C 6.060153 9.845222 11.672930 6.988365 8.196766 23 C 6.749431 10.108658 11.262223 6.771910 8.244795 24 C 6.283863 9.207831 9.951318 5.598034 7.363391 25 C 4.971696 7.898476 8.994512 4.464883 6.312554 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279864 6.181711 6.175746 4.913411 3.114795 33 H 6.212976 2.659726 5.877793 4.676255 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549192 6.050931 6.849785 37 H 4.411150 8.645032 11.383969 6.626865 7.504347 38 H 6.754000 10.702887 12.724775 8.014634 9.053493 39 H 7.106638 9.646528 9.796287 5.765423 7.683543 40 H 4.914381 7.286601 7.974254 3.589183 5.780591 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892006 43 H 7.266502 2.557343 4.498978 5.744434 5.025221 44 H 3.697076 2.323004 6.408457 3.345426 2.051628 45 H 3.623229 3.890638 6.706699 2.570729 2.056936 46 H 4.224706 4.805285 5.410892 2.565153 5.211983 47 H 3.539163 4.577204 6.402252 3.902250 5.932043 48 H 4.648316 3.725417 4.679272 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802499 12.009833 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857508 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289161 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287276 6.727851 16 C 4.969139 6.462692 1.301350 8.865830 6.186790 17 C 6.457482 8.095983 2.300788 7.744513 7.710900 18 C 5.735002 7.614985 1.376318 6.843999 7.039717 19 C 8.877288 11.092826 6.465357 1.159306 9.986801 20 C 6.213903 8.285746 2.455675 5.377983 7.509306 21 C 7.218157 9.248108 3.729226 4.819468 8.471428 22 C 7.961577 10.073546 4.867495 3.501175 9.170386 23 C 7.824786 10.033375 5.070904 2.586476 9.005089 24 C 6.909104 9.155105 4.228731 3.501991 8.105981 25 C 6.045654 8.245100 2.849338 4.821079 7.314064 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008861 4.540351 5.169765 11.529891 4.474939 28 C 4.973199 4.961102 6.512329 12.854693 5.132515 29 C 5.561718 5.071183 7.179929 13.913672 5.583685 30 C 5.291029 4.729129 6.659035 13.743794 5.410217 31 C 4.375669 4.264051 5.336795 12.506176 4.771140 32 H 2.094341 2.144582 6.878295 10.883365 1.077380 33 H 3.224491 2.146679 6.089707 12.471031 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344549 8.953425 3.340411 7.705257 8.576555 37 H 7.610679 9.502791 4.075150 5.620154 8.844036 38 H 8.829021 10.891524 5.825491 3.482319 10.005540 39 H 7.090411 9.349034 4.862102 3.484376 8.221655 40 H 5.507880 7.693160 2.492083 5.632723 6.770230 41 H 3.959277 4.911735 4.922411 10.755424 4.542904 42 H 6.473392 5.757263 8.248441 14.921773 6.350104 43 H 6.046226 5.200224 7.413643 14.632961 6.069644 44 H 3.282812 3.900794 3.764363 10.636304 4.106706 45 H 2.614778 4.194881 2.694341 8.932809 3.811813 46 H 5.622781 7.071652 2.925244 9.532080 6.709868 47 H 6.653372 7.842077 3.442716 10.484599 7.719396 48 H 5.883872 6.795910 4.133244 11.228441 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055156 4.644142 4.772849 3.903954 4.683441 18 C 6.702960 4.263325 4.239468 3.656739 4.326438 19 C 10.730708 8.837626 8.883708 8.882138 9.192034 20 C 7.543899 5.242757 5.251221 4.913001 5.438436 21 C 8.528474 6.307845 6.508919 6.130994 6.725996 22 C 9.482946 7.379769 7.568375 7.321352 7.829943 23 C 9.563794 7.549674 7.587102 7.508783 7.869200 24 C 8.700023 6.689601 6.544523 6.558749 6.808087 25 C 7.654307 5.489388 5.290298 5.200560 5.507897 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555352 3.568934 28 C 4.597018 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698125 4.708384 5.895264 34 H 4.697016 2.633766 1.919647 2.483457 3.013875 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920482 5.584600 5.822678 4.937015 5.689062 37 H 8.702506 6.485009 6.814046 6.306310 7.010535 38 H 10.308100 8.251584 8.534822 8.253750 8.806348 39 H 9.005048 7.135472 6.874216 7.026174 7.143433 40 H 7.113627 4.984556 4.556721 4.566846 4.735478 41 H 4.521902 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115616 6.037962 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494497 7.725627 10.095581 8.029963 33 H 5.475625 7.186634 7.019939 11.443318 8.012810 34 H 2.475529 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662982 4.600183 9.537687 5.744839 45 H 2.630121 3.928236 3.453825 7.855860 4.313803 46 H 2.745225 4.783689 4.141554 8.473359 5.015232 47 H 2.699288 4.527011 4.395815 9.380734 5.560390 48 H 3.427760 5.713920 5.375400 10.150865 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054912 9.002526 7.889280 6.678356 27 C 8.708350 9.621404 9.373716 8.144678 7.051943 28 C 10.085298 11.002955 10.737481 9.490126 8.418091 29 C 10.820788 11.835267 11.697761 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320384 9.088981 31 C 8.922699 10.050320 10.128461 9.088315 7.828913 32 H 8.952190 9.515740 9.234412 8.341199 7.701068 33 H 8.978928 10.029575 10.217150 9.383616 8.255806 34 H 5.152265 6.030231 5.847308 4.707373 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910542 4.235530 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289029 9.090337 8.710373 7.424910 6.429672 42 H 11.895422 12.901264 12.738035 11.530910 10.401180 43 H 10.988960 12.147510 12.255275 11.215600 9.954345 44 H 6.706755 7.877212 8.208355 7.448701 6.200804 45 H 5.307372 6.353996 6.568903 5.799394 4.633464 46 H 6.364357 7.339650 7.212894 6.060875 4.841201 47 H 6.750106 7.894857 8.043418 7.082293 5.781809 48 H 7.781495 8.868919 8.852968 7.736349 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725059 6.274645 6.269693 33 H 3.384836 4.294069 4.722409 4.435514 3.549194 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235096 8.257744 9.529638 9.937890 9.111977 37 H 8.324835 9.154276 10.513489 11.134174 10.470004 38 H 10.034897 10.648222 12.030649 12.830833 12.334618 39 H 8.106724 8.179946 9.477240 10.591411 10.541757 40 H 5.850892 6.104223 7.452404 8.450280 8.274836 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913403 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007236 4.400767 3.492132 0.000000 36 H 7.762252 9.341174 8.022048 5.255950 5.199292 37 H 9.095787 9.397645 9.049955 5.699019 6.827652 38 H 10.983219 10.334271 10.833379 7.059774 8.936285 39 H 9.382285 8.349280 9.756961 4.968016 8.038921 40 H 7.071508 7.170713 7.728536 2.697865 5.585441 41 H 3.358203 5.068157 4.992425 3.153527 4.414105 42 H 3.376697 6.959480 5.209149 6.904069 5.946091 43 H 2.129267 6.949348 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254888 46 H 4.353082 7.437941 6.386798 2.556857 3.053972 47 H 4.501037 8.581259 6.690944 3.842505 2.509436 48 H 3.199725 7.599709 5.770390 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845890 10.140878 7.356128 5.430043 42 H 10.993071 12.212232 13.901588 11.573617 9.471830 43 H 9.607852 11.095344 13.061157 11.490809 9.186477 44 H 5.523336 6.715920 8.683771 7.987708 5.781727 45 H 4.825238 5.497336 7.203568 6.322981 4.276848 46 H 5.801267 6.804489 8.360302 6.285716 3.968416 47 H 5.430113 6.938916 8.819482 7.495928 5.128511 48 H 6.718461 8.073490 9.858029 7.989878 5.623917 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316998 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769297362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370825322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000005 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1778. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000004729 0.000001694 2 9 0.000002573 0.000003762 0.000001728 3 9 -0.000002005 -0.000001734 -0.000000976 4 8 -0.000000884 -0.000001083 -0.000000484 5 7 0.000003924 -0.000001021 0.000000253 6 7 0.000003849 -0.000003155 -0.000000461 7 7 0.000006323 -0.000002583 0.000000122 8 7 -0.000001293 0.000001011 0.000000130 9 7 -0.000003375 -0.000006661 -0.000002919 10 6 0.000005316 -0.000003821 -0.000000621 11 6 0.000005515 -0.000000791 0.000000629 12 6 0.000002708 0.000000487 0.000000595 13 6 0.000000276 0.000000799 0.000000242 14 6 -0.000000904 0.000002739 0.000000839 15 6 -0.000003332 0.000002977 0.000000539 16 6 -0.000000793 0.000002630 0.000000796 17 6 -0.000000338 0.000003249 0.000001111 18 6 -0.000001056 0.000001296 0.000000328 19 6 -0.000002978 -0.000005310 -0.000002372 20 6 -0.000001523 -0.000000386 -0.000000384 21 6 -0.000000911 -0.000000311 -0.000000243 22 6 -0.000001376 -0.000001911 -0.000000914 23 6 -0.000002520 -0.000003632 -0.000001680 24 6 -0.000003080 -0.000003774 -0.000001817 25 6 -0.000002585 -0.000002150 -0.000001178 26 6 0.000000180 0.000000952 0.000000326 27 6 -0.000000958 -0.000000513 -0.000000258 28 6 -0.000000944 -0.000000331 -0.000000281 29 6 0.000000162 0.000001216 0.000000438 30 6 0.000001332 0.000002557 0.000001224 31 6 0.000001449 0.000002326 0.000001054 32 1 0.000005579 -0.000005631 -0.000001110 33 1 0.000005844 0.000000827 0.000001227 34 1 -0.000001098 -0.000000997 -0.000000540 35 1 -0.000000034 0.000004077 0.000001459 36 1 -0.000000049 0.000003892 0.000001380 37 1 -0.000000083 0.000001044 0.000000356 38 1 -0.000000940 -0.000001814 -0.000000812 39 1 -0.000003903 -0.000005117 -0.000002442 40 1 -0.000003057 -0.000002228 -0.000001283 41 1 -0.000001772 -0.000001737 -0.000000906 42 1 0.000000142 0.000001260 0.000000465 43 1 0.000002264 0.000003797 0.000001706 44 1 0.000003463 0.000001986 0.000001262 45 1 0.000002607 0.000000025 0.000000413 46 1 -0.000004188 0.000001583 -0.000000105 47 1 -0.000004140 0.000004350 0.000000894 48 1 -0.000003442 0.000003118 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006661 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000022 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 64 DE= -3.23D-11 DEPred=-2.20D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00210 0.00237 0.00266 0.00282 0.00682 Eigenvalues --- 0.00828 0.01147 0.01399 0.01601 0.01694 Eigenvalues --- 0.01831 0.01893 0.01941 0.02108 0.02125 Eigenvalues --- 0.02184 0.02192 0.02227 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02268 0.02281 0.02290 Eigenvalues --- 0.02301 0.02313 0.02318 0.02348 0.02515 Eigenvalues --- 0.02619 0.02777 0.03692 0.03968 0.04681 Eigenvalues --- 0.04775 0.04995 0.05416 0.05459 0.05603 Eigenvalues --- 0.05699 0.05923 0.05983 0.06530 0.06925 Eigenvalues --- 0.07547 0.08242 0.08402 0.09600 0.12931 Eigenvalues --- 0.15102 0.15143 0.15834 0.15896 0.15983 Eigenvalues --- 0.15994 0.16002 0.16003 0.16009 0.16021 Eigenvalues --- 0.16027 0.16076 0.16105 0.16633 0.17199 Eigenvalues --- 0.19256 0.19785 0.20979 0.22045 0.22065 Eigenvalues --- 0.22744 0.22881 0.23149 0.23785 0.23953 Eigenvalues --- 0.24461 0.24527 0.24698 0.24992 0.25020 Eigenvalues --- 0.25328 0.25595 0.25789 0.26460 0.27100 Eigenvalues --- 0.29489 0.29912 0.30479 0.31612 0.32572 Eigenvalues --- 0.33328 0.34038 0.34769 0.34964 0.35027 Eigenvalues --- 0.35076 0.35139 0.35356 0.35833 0.35943 Eigenvalues --- 0.35956 0.35992 0.36036 0.36075 0.36207 Eigenvalues --- 0.36380 0.36493 0.36571 0.36906 0.38370 Eigenvalues --- 0.39331 0.41199 0.41536 0.42368 0.42755 Eigenvalues --- 0.43066 0.43712 0.46136 0.46287 0.46642 Eigenvalues --- 0.46959 0.47334 0.47611 0.47991 0.48368 Eigenvalues --- 0.48841 0.49344 0.50222 0.52162 0.52727 Eigenvalues --- 0.53344 0.53682 0.54636 0.55650 0.60182 Eigenvalues --- 0.63543 0.67564 1.28930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.57597672D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10328107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.303234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102064 6.705073 2 9 0 -1.702573 11.028465 3.033268 3 9 0 2.318841 9.176366 -0.076734 4 8 0 1.178287 8.316407 4.488236 5 7 0 1.080202 11.285402 4.982140 6 7 0 2.363774 11.070285 5.335516 7 7 0 2.163350 13.021395 4.213839 8 7 0 -0.479514 7.325988 6.511638 9 7 0 3.574656 4.013455 12.030596 10 6 0 2.969185 12.138491 4.854043 11 6 0 0.981865 12.445090 4.312203 12 6 0 0.046735 10.313280 5.239720 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257052 8.317689 4.394702 15 6 0 -1.259681 7.087759 3.486264 16 6 0 -1.426512 7.894092 5.823188 17 6 0 -2.170216 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819457 4.524348 11.314598 20 6 0 0.069478 6.386037 8.712873 21 6 0 -0.207130 6.275977 10.079606 22 6 0 0.688125 5.664698 10.935350 23 6 0 1.889299 5.153221 10.433610 24 6 0 2.179042 5.260859 9.070834 25 6 0 1.273950 5.871865 8.223252 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220318 9.175156 1.993053 28 6 0 1.315271 9.632005 0.691720 29 6 0 0.419273 10.535671 0.152275 30 6 0 -0.609693 11.000300 0.959590 31 6 0 -0.701807 10.541713 2.258275 32 1 0 4.029090 12.288382 4.976034 33 1 0 0.044316 12.819361 3.936162 34 1 0 0.998556 7.859074 5.327149 35 1 0 -2.084889 8.972549 4.124020 36 1 0 -2.727208 7.231673 8.980913 37 1 0 -1.123439 6.682020 10.483727 38 1 0 0.467967 5.586151 11.989920 39 1 0 3.106840 4.864827 8.684377 40 1 0 1.491701 5.950084 7.168668 41 1 0 1.938782 8.470469 2.379795 42 1 0 0.529073 10.867674 -0.869147 43 1 0 -1.335777 11.712368 0.596521 44 1 0 -0.907789 10.831034 5.207131 45 1 0 0.197758 9.919862 6.242131 46 1 0 -0.407913 6.452240 3.720862 47 1 0 -2.174117 6.514475 3.626850 48 1 0 -1.195172 7.385552 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783235 0.000000 5 N 5.381504 3.407045 5.619116 3.011394 0.000000 6 N 6.197990 4.673037 5.734231 3.115623 1.348595 7 N 7.487622 4.506760 5.763458 4.814827 2.185673 8 N 2.551168 5.225253 7.393330 2.797032 4.522061 9 N 9.328763 12.570259 13.221957 9.008061 10.429969 10 C 7.361428 5.135436 5.788756 4.236680 2.076638 11 C 6.298619 3.293738 5.633367 4.137099 1.342893 12 C 3.966378 2.905168 5.892345 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753261 3.991306 5.464710 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957266 4.300227 17 C 1.712111 6.241044 9.475706 4.993797 5.949922 18 C 2.538531 6.273897 8.763287 4.101125 5.465130 19 C 8.172122 11.460049 12.314801 7.979497 9.425333 20 C 3.975685 7.546537 9.492247 4.775285 6.240490 21 C 4.688788 8.629795 10.860203 6.111150 7.261936 22 C 6.060153 9.845219 11.672919 6.988355 8.196752 23 C 6.749431 10.108664 11.262217 6.771909 8.244805 24 C 6.283861 9.207846 9.951319 5.598044 7.363423 25 C 4.971694 7.898490 8.994514 4.464894 6.312585 26 C 5.203095 2.364142 3.615168 2.348882 2.871533 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343608 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932192 30 C 6.831202 2.344210 3.602362 4.780324 4.372406 31 C 5.528746 1.356124 4.054720 3.668715 3.338872 32 H 8.279839 6.181723 6.175764 4.913411 3.114795 33 H 6.212963 2.659727 5.877773 4.676245 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130217 10.549190 6.050925 6.849765 37 H 4.411151 8.645017 11.383953 6.626845 7.504307 38 H 6.754001 10.702880 12.724760 8.014619 9.053468 39 H 7.106636 9.646550 9.796293 5.765441 7.683593 40 H 4.914378 7.286623 7.974265 3.589210 5.780645 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586834 5.969254 5.892011 43 H 7.266496 2.557342 4.498979 5.744434 5.025227 44 H 3.697059 2.323003 6.408455 3.345426 2.051628 45 H 3.623204 3.890638 6.706700 2.570730 2.056936 46 H 4.224717 4.805285 5.410895 2.565153 5.211983 47 H 3.539181 4.577204 6.402255 3.902250 5.932044 48 H 4.648326 3.725417 4.679275 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685976 0.000000 9 N 9.802509 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857518 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439447 3.586973 3.289169 9.912115 3.467110 13 C 3.200929 4.418587 2.955140 9.963443 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692950 6.888726 3.133417 10.287262 6.727854 16 C 4.969134 6.462689 1.301350 8.865830 6.186785 17 C 6.457458 8.095966 2.300788 7.744513 7.710877 18 C 5.734990 7.614979 1.376318 6.843998 7.039707 19 C 8.877295 11.092838 6.465356 1.159306 9.986809 20 C 6.213897 8.285746 2.455674 5.377982 7.509300 21 C 7.218124 9.248084 3.729224 4.819468 8.471395 22 C 7.961552 10.073529 4.867494 3.501175 9.170361 23 C 7.824790 10.033385 5.070903 2.586476 9.005093 24 C 6.909136 9.155139 4.228731 3.501991 8.106015 25 C 6.045685 8.245132 2.849339 4.821079 7.314095 26 C 3.629073 4.166224 4.411394 11.314361 4.264337 27 C 4.008873 4.540347 5.169764 11.529888 4.474947 28 C 4.973213 4.961101 6.512328 12.854689 5.132527 29 C 5.561734 5.071187 7.179929 13.913671 5.583700 30 C 5.291043 4.729137 6.659036 13.743797 5.410232 31 C 4.375682 4.264057 5.336797 12.506180 4.771152 32 H 2.094341 2.144582 6.878295 10.883371 1.077380 33 H 3.224491 2.146679 6.089714 12.471052 3.140215 34 H 3.489379 5.407935 1.967711 8.146243 4.735041 35 H 5.065454 5.869307 3.314984 10.914990 6.008310 36 H 7.344519 8.953404 3.340411 7.705256 8.576526 37 H 7.610624 9.502744 4.075147 5.620155 8.843980 38 H 8.828981 10.891493 5.825489 3.482319 10.005498 39 H 7.090467 9.349089 4.862103 3.484375 8.221714 40 H 5.507941 7.693215 2.492085 5.632723 6.770290 41 H 3.959286 4.911728 4.922410 10.755418 4.542908 42 H 6.473409 5.757267 8.248441 14.921771 6.350120 43 H 6.046240 5.200234 7.413645 14.632966 6.069660 44 H 3.282811 3.900795 3.764374 10.636323 4.106706 45 H 2.614775 4.194881 2.694349 8.932827 3.811811 46 H 5.622784 7.071649 2.925234 9.532062 6.709869 47 H 6.653375 7.842078 3.442707 10.484580 7.719398 48 H 5.883880 6.795911 4.133237 11.228426 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055143 4.644129 4.772844 3.903955 4.683447 18 C 6.702958 4.263323 4.239466 3.656738 4.326436 19 C 10.730724 8.837640 8.883711 8.882135 9.192021 20 C 7.543903 5.242762 5.251221 4.913000 5.438430 21 C 8.528458 6.307833 6.508910 6.130991 6.725995 22 C 9.482936 7.379763 7.568369 7.321349 7.829938 23 C 9.563807 7.549685 7.587105 7.508781 7.869188 24 C 8.700056 6.689629 6.544535 6.558748 6.808069 25 C 7.654338 5.489416 5.290311 5.200560 5.507879 26 C 3.286688 2.527580 1.516864 2.516092 3.004561 27 C 4.015941 3.635034 2.525562 3.555353 3.568936 28 C 4.597010 4.770495 3.793368 4.696419 4.573079 29 C 4.611658 5.105912 4.334036 5.072248 5.081582 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565514 33 H 1.077258 2.824838 3.698118 4.708382 5.895259 34 H 4.697013 2.633768 1.919648 2.483456 3.013871 35 H 4.636694 2.754300 2.157624 1.089690 2.154098 36 H 7.920466 5.584585 5.822671 4.937015 5.689070 37 H 8.702470 6.484980 6.814028 6.306305 7.010540 38 H 10.308078 8.251569 8.534810 8.253746 8.806347 39 H 9.005098 7.135513 6.874235 7.026174 7.143410 40 H 7.113679 4.984601 4.556745 4.566847 4.735452 41 H 4.521891 3.892938 2.721754 3.781078 3.655999 42 H 5.435039 6.152906 5.413376 6.115617 6.037964 43 H 4.440117 5.042627 4.676277 5.094725 5.453753 44 H 2.641375 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180244 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532473 10.539377 7.366112 28 C 6.072041 8.467761 7.876909 11.882604 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499300 6.780695 6.560071 11.429128 7.715333 32 H 7.056277 8.494471 7.725614 10.095585 8.029955 33 H 5.475625 7.186628 7.019942 11.443337 8.012818 34 H 2.475527 4.219766 3.209166 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719394 2.721822 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031658 2.676575 4.580873 2.144141 41 H 4.849162 7.104820 6.271751 9.807047 6.924380 42 H 7.579832 9.970927 9.580758 13.925778 10.588267 43 H 6.473447 8.682419 8.600892 13.557684 9.809165 44 H 3.045362 4.662974 4.600186 9.537705 5.744848 45 H 2.630116 3.928217 3.453822 7.855877 4.313808 46 H 2.745225 4.783695 4.141550 8.473341 5.015223 47 H 2.699288 4.527021 4.395813 9.380717 5.560382 48 H 3.427760 5.713926 5.375397 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054905 9.002526 7.889289 6.678366 27 C 8.708340 9.621394 9.373713 8.144683 7.051949 28 C 10.085288 11.002945 10.737478 9.490131 8.418096 29 C 10.820779 11.835260 11.697760 10.510049 9.360675 30 C 10.278909 11.387220 11.410099 10.320393 9.088990 31 C 8.922691 10.050314 10.128463 9.088326 7.828924 32 H 8.952151 9.515707 9.234412 8.341232 7.701098 33 H 8.978919 10.029572 10.217166 9.383649 8.255836 34 H 5.152254 6.030222 5.847307 4.707382 3.523103 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910545 4.235532 5.267107 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710368 7.424913 6.429676 42 H 11.895413 12.901256 12.738033 11.530915 10.401186 43 H 10.988953 12.147505 12.255278 11.215610 9.954355 44 H 6.706749 7.877212 8.208370 7.448730 6.200833 45 H 5.307358 6.353990 6.568917 5.799428 4.633498 46 H 6.364354 7.339644 7.212879 6.060852 4.841179 47 H 6.750109 7.894854 8.043403 7.082267 5.781784 48 H 7.781493 8.868914 8.852956 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145828 5.725076 6.274665 6.269712 33 H 3.384823 4.294052 4.722390 4.435497 3.549182 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324818 9.154259 10.513473 11.134158 10.469989 38 H 10.034885 10.648208 12.030635 12.830821 12.334608 39 H 8.106741 8.179958 9.477250 10.591423 10.541773 40 H 5.850911 6.104239 7.452418 8.450295 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234492 4.261352 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485750 5.324490 47 H 3.996331 4.612018 5.523569 5.913405 5.448332 48 H 2.664196 3.039435 3.796022 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925694 4.152312 0.000000 34 H 4.416534 5.378307 5.239262 0.000000 35 H 2.802890 7.007240 4.400768 3.492132 0.000000 36 H 7.762247 9.341141 8.022039 5.255943 5.199292 37 H 9.095771 9.397581 9.049928 5.699001 6.827649 38 H 10.983209 10.334220 10.833366 7.059761 8.936283 39 H 9.382303 8.349342 9.757008 4.968033 8.038924 40 H 7.071527 7.170775 7.728582 2.697893 5.585444 41 H 3.358203 5.068166 4.992408 3.153526 4.414106 42 H 3.376697 6.959502 5.209133 6.904069 5.946092 43 H 2.129267 6.949368 3.779325 6.532674 4.528910 44 H 2.970166 5.152673 2.544662 3.532860 2.452073 45 H 4.131225 4.678888 3.707847 2.392763 3.254885 46 H 4.353082 7.437944 6.386791 2.556853 3.053973 47 H 4.501037 8.581263 6.690942 3.842501 2.509436 48 H 3.199725 7.599717 5.770383 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845873 10.140862 7.356138 5.430058 42 H 10.993068 12.212216 13.901576 11.573628 9.471843 43 H 9.607848 11.095329 13.061147 11.490826 9.186494 44 H 5.523325 6.715898 8.683762 7.987748 5.781769 45 H 4.825217 5.497301 7.203551 6.323029 4.276903 46 H 5.801275 6.804493 8.360299 6.285686 3.968383 47 H 5.430127 6.938930 8.819486 7.495894 5.128473 48 H 6.718468 8.073493 9.858026 7.989856 5.623895 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437560 6.188003 4.651098 4.329901 47 H 4.721970 6.817006 6.074850 4.767972 4.905318 48 H 3.317000 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769558826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371086789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2371 620. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004724 0.000001683 2 9 0.000002499 0.000003799 0.000001787 3 9 -0.000002137 -0.000001685 -0.000000874 4 8 -0.000000809 -0.000001020 -0.000000572 5 7 0.000004288 -0.000001109 0.000000313 6 7 0.000003943 -0.000003081 -0.000000560 7 7 0.000006290 -0.000002443 0.000000073 8 7 -0.000001285 0.000001029 0.000000216 9 7 -0.000003335 -0.000006680 -0.000002872 10 6 0.000005218 -0.000004172 -0.000000475 11 6 0.000005309 -0.000000635 0.000000583 12 6 0.000002590 0.000000533 0.000000606 13 6 0.000000275 0.000000574 0.000000403 14 6 -0.000000889 0.000002782 0.000000844 15 6 -0.000003338 0.000002954 0.000000504 16 6 -0.000000734 0.000002609 0.000000901 17 6 -0.000000347 0.000003210 0.000001107 18 6 -0.000000973 0.000001343 0.000000205 19 6 -0.000003142 -0.000005197 -0.000002535 20 6 -0.000001516 -0.000000397 -0.000000406 21 6 -0.000000952 -0.000000318 -0.000000220 22 6 -0.000001358 -0.000001953 -0.000000927 23 6 -0.000002380 -0.000003703 -0.000001679 24 6 -0.000003076 -0.000003744 -0.000001719 25 6 -0.000002554 -0.000002141 -0.000001161 26 6 0.000000358 0.000000770 0.000000413 27 6 -0.000000798 -0.000000550 -0.000000461 28 6 -0.000000904 -0.000000352 -0.000000272 29 6 0.000000249 0.000001113 0.000000466 30 6 0.000001397 0.000002621 0.000000991 31 6 0.000001226 0.000002537 0.000001075 32 1 0.000005601 -0.000005616 -0.000001130 33 1 0.000005805 0.000000847 0.000001210 34 1 -0.000001143 -0.000001011 -0.000000513 35 1 -0.000000059 0.000004123 0.000001435 36 1 -0.000000089 0.000003899 0.000001387 37 1 -0.000000096 0.000000984 0.000000353 38 1 -0.000000977 -0.000001839 -0.000000810 39 1 -0.000003917 -0.000005065 -0.000002445 40 1 -0.000003039 -0.000002200 -0.000001269 41 1 -0.000001832 -0.000001721 -0.000000905 42 1 0.000000122 0.000001265 0.000000490 43 1 0.000002259 0.000003806 0.000001728 44 1 0.000003402 0.000001997 0.000001261 45 1 0.000002617 0.000000020 0.000000417 46 1 -0.000004172 0.000001588 -0.000000079 47 1 -0.000004137 0.000004367 0.000000890 48 1 -0.000003448 0.000003136 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006680 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 65 DE= -1.32D-11 DEPred=-5.30D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00263 0.00274 0.00351 0.00689 Eigenvalues --- 0.00841 0.01148 0.01391 0.01583 0.01694 Eigenvalues --- 0.01831 0.01889 0.01938 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02272 0.02281 0.02292 Eigenvalues --- 0.02303 0.02312 0.02316 0.02342 0.02508 Eigenvalues --- 0.02608 0.02773 0.03699 0.03967 0.04677 Eigenvalues --- 0.04848 0.04983 0.05421 0.05460 0.05604 Eigenvalues --- 0.05700 0.05901 0.06003 0.06529 0.06906 Eigenvalues --- 0.07525 0.08180 0.08437 0.09600 0.12901 Eigenvalues --- 0.15108 0.15206 0.15856 0.15894 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16078 0.16112 0.16663 0.17211 Eigenvalues --- 0.19255 0.19745 0.21175 0.22031 0.22053 Eigenvalues --- 0.22698 0.22891 0.23130 0.23786 0.23951 Eigenvalues --- 0.24459 0.24531 0.24694 0.24991 0.25019 Eigenvalues --- 0.25334 0.25607 0.25794 0.26415 0.27179 Eigenvalues --- 0.29514 0.29935 0.30473 0.31642 0.32620 Eigenvalues --- 0.33340 0.34054 0.34760 0.34966 0.35028 Eigenvalues --- 0.35088 0.35148 0.35350 0.35831 0.35944 Eigenvalues --- 0.35956 0.35993 0.36035 0.36077 0.36211 Eigenvalues --- 0.36382 0.36495 0.36570 0.36899 0.38239 Eigenvalues --- 0.39389 0.41281 0.41689 0.42423 0.42753 Eigenvalues --- 0.43077 0.43740 0.46130 0.46273 0.46702 Eigenvalues --- 0.46946 0.47336 0.47617 0.47987 0.48373 Eigenvalues --- 0.48842 0.49401 0.50312 0.52118 0.52697 Eigenvalues --- 0.53400 0.53717 0.54644 0.55624 0.60164 Eigenvalues --- 0.63549 0.67380 1.28969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.65040757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24820 0.75180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 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0.00090 D98 -3.13375 -0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 0.00000 3.12230 D122 0.00186 0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.140752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902071 8.102050 6.705069 2 9 0 -1.702567 11.028473 3.033275 3 9 0 2.318830 9.176359 -0.076741 4 8 0 1.178285 8.316400 4.488231 5 7 0 1.080212 11.285396 4.982138 6 7 0 2.363786 11.070273 5.335503 7 7 0 2.163361 13.021389 4.213837 8 7 0 -0.479514 7.325992 6.511640 9 7 0 3.574660 4.013474 12.030604 10 6 0 2.969197 12.138478 4.854031 11 6 0 0.981874 12.445087 4.312207 12 6 0 0.046743 10.313277 5.239722 13 6 0 0.063703 9.133615 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259691 7.087764 3.486263 16 6 0 -1.426514 7.894093 5.823189 17 6 0 -2.170222 7.374763 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819460 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207145 6.275953 10.079602 22 6 0 0.688112 5.664679 10.935349 23 6 0 1.889300 5.153231 10.433615 24 6 0 2.179057 5.260893 9.070844 25 6 0 1.273963 5.871894 8.223260 26 6 0 0.190969 9.630619 2.810351 27 6 0 1.220313 9.175152 1.993049 28 6 0 1.315264 9.632002 0.691717 29 6 0 0.419269 10.535673 0.152276 30 6 0 -0.609693 11.000306 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029103 12.288365 4.976014 33 1 0 0.044324 12.819364 3.936176 34 1 0 0.998555 7.859069 5.327146 35 1 0 -2.084889 8.972557 4.124024 36 1 0 -2.727217 7.231654 8.980907 37 1 0 -1.123467 6.681973 10.483719 38 1 0 0.467942 5.586112 11.989914 39 1 0 3.106867 4.864884 8.684391 40 1 0 1.491726 5.950131 7.168680 41 1 0 1.938774 8.470461 2.379788 42 1 0 0.529067 10.867677 -0.869146 43 1 0 -1.335774 11.712378 0.596528 44 1 0 -0.907779 10.831034 5.207137 45 1 0 0.197769 9.919857 6.242131 46 1 0 -0.407925 6.452241 3.720857 47 1 0 -2.174129 6.514484 3.626850 48 1 0 -1.195183 7.385559 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381520 3.407041 5.619115 3.011395 0.000000 6 N 6.198007 4.673032 5.734223 3.115622 1.348595 7 N 7.487638 4.506755 5.763461 4.814830 2.185673 8 N 2.551168 5.225251 7.393331 2.797032 4.522057 9 N 9.328763 12.570253 13.221963 9.008061 10.429957 10 C 7.361445 5.135430 5.788751 4.236680 2.076638 11 C 6.298633 3.293735 5.633374 4.137103 1.342893 12 C 3.966392 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753252 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300230 17 C 1.712111 6.241049 9.475707 4.993802 5.949935 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460044 12.314806 7.979497 9.425322 20 C 3.975685 7.546535 9.492250 4.775287 6.240488 21 C 4.688787 8.629801 10.860212 6.111159 7.261952 22 C 6.060153 9.845222 11.672928 6.988363 8.196763 23 C 6.749431 10.108660 11.262221 6.771910 8.244797 24 C 6.283862 9.207835 9.951318 5.598036 7.363397 25 C 4.971695 7.898480 8.994512 4.464885 6.312560 26 C 5.203099 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603984 29 C 7.739052 3.611813 2.347022 4.929685 4.932190 30 C 6.831206 2.344210 3.602362 4.780324 4.372403 31 C 5.528751 1.356124 4.054720 3.668715 3.338869 32 H 8.279857 6.181716 6.175755 4.913411 3.114795 33 H 6.212975 2.659727 5.877785 4.676251 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012910 36 H 2.442867 7.130222 10.549191 6.050930 6.849780 37 H 4.411150 8.645029 11.383966 6.626861 7.504339 38 H 6.754000 10.702887 12.724772 8.014631 9.053488 39 H 7.106637 9.646533 9.796288 5.765427 7.683553 40 H 4.914381 7.286606 7.974256 3.589189 5.780602 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892009 43 H 7.266501 2.557342 4.498978 5.744434 5.025224 44 H 3.697073 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890638 6.706700 2.570729 2.056936 46 H 4.224708 4.805285 5.410893 2.565154 5.211983 47 H 3.539167 4.577204 6.402252 3.902250 5.932043 48 H 4.648318 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685973 0.000000 9 N 9.802500 12.009835 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857508 0.000000 11 C 2.201574 1.318223 5.760060 11.721275 2.082555 12 C 2.439447 3.586973 3.289163 9.912104 3.467110 13 C 3.200926 4.418588 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888726 3.133422 10.287272 6.727852 16 C 4.969137 6.462691 1.301350 8.865830 6.186788 17 C 6.457475 8.095979 2.300788 7.744513 7.710894 18 C 5.734997 7.614983 1.376318 6.843998 7.039714 19 C 8.877288 11.092827 6.465356 1.159306 9.986801 20 C 6.213900 8.285745 2.455675 5.377983 7.509303 21 C 7.218148 9.248102 3.729225 4.819468 8.471419 22 C 7.961570 10.073542 4.867495 3.501175 9.170379 23 C 7.824785 10.033377 5.070903 2.586476 9.005088 24 C 6.909109 9.155111 4.228731 3.501991 8.105987 25 C 6.045659 8.245106 2.849338 4.821079 7.314069 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008866 4.540350 5.169765 11.529891 4.474943 28 C 4.973206 4.961103 6.512328 12.854692 5.132521 29 C 5.561725 5.071185 7.179929 13.913672 5.583692 30 C 5.291035 4.729133 6.659035 13.743795 5.410224 31 C 4.375675 4.264054 5.336795 12.506177 4.771146 32 H 2.094341 2.144582 6.878294 10.883363 1.077380 33 H 3.224491 2.146679 6.089709 12.471036 3.140215 34 H 3.489377 5.407936 1.967711 8.146243 4.735041 35 H 5.065452 5.869305 3.314983 10.914990 6.008307 36 H 7.344540 8.953420 3.340411 7.705257 8.576547 37 H 7.610666 9.502781 4.075150 5.620154 8.844023 38 H 8.829010 10.891517 5.825491 3.482319 10.005529 39 H 7.090421 9.349044 4.862102 3.484375 8.221666 40 H 5.507892 7.693170 2.492084 5.632723 6.770241 41 H 3.959281 4.911733 4.922411 10.755422 4.542906 42 H 6.473400 5.757265 8.248441 14.921772 6.350112 43 H 6.046233 5.200229 7.413644 14.632962 6.069651 44 H 3.282811 3.900795 3.764367 10.636310 4.106706 45 H 2.614777 4.194881 2.694343 8.932814 3.811812 46 H 5.622782 7.071651 2.925241 9.532075 6.709868 47 H 6.653373 7.842077 3.442714 10.484594 7.719397 48 H 5.883875 6.795911 4.133242 11.228437 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055154 4.644139 4.772848 3.903955 4.683442 18 C 6.702960 4.263325 4.239468 3.656739 4.326438 19 C 10.730712 8.837630 8.883709 8.882137 9.192031 20 C 7.543900 5.242759 5.251221 4.913001 5.438435 21 C 8.528471 6.307843 6.508918 6.130994 6.725995 22 C 9.482944 7.379769 7.568374 7.321352 7.829941 23 C 9.563797 7.549677 7.587103 7.508783 7.869197 24 C 8.700030 6.689608 6.544526 6.558748 6.808083 25 C 7.654314 5.489395 5.290301 5.200560 5.507893 26 C 3.286690 2.527580 1.516864 2.516092 3.004560 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696418 4.573077 29 C 4.611661 5.105912 4.334036 5.072247 5.081580 30 C 3.982524 4.384337 3.832071 4.406299 4.702610 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698122 4.708384 5.895262 34 H 4.697014 2.633767 1.919647 2.483457 3.013874 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584597 5.822677 4.937015 5.689064 37 H 8.702500 6.485003 6.814042 6.306309 7.010536 38 H 10.308096 8.251581 8.534820 8.253749 8.806348 39 H 9.005058 7.135482 6.874220 7.026174 7.143428 40 H 7.113637 4.984566 4.556726 4.566846 4.735472 41 H 4.521897 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115616 6.037962 43 H 4.440116 5.042627 4.676277 5.094725 5.453752 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429126 7.715333 32 H 7.056280 8.494489 7.725622 10.095579 8.029959 33 H 5.475626 7.186635 7.019941 11.443323 8.012813 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473447 8.682422 8.600893 13.557681 9.809165 44 H 3.045362 4.662981 4.600184 9.537692 5.744842 45 H 2.630119 3.928231 3.453825 7.855865 4.313805 46 H 2.745225 4.783690 4.141553 8.473354 5.015230 47 H 2.699288 4.527013 4.395814 9.380730 5.560387 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054911 9.002526 7.889282 6.678358 27 C 8.708348 9.621402 9.373715 8.144679 7.051944 28 C 10.085296 11.002953 10.737481 9.490127 8.418092 29 C 10.820787 11.835266 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410098 10.320386 9.088983 31 C 8.922698 10.050319 10.128462 9.088318 7.828915 32 H 8.952179 9.515730 9.234409 8.341204 7.701072 33 H 8.978928 10.029576 10.217155 9.383624 8.255813 34 H 5.152263 6.030229 5.847308 4.707375 3.523094 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090335 8.710372 7.424910 6.429672 42 H 11.895420 12.901263 12.738035 11.530911 10.401181 43 H 10.988959 12.147510 12.255276 11.215602 9.954347 44 H 6.706755 7.877214 8.208360 7.448709 6.200811 45 H 5.307370 6.353996 6.568907 5.799402 4.633472 46 H 6.364356 7.339648 7.212890 6.060870 4.841196 47 H 6.750106 7.894855 8.043414 7.082287 5.781803 48 H 7.781494 8.868918 8.852965 7.736345 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146356 5.145821 5.725067 6.274654 6.269701 33 H 3.384831 4.294062 4.722401 4.435507 3.549190 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257743 9.529638 9.937889 9.111976 37 H 8.324832 9.154273 10.513486 11.134171 10.470001 38 H 10.034895 10.648219 12.030646 12.830831 12.334616 39 H 8.106728 8.179948 9.477242 10.591413 10.541761 40 H 5.850896 6.104226 7.452407 8.450283 8.274840 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913403 5.448331 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925700 4.152312 0.000000 34 H 4.416534 5.378307 5.239263 0.000000 35 H 2.802890 7.007238 4.400768 3.492132 0.000000 36 H 7.762251 9.341165 8.022048 5.255948 5.199292 37 H 9.095784 9.397629 9.049952 5.699016 6.827652 38 H 10.983217 10.334257 10.833378 7.059771 8.936285 39 H 9.382289 8.349291 9.756971 4.968020 8.038922 40 H 7.071512 7.170724 7.728545 2.697871 5.585442 41 H 3.358203 5.068161 4.992418 3.153526 4.414106 42 H 3.376697 6.959490 5.209143 6.904069 5.946091 43 H 2.129267 6.949357 3.779330 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532858 2.452073 45 H 4.131225 4.678889 3.707845 2.392760 3.254886 46 H 4.353082 7.437942 6.386795 2.556856 3.053972 47 H 4.501037 8.581261 6.690943 3.842504 2.509436 48 H 3.199725 7.599712 5.770387 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845886 10.140875 7.356130 5.430046 42 H 10.993070 12.212229 13.901586 11.573619 9.471833 43 H 9.607852 11.095341 13.061155 11.490812 9.186480 44 H 5.523335 6.715917 8.683771 7.987717 5.781737 45 H 4.825233 5.497329 7.203565 6.322993 4.276860 46 H 5.801269 6.804489 8.360301 6.285709 3.968408 47 H 5.430116 6.938919 8.819482 7.495920 5.128503 48 H 6.718463 8.073491 9.858028 7.989873 5.623912 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074849 4.767972 4.905320 48 H 3.316998 5.104606 4.705760 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768963086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370491060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000004719 0.000001686 2 9 0.000002565 0.000003762 0.000001736 3 9 -0.000002026 -0.000001726 -0.000000962 4 8 -0.000000863 -0.000001072 -0.000000520 5 7 0.000003995 -0.000000980 0.000000223 6 7 0.000003885 -0.000003166 -0.000000473 7 7 0.000006260 -0.000002559 0.000000104 8 7 -0.000001263 0.000001004 0.000000123 9 7 -0.000003355 -0.000006674 -0.000002898 10 6 0.000005313 -0.000003900 -0.000000583 11 6 0.000005475 -0.000000747 0.000000631 12 6 0.000002663 0.000000494 0.000000599 13 6 0.000000271 0.000000740 0.000000268 14 6 -0.000000913 0.000002744 0.000000844 15 6 -0.000003327 0.000002974 0.000000528 16 6 -0.000000819 0.000002668 0.000000793 17 6 -0.000000350 0.000003258 0.000001097 18 6 -0.000001049 0.000001295 0.000000358 19 6 -0.000003034 -0.000005271 -0.000002425 20 6 -0.000001525 -0.000000391 -0.000000376 21 6 -0.000000929 -0.000000302 -0.000000238 22 6 -0.000001375 -0.000001911 -0.000000921 23 6 -0.000002466 -0.000003660 -0.000001672 24 6 -0.000003075 -0.000003775 -0.000001789 25 6 -0.000002572 -0.000002159 -0.000001176 26 6 0.000000240 0.000000896 0.000000330 27 6 -0.000000943 -0.000000512 -0.000000283 28 6 -0.000000918 -0.000000360 -0.000000236 29 6 0.000000172 0.000001203 0.000000426 30 6 0.000001330 0.000002583 0.000001180 31 6 0.000001394 0.000002370 0.000001091 32 1 0.000005591 -0.000005627 -0.000001113 33 1 0.000005858 0.000000819 0.000001232 34 1 -0.000001102 -0.000001001 -0.000000532 35 1 -0.000000037 0.000004084 0.000001457 36 1 -0.000000054 0.000003891 0.000001380 37 1 -0.000000076 0.000001034 0.000000351 38 1 -0.000000948 -0.000001812 -0.000000807 39 1 -0.000003914 -0.000005110 -0.000002447 40 1 -0.000003057 -0.000002226 -0.000001291 41 1 -0.000001787 -0.000001729 -0.000000911 42 1 0.000000140 0.000001265 0.000000460 43 1 0.000002264 0.000003799 0.000001710 44 1 0.000003453 0.000001992 0.000001262 45 1 0.000002606 0.000000020 0.000000426 46 1 -0.000004185 0.000001583 -0.000000103 47 1 -0.000004139 0.000004352 0.000000893 48 1 -0.000003443 0.000003121 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006674 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 66 DE= -8.19D-12 DEPred=-2.14D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00238 0.00268 0.00283 0.00678 Eigenvalues --- 0.00832 0.01148 0.01404 0.01594 0.01694 Eigenvalues --- 0.01830 0.01893 0.01940 0.02108 0.02125 Eigenvalues --- 0.02184 0.02192 0.02227 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02268 0.02281 0.02290 Eigenvalues --- 0.02303 0.02313 0.02318 0.02345 0.02511 Eigenvalues --- 0.02616 0.02774 0.03691 0.03969 0.04683 Eigenvalues --- 0.04773 0.04993 0.05412 0.05457 0.05601 Eigenvalues --- 0.05699 0.05920 0.05977 0.06531 0.06916 Eigenvalues --- 0.07531 0.08256 0.08394 0.09593 0.12922 Eigenvalues --- 0.15070 0.15112 0.15842 0.15899 0.15982 Eigenvalues --- 0.15995 0.16002 0.16003 0.16009 0.16020 Eigenvalues --- 0.16027 0.16075 0.16105 0.16631 0.17203 Eigenvalues --- 0.19255 0.19761 0.21067 0.22043 0.22057 Eigenvalues --- 0.22745 0.22887 0.23150 0.23784 0.23957 Eigenvalues --- 0.24459 0.24542 0.24696 0.24992 0.25018 Eigenvalues --- 0.25339 0.25588 0.25791 0.26488 0.27088 Eigenvalues --- 0.29474 0.29912 0.30471 0.31625 0.32541 Eigenvalues --- 0.33336 0.34036 0.34774 0.34963 0.35027 Eigenvalues --- 0.35071 0.35138 0.35356 0.35833 0.35942 Eigenvalues --- 0.35955 0.35992 0.36036 0.36073 0.36203 Eigenvalues --- 0.36380 0.36494 0.36571 0.36909 0.38371 Eigenvalues --- 0.39351 0.41189 0.41631 0.42404 0.42754 Eigenvalues --- 0.43071 0.43718 0.46138 0.46285 0.46627 Eigenvalues --- 0.46965 0.47335 0.47612 0.47997 0.48365 Eigenvalues --- 0.48842 0.49341 0.50219 0.52223 0.52716 Eigenvalues --- 0.53364 0.53682 0.54638 0.55637 0.60183 Eigenvalues --- 0.63537 0.67600 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.30308774D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08425455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23637 D6 -0.85902 0.00000 0.00000 0.00000 0.00000 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00000 0.00000 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 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0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.477009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102062 6.705072 2 9 0 -1.702571 11.028466 3.033270 3 9 0 2.318840 9.176366 -0.076735 4 8 0 1.178287 8.316404 4.488234 5 7 0 1.080203 11.285400 4.982139 6 7 0 2.363777 11.070282 5.335508 7 7 0 2.163348 13.021396 4.213840 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574655 4.013459 12.030598 10 6 0 2.969185 12.138490 4.854037 11 6 0 0.981863 12.445091 4.312207 12 6 0 0.046737 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257052 8.317689 4.394702 15 6 0 -1.259682 7.087758 3.486263 16 6 0 -1.426512 7.894092 5.823188 17 6 0 -2.170217 7.374774 8.071372 18 6 0 -0.876677 7.028124 7.795301 19 6 0 2.819457 4.524351 11.314600 20 6 0 0.069478 6.386037 8.712873 21 6 0 -0.207131 6.275976 10.079606 22 6 0 0.688124 5.664698 10.935351 23 6 0 1.889298 5.153223 10.433611 24 6 0 2.179043 5.260861 9.070836 25 6 0 1.273950 5.871867 8.223253 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220318 9.175156 1.993052 28 6 0 1.315271 9.632006 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000303 0.959592 31 6 0 -0.701806 10.541714 2.258277 32 1 0 4.029091 12.288381 4.976023 33 1 0 0.044312 12.819363 3.936172 34 1 0 0.998556 7.859071 5.327148 35 1 0 -2.084889 8.972550 4.124020 36 1 0 -2.727209 7.231670 8.980912 37 1 0 -1.123442 6.682018 10.483726 38 1 0 0.467964 5.586150 11.989920 39 1 0 3.106842 4.864831 8.684379 40 1 0 1.491703 5.950086 7.168669 41 1 0 1.938781 8.470467 2.379793 42 1 0 0.529073 10.867678 -0.869145 43 1 0 -1.335775 11.712372 0.596524 44 1 0 -0.907787 10.831032 5.207134 45 1 0 0.197763 9.919859 6.242131 46 1 0 -0.407914 6.452239 3.720861 47 1 0 -2.174118 6.514476 3.626849 48 1 0 -1.195173 7.385553 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381506 3.407042 5.619115 3.011395 0.000000 6 N 6.197994 4.673033 5.734223 3.115623 1.348595 7 N 7.487623 4.506755 5.763460 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522061 9 N 9.328762 12.570257 13.221959 9.008061 10.429967 10 C 7.361431 5.135431 5.788750 4.236681 2.076638 11 C 6.298619 3.293735 5.633372 4.137103 1.342893 12 C 3.966379 2.905167 5.892344 2.415087 1.442020 13 C 3.993397 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753260 3.991307 5.464710 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241044 9.475706 4.993798 5.949923 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172122 11.460047 12.314803 7.979497 9.425331 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629794 10.860205 6.111151 7.261937 22 C 6.060153 9.845217 11.672921 6.988356 8.196753 23 C 6.749431 10.108662 11.262218 6.771909 8.244804 24 C 6.283861 9.207844 9.951320 5.598043 7.363421 25 C 4.971694 7.898488 8.994516 4.464894 6.312583 26 C 5.203095 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020335 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932189 30 C 6.831202 2.344210 3.602362 4.780324 4.372403 31 C 5.528746 1.356124 4.054720 3.668715 3.338869 32 H 8.279843 6.181717 6.175755 4.913412 3.114795 33 H 6.212960 2.659727 5.877783 4.676250 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130216 10.549191 6.050926 6.849767 37 H 4.411151 8.645016 11.383954 6.626847 7.504309 38 H 6.754001 10.702878 12.724762 8.014620 9.053468 39 H 7.106636 9.646547 9.796295 5.765441 7.683590 40 H 4.914378 7.286621 7.974266 3.589209 5.780642 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266496 2.557342 4.498979 5.744433 5.025223 44 H 3.697059 2.323004 6.408456 3.345426 2.051628 45 H 3.623207 3.890638 6.706699 2.570729 2.056936 46 H 4.224716 4.805286 5.410896 2.565153 5.211983 47 H 3.539179 4.577204 6.402255 3.902250 5.932043 48 H 4.648325 3.725418 4.679275 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685976 0.000000 9 N 9.802510 12.009847 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857521 0.000000 11 C 2.201574 1.318223 5.760064 11.721286 2.082555 12 C 2.439447 3.586973 3.289167 9.912111 3.467110 13 C 3.200927 4.418588 2.955140 9.963442 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133417 10.287264 6.727853 16 C 4.969136 6.462689 1.301350 8.865829 6.186786 17 C 6.457463 8.095967 2.300788 7.744513 7.710881 18 C 5.734994 7.614980 1.376318 6.843998 7.039710 19 C 8.877297 11.092838 6.465356 1.159306 9.986812 20 C 6.213901 8.285746 2.455675 5.377982 7.509304 21 C 7.218130 9.248085 3.729224 4.819468 8.471401 22 C 7.961557 10.073530 4.867494 3.501175 9.170365 23 C 7.824792 10.033385 5.070903 2.586476 9.005096 24 C 6.909137 9.155139 4.228731 3.501991 8.106016 25 C 6.045686 8.245132 2.849339 4.821079 7.314096 26 C 3.629068 4.166224 4.411394 11.314360 4.264334 27 C 4.008867 4.540349 5.169765 11.529889 4.474943 28 C 4.973206 4.961102 6.512328 12.854690 5.132521 29 C 5.561726 5.071184 7.179929 13.913671 5.583692 30 C 5.291036 4.729133 6.659036 13.743796 5.410225 31 C 4.375675 4.264054 5.336796 12.506179 4.771146 32 H 2.094341 2.144582 6.878298 10.883376 1.077380 33 H 3.224491 2.146679 6.089712 12.471047 3.140215 34 H 3.489380 5.407938 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344525 8.953405 3.340411 7.705256 8.576531 37 H 7.610631 9.502746 4.075147 5.620155 8.843986 38 H 8.828987 10.891494 5.825489 3.482319 10.005503 39 H 7.090465 9.349088 4.862103 3.484375 8.221714 40 H 5.507940 7.693214 2.492086 5.632723 6.770289 41 H 3.959282 4.911732 4.922411 10.755420 4.542906 42 H 6.473400 5.757264 8.248441 14.921772 6.350112 43 H 6.046233 5.200229 7.413644 14.632964 6.069652 44 H 3.282811 3.900795 3.764370 10.636317 4.106706 45 H 2.614776 4.194881 2.694347 8.932822 3.811812 46 H 5.622783 7.071651 2.925235 9.532064 6.709869 47 H 6.653374 7.842078 3.442708 10.484583 7.719397 48 H 5.883877 6.795912 4.133238 11.228428 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055142 4.644129 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730721 8.837636 8.883710 8.882135 9.192023 20 C 7.543901 5.242760 5.251221 4.913000 5.438431 21 C 8.528456 6.307832 6.508910 6.130991 6.725995 22 C 9.482934 7.379761 7.568369 7.321350 7.829939 23 C 9.563805 7.549682 7.587104 7.508781 7.869190 24 C 8.700054 6.689625 6.544534 6.558748 6.808071 25 C 7.654337 5.489413 5.290310 5.200560 5.507881 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555353 3.568936 28 C 4.597014 4.770495 3.793368 4.696419 4.573079 29 C 4.611660 5.105912 4.334036 5.072248 5.081583 30 C 3.982523 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919648 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920465 5.584585 5.822672 4.937015 5.689069 37 H 8.702469 6.484980 6.814029 6.306305 7.010540 38 H 10.308076 8.251567 8.534810 8.253746 8.806348 39 H 9.005096 7.135508 6.874234 7.026174 7.143412 40 H 7.113676 4.984597 4.556744 4.566847 4.735455 41 H 4.521896 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910525 12.685551 9.047989 31 C 4.499299 6.780694 6.560071 11.429127 7.715332 32 H 7.056279 8.494477 7.725618 10.095590 8.029960 33 H 5.475623 7.186624 7.019939 11.443332 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934008 37 H 4.825100 2.719394 2.721822 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031658 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682419 8.600892 13.557682 9.809165 44 H 3.045360 4.662972 4.600182 9.537699 5.744844 45 H 2.630117 3.928219 3.453822 7.855872 4.313806 46 H 2.745225 4.783694 4.141551 8.473344 5.015225 47 H 2.699288 4.527020 4.395814 9.380720 5.560383 48 H 3.427760 5.713925 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015870 9.054905 9.002526 7.889289 6.678365 27 C 8.708341 9.621395 9.373714 8.144684 7.051950 28 C 10.085289 11.002946 10.737479 9.490132 8.418097 29 C 10.820780 11.835260 11.697760 10.510049 9.360675 30 C 10.278909 11.387220 11.410098 10.320393 9.088990 31 C 8.922691 10.050314 10.128462 9.088325 7.828923 32 H 8.952159 9.515715 9.234417 8.341235 7.701101 33 H 8.978915 10.029568 10.217162 9.383645 8.255833 34 H 5.152255 6.030222 5.847308 4.707382 3.523102 35 H 6.801947 8.063852 8.378089 7.511906 6.140012 36 H 2.910545 4.235532 5.267108 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289020 9.090327 8.710370 7.424914 6.429677 42 H 11.895414 12.901256 12.738034 11.530916 10.401186 43 H 10.988952 12.147504 12.255277 11.215609 9.954354 44 H 6.706745 7.877208 8.208365 7.448725 6.200828 45 H 5.307357 6.353988 6.568913 5.799422 4.633494 46 H 6.364355 7.339645 7.212881 6.060855 4.841182 47 H 6.750110 7.894856 8.043406 7.082270 5.781786 48 H 7.781494 8.868915 8.852958 7.736334 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145822 5.725067 6.274655 6.269702 33 H 3.384830 4.294060 4.722399 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324818 9.154261 10.513474 11.134159 10.469988 38 H 10.034886 10.648209 12.030636 12.830821 12.334607 39 H 8.106740 8.179958 9.477251 10.591423 10.541772 40 H 5.850911 6.104239 7.452418 8.450295 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996331 4.612018 5.523569 5.913406 5.448333 48 H 2.664196 3.039435 3.796022 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762247 9.341148 8.022035 5.255945 5.199292 37 H 9.095771 9.397590 9.049924 5.699003 6.827648 38 H 10.983208 10.334229 10.833361 7.059762 8.936283 39 H 9.382302 8.349343 9.757004 4.968032 8.038924 40 H 7.071526 7.170775 7.728579 2.697891 5.585444 41 H 3.358203 5.068162 4.992417 3.153526 4.414106 42 H 3.376697 6.959490 5.209140 6.904069 5.946091 43 H 2.129267 6.949358 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353083 7.437943 6.386794 2.556853 3.053973 47 H 4.501038 8.581262 6.690943 3.842502 2.509436 48 H 3.199727 7.599714 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178072 8.845874 10.140864 7.356139 5.430058 42 H 10.993068 12.212217 13.901576 11.573628 9.471844 43 H 9.607848 11.095328 13.061146 11.490825 9.186493 44 H 5.523323 6.715895 8.683758 7.987742 5.781764 45 H 4.825219 5.497302 7.203549 6.323023 4.276897 46 H 5.801274 6.804493 8.360300 6.285689 3.968386 47 H 5.430126 6.938930 8.819486 7.495897 5.128476 48 H 6.718468 8.073493 9.858027 7.989859 5.623897 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437562 6.188005 4.651098 4.329901 47 H 4.721969 6.817007 6.074851 4.767971 4.905319 48 H 3.316999 5.104609 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770350707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371878652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2005 991. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004723 0.000001686 2 9 0.000002527 0.000003776 0.000001765 3 9 -0.000002100 -0.000001701 -0.000000902 4 8 -0.000000815 -0.000001031 -0.000000553 5 7 0.000004120 -0.000001115 0.000000301 6 7 0.000003903 -0.000003105 -0.000000523 7 7 0.000006302 -0.000002496 0.000000072 8 7 -0.000001280 0.000001021 0.000000224 9 7 -0.000003388 -0.000006647 -0.000002926 10 6 0.000005253 -0.000004022 -0.000000533 11 6 0.000005418 -0.000000688 0.000000613 12 6 0.000002632 0.000000546 0.000000612 13 6 0.000000250 0.000000638 0.000000351 14 6 -0.000000874 0.000002792 0.000000835 15 6 -0.000003348 0.000002944 0.000000489 16 6 -0.000000766 0.000002619 0.000000871 17 6 -0.000000296 0.000003206 0.000001108 18 6 -0.000000997 0.000001324 0.000000263 19 6 -0.000002847 -0.000005396 -0.000002251 20 6 -0.000001529 -0.000000383 -0.000000417 21 6 -0.000000951 -0.000000301 -0.000000284 22 6 -0.000001546 -0.000001865 -0.000000862 23 6 -0.000002492 -0.000003639 -0.000001747 24 6 -0.000003048 -0.000003722 -0.000001940 25 6 -0.000002624 -0.000002102 -0.000001178 26 6 0.000000283 0.000000833 0.000000376 27 6 -0.000000863 -0.000000530 -0.000000378 28 6 -0.000000903 -0.000000334 -0.000000315 29 6 0.000000204 0.000001139 0.000000471 30 6 0.000001373 0.000002597 0.000001086 31 6 0.000001322 0.000002470 0.000001048 32 1 0.000005589 -0.000005626 -0.000001118 33 1 0.000005823 0.000000840 0.000001211 34 1 -0.000001134 -0.000001015 -0.000000509 35 1 -0.000000045 0.000004106 0.000001445 36 1 -0.000000081 0.000003898 0.000001376 37 1 -0.000000081 0.000000979 0.000000356 38 1 -0.000000957 -0.000001852 -0.000000781 39 1 -0.000003873 -0.000005094 -0.000002438 40 1 -0.000003034 -0.000002210 -0.000001253 41 1 -0.000001808 -0.000001735 -0.000000902 42 1 0.000000129 0.000001262 0.000000482 43 1 0.000002265 0.000003802 0.000001718 44 1 0.000003434 0.000001985 0.000001271 45 1 0.000002614 0.000000023 0.000000412 46 1 -0.000004175 0.000001588 -0.000000080 47 1 -0.000004137 0.000004367 0.000000889 48 1 -0.000003448 0.000003132 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000045 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 67 DE= -1.41D-11 DEPred=-2.48D-12 R= 5.69D+00 Trust test= 5.69D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00256 0.00269 0.00343 0.00689 Eigenvalues --- 0.00839 0.01147 0.01394 0.01583 0.01693 Eigenvalues --- 0.01829 0.01889 0.01940 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02245 Eigenvalues --- 0.02251 0.02258 0.02273 0.02281 0.02292 Eigenvalues --- 0.02303 0.02312 0.02317 0.02346 0.02509 Eigenvalues --- 0.02611 0.02770 0.03701 0.03962 0.04681 Eigenvalues --- 0.04832 0.04987 0.05417 0.05458 0.05601 Eigenvalues --- 0.05700 0.05900 0.05997 0.06528 0.06905 Eigenvalues --- 0.07519 0.08183 0.08432 0.09591 0.12912 Eigenvalues --- 0.15100 0.15148 0.15862 0.15895 0.15983 Eigenvalues --- 0.15997 0.16002 0.16003 0.16009 0.16021 Eigenvalues --- 0.16031 0.16078 0.16111 0.16661 0.17212 Eigenvalues --- 0.19256 0.19738 0.21179 0.22032 0.22053 Eigenvalues --- 0.22705 0.22888 0.23135 0.23787 0.23951 Eigenvalues --- 0.24461 0.24534 0.24698 0.24991 0.25019 Eigenvalues --- 0.25345 0.25605 0.25796 0.26443 0.27179 Eigenvalues --- 0.29499 0.29929 0.30466 0.31622 0.32580 Eigenvalues --- 0.33350 0.34055 0.34764 0.34965 0.35027 Eigenvalues --- 0.35085 0.35148 0.35347 0.35832 0.35941 Eigenvalues --- 0.35955 0.35993 0.36035 0.36077 0.36206 Eigenvalues --- 0.36382 0.36493 0.36571 0.36908 0.38229 Eigenvalues --- 0.39397 0.41222 0.41701 0.42390 0.42754 Eigenvalues --- 0.43073 0.43723 0.46136 0.46276 0.46681 Eigenvalues --- 0.46941 0.47332 0.47614 0.47993 0.48372 Eigenvalues --- 0.48842 0.49367 0.50318 0.52132 0.52691 Eigenvalues --- 0.53397 0.53707 0.54647 0.55611 0.60157 Eigenvalues --- 0.63535 0.67349 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.17220079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60011921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.539541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902092 8.102002 6.705053 2 9 0 -1.702552 11.028495 3.033296 3 9 0 2.318798 9.176347 -0.076759 4 8 0 1.178277 8.316378 4.488215 5 7 0 1.080241 11.285376 4.982133 6 7 0 2.363819 11.070232 5.335472 7 7 0 2.163398 13.021364 4.213833 8 7 0 -0.479515 7.326003 6.511645 9 7 0 3.574675 4.013539 12.030634 10 6 0 2.969235 12.138436 4.854000 11 6 0 0.981905 12.445076 4.312218 12 6 0 0.046764 10.313267 5.239724 13 6 0 0.063703 9.133609 4.237817 14 6 0 -1.257062 8.317700 4.394706 15 6 0 -1.259719 7.087777 3.486257 16 6 0 -1.426518 7.894091 5.823189 17 6 0 -2.170244 7.374714 8.071352 18 6 0 -0.876688 7.028107 7.795297 19 6 0 2.819471 4.524413 11.314628 20 6 0 0.069471 6.386036 8.712876 21 6 0 -0.207185 6.275894 10.079592 22 6 0 0.688077 5.664636 10.935345 23 6 0 1.889305 5.153263 10.433631 24 6 0 2.179096 5.260983 9.070872 25 6 0 1.273996 5.871967 8.223281 26 6 0 0.190964 9.630619 2.810351 27 6 0 1.220296 9.175143 1.993039 28 6 0 1.315244 9.631999 0.691708 29 6 0 0.419257 10.535686 0.152279 30 6 0 -0.609693 11.000327 0.959607 31 6 0 -0.701803 10.541732 2.258289 32 1 0 4.029146 12.288307 4.975964 33 1 0 0.044353 12.819372 3.936211 34 1 0 0.998553 7.859057 5.327136 35 1 0 -2.084892 8.972575 4.124037 36 1 0 -2.727246 7.231584 8.980882 37 1 0 -1.123539 6.681853 10.483696 38 1 0 0.467879 5.586024 11.989902 39 1 0 3.106937 4.865033 8.684433 40 1 0 1.491787 5.950248 7.168710 41 1 0 1.938751 8.470440 2.379768 42 1 0 0.529053 10.867694 -0.869142 43 1 0 -1.335767 11.712411 0.596550 44 1 0 -0.907752 10.831035 5.207150 45 1 0 0.197795 9.919841 6.242131 46 1 0 -0.407949 6.452251 3.720831 47 1 0 -2.174155 6.514498 3.626859 48 1 0 -1.195231 7.385579 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846139 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648628 4.215631 4.783234 0.000000 5 N 5.381571 3.407036 5.619112 3.011398 0.000000 6 N 6.198062 4.673022 5.734202 3.115616 1.348595 7 N 7.487690 4.506747 5.763462 4.814835 2.185673 8 N 2.551168 5.225244 7.393335 2.797032 4.522044 9 N 9.328764 12.570236 13.221981 9.008065 10.429918 10 C 7.361500 5.135419 5.788733 4.236679 2.076638 11 C 6.298682 3.293730 5.633382 4.137111 1.342892 12 C 3.966439 2.905166 5.892344 2.415088 1.442020 13 C 3.993421 2.856768 4.868558 1.404578 2.493483 14 C 2.844355 3.065992 5.789477 2.437134 3.822977 15 C 3.753224 3.991308 5.464704 2.908127 5.033179 16 C 1.731540 4.205258 7.104996 2.957269 4.300237 17 C 1.712111 6.241063 9.475711 4.993816 5.949976 18 C 2.538531 6.273899 8.763295 4.101136 5.465144 19 C 8.172123 11.460028 12.314823 7.979501 9.425287 20 C 3.975686 7.546531 9.492260 4.775294 6.240483 21 C 4.688786 8.629811 10.860235 6.111185 7.261988 22 C 6.060151 9.845226 11.672952 6.988385 8.196783 23 C 6.749432 10.108647 11.262236 6.771914 8.244769 24 C 6.283865 9.207808 9.951319 5.598019 7.363327 25 C 4.971699 7.898454 8.994510 4.464866 6.312494 26 C 5.203112 2.364142 3.615168 2.348881 2.871528 27 C 6.352071 3.613875 2.343240 2.639156 3.661610 28 C 7.502476 4.066980 1.343608 4.020334 4.603980 29 C 7.739059 3.611814 2.347022 4.929684 4.932183 30 C 6.831219 2.344210 3.602363 4.780324 4.372396 31 C 5.528767 1.356124 4.054720 3.668715 3.338863 32 H 8.279913 6.181703 6.175727 4.913407 3.114795 33 H 6.213020 2.659732 5.877811 4.676264 2.126067 34 H 4.143997 4.754262 5.716676 0.972230 3.444614 35 H 2.843828 2.358540 6.089392 3.348357 4.012910 36 H 2.442866 7.130240 10.549196 6.050946 6.849831 37 H 4.411146 8.645058 11.383998 6.626901 7.504416 38 H 6.753997 10.702900 12.724804 8.014662 9.053531 39 H 7.106641 9.646492 9.796279 5.765393 7.683446 40 H 4.914387 7.286567 7.974239 3.589138 5.780492 41 H 6.502123 4.497759 2.584041 2.246687 3.928512 42 H 8.763005 4.498326 2.586835 5.969253 5.892002 43 H 7.266516 2.557343 4.498979 5.744433 5.025216 44 H 3.697125 2.323003 6.408457 3.345427 2.051627 45 H 3.623278 3.890637 6.706699 2.570731 2.056937 46 H 4.224691 4.805279 5.410872 2.565144 5.211976 47 H 3.539116 4.577215 6.402254 3.902244 5.932044 48 H 4.648288 3.725415 4.679280 3.269550 5.180949 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846357 6.685960 0.000000 9 N 9.802463 12.009787 7.607109 0.000000 10 C 1.318864 1.356005 6.148265 10.857466 0.000000 11 C 2.201574 1.318223 5.760047 11.721229 2.082555 12 C 2.439448 3.586974 3.289148 9.912072 3.467111 13 C 3.200920 4.418590 2.955134 9.963434 4.225018 14 C 4.644594 5.818652 2.463630 10.008940 5.715816 15 C 5.692940 6.888726 3.133439 10.287306 6.727847 16 C 4.969145 6.462697 1.301349 8.865832 6.186795 17 C 6.457525 8.096022 2.300788 7.744514 7.710943 18 C 5.735015 7.614994 1.376318 6.844000 7.039731 19 C 8.877256 11.092786 6.465359 1.159305 9.986765 20 C 6.213902 8.285740 2.455676 5.377984 7.509304 21 C 7.218201 9.248144 3.729228 4.819468 8.471473 22 C 7.961606 10.073567 4.867498 3.501175 9.170416 23 C 7.824763 10.033345 5.070905 2.586476 9.005063 24 C 6.909031 9.155031 4.228731 3.501992 8.105904 25 C 6.045587 8.245034 2.849337 4.821080 7.313995 26 C 3.629052 4.166223 4.411391 11.314358 4.264321 27 C 4.008849 4.540351 5.169766 11.529899 4.474929 28 C 4.973185 4.961101 6.512330 12.854702 5.132503 29 C 5.561704 5.071178 7.179930 13.913676 5.583671 30 C 5.291016 4.729124 6.659034 13.743791 5.410205 31 C 4.375660 4.264047 5.336792 12.506169 4.771131 32 H 2.094341 2.144582 6.878284 10.883322 1.077380 33 H 3.224491 2.146678 6.089696 12.470989 3.140214 34 H 3.489365 5.407931 1.967712 8.146244 4.735032 35 H 5.065449 5.869304 3.314982 10.914990 6.008304 36 H 7.344602 8.953475 3.340410 7.705258 8.576610 37 H 7.610765 9.502870 4.075155 5.620154 8.844126 38 H 8.829075 10.891571 5.825495 3.482319 10.005597 39 H 7.090294 9.348918 4.862101 3.484377 8.221531 40 H 5.507762 7.693052 2.492082 5.632723 6.770111 41 H 3.959266 4.911738 4.922413 10.755437 4.542897 42 H 6.473377 5.757257 8.248442 14.921778 6.350088 43 H 6.046214 5.200216 7.413642 14.632954 6.069631 44 H 3.282812 3.900793 3.764351 10.636274 4.106707 45 H 2.614783 4.194881 2.694324 8.932776 3.811816 46 H 5.622767 7.071642 2.925271 9.532127 6.709854 47 H 6.653366 7.842080 3.442722 10.484621 7.719392 48 H 5.883874 6.795916 4.133260 11.228480 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696276 2.529092 1.560365 0.000000 15 C 5.865812 3.896836 2.549846 1.529051 0.000000 16 C 5.366098 2.891956 2.504110 1.499575 2.477744 17 C 7.055191 4.644173 4.772863 3.903954 4.683427 18 C 6.702967 4.263331 4.239473 3.656741 4.326441 19 C 10.730671 8.837601 8.883704 8.882143 9.192062 20 C 7.543891 5.242751 5.251222 4.913004 5.438449 21 C 8.528503 6.307868 6.508936 6.130999 6.725998 22 C 9.482960 7.379780 7.568388 7.321358 7.829952 23 C 9.563765 7.549653 7.587099 7.508788 7.869224 24 C 8.699957 6.689552 6.544504 6.558752 6.808123 25 C 7.654247 5.489340 5.290278 5.200563 5.507931 26 C 3.286695 2.527580 1.516864 2.516091 3.004559 27 C 4.015954 3.635034 2.525562 3.555350 3.568931 28 C 4.597022 4.770495 3.793368 4.696417 4.573074 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384335 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122629 4.453057 5.120714 6.636834 7.565502 33 H 1.077257 2.824839 3.698134 4.708391 5.895273 34 H 4.697011 2.633759 1.919646 2.483460 3.013884 35 H 4.636694 2.754301 2.157624 1.089691 2.154097 36 H 7.920526 5.584637 5.822693 4.937013 5.689044 37 H 8.702573 6.485061 6.814077 6.306316 7.010525 38 H 10.308135 8.251610 8.534842 8.253756 8.806352 39 H 9.004948 7.135400 6.874184 7.026177 7.143480 40 H 7.113531 4.984477 4.556681 4.566848 4.735527 41 H 4.521907 3.892939 2.721754 3.781075 3.655993 42 H 5.435043 6.152905 5.413376 6.115617 6.037962 43 H 4.440112 5.042625 4.676277 5.094727 5.453754 44 H 2.641371 1.086391 2.182793 2.664382 4.134892 45 H 3.273562 1.087388 2.157177 2.845425 4.211861 46 H 6.180241 4.173876 2.771175 2.157545 1.088315 47 H 6.752940 4.686626 3.498717 2.163836 1.088398 48 H 5.817123 4.236191 2.805021 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598508 5.684696 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714054 3.015632 2.496411 3.708590 1.398779 22 C 5.964572 4.392814 3.763967 2.446795 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937981 3.753350 2.446846 2.417524 25 C 4.140315 3.760867 2.478967 3.709558 1.398160 26 C 3.835228 6.192136 5.723866 10.261828 6.736607 27 C 4.828745 7.189103 6.532481 10.539387 7.366120 28 C 6.072041 8.467769 7.876916 11.882616 8.742275 29 C 6.522587 8.911172 8.508720 12.903274 9.519757 30 C 5.828408 8.133715 7.910530 12.685547 9.047990 31 C 4.499303 6.780710 6.560076 11.429119 7.715333 32 H 7.056288 8.494543 7.725642 10.095545 8.029965 33 H 5.475632 7.186664 7.019944 11.443281 8.012801 34 H 2.475533 4.219785 3.209179 7.091238 3.807390 35 H 2.117475 4.259313 4.326530 9.774637 5.691125 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825105 2.719384 2.721822 4.570812 2.155594 38 H 6.851588 5.051152 4.634887 2.667020 3.396711 39 H 6.157445 5.875628 4.619386 2.667693 3.397125 40 H 3.755724 4.031667 2.676578 4.580872 2.144142 41 H 4.849161 7.104829 6.271760 9.807065 6.924392 42 H 7.579833 9.970935 9.580764 13.925785 10.588274 43 H 6.473451 8.682433 8.600896 13.557674 9.809165 44 H 3.045367 4.663014 4.600188 9.537660 5.744832 45 H 2.630128 3.928274 3.453833 7.855829 4.313795 46 H 2.745232 4.783687 4.141570 8.473403 5.015260 47 H 2.699278 4.526976 4.395804 9.380753 5.560389 48 H 3.427759 5.713906 5.375405 10.150901 6.475472 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015895 9.054926 9.002526 7.889265 6.678341 27 C 8.708369 9.621422 9.373723 8.144671 7.051934 28 C 10.085317 11.002973 10.737490 9.490122 8.418084 29 C 10.820805 11.835283 11.697765 10.510035 9.360659 30 C 10.278931 11.387237 11.410096 10.320370 9.088968 31 C 8.922713 10.050330 10.128457 9.088298 7.828896 32 H 8.952241 9.515776 9.234386 8.341117 7.700996 33 H 8.978949 10.029582 10.217120 9.383556 8.255752 34 H 5.152286 6.030248 5.847311 4.707359 3.523074 35 H 6.801949 8.063854 8.378088 7.511903 6.140008 36 H 2.910535 4.235526 5.267109 5.288058 4.293304 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289051 9.090359 8.710385 7.424907 6.429666 42 H 11.895439 12.901280 12.738040 11.530903 10.401172 43 H 10.988972 12.147519 12.255271 11.215584 9.954330 44 H 6.706773 7.877218 8.208332 7.448655 6.200760 45 H 5.307398 6.354007 6.568877 5.799335 4.633406 46 H 6.364374 7.339675 7.212935 6.060929 4.841253 47 H 6.750087 7.894847 8.043433 7.082328 5.781841 48 H 7.781502 8.868934 8.853000 7.736392 6.466829 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145801 5.725040 6.274625 6.269676 33 H 3.384850 4.294086 4.722426 4.435530 3.549208 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037526 36 H 7.235107 8.257752 9.529645 9.937898 9.111988 37 H 8.324864 9.154306 10.513518 11.134201 10.470030 38 H 10.034919 10.648248 12.030675 12.830855 12.334637 39 H 8.106698 8.179928 9.477225 10.591392 10.541732 40 H 5.850860 6.104197 7.452383 8.450258 8.274810 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124917 5.452023 46 H 3.360013 3.612559 4.717603 5.485733 5.324477 47 H 3.996334 4.612017 5.523571 5.913413 5.448343 48 H 2.664201 3.039443 3.796027 4.215350 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728713 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378296 5.239265 0.000000 35 H 2.802892 7.007233 4.400775 3.492134 0.000000 36 H 7.762265 9.341234 8.022085 5.255964 5.199290 37 H 9.095814 9.397744 9.050010 5.699052 6.827655 38 H 10.983236 10.334338 10.833404 7.059798 8.936286 39 H 9.382256 8.349144 9.756872 4.967989 8.038918 40 H 7.071477 7.170587 7.728453 2.697819 5.585439 41 H 3.358204 5.068144 4.992441 3.153528 4.414105 42 H 3.376697 6.959458 5.209164 6.904070 5.946093 43 H 2.129267 6.949332 3.779343 6.532674 4.528913 44 H 2.970167 5.152674 2.544657 3.532852 2.452074 45 H 4.131225 4.678894 3.707842 2.392752 3.254888 46 H 4.353071 7.437924 6.386799 2.556866 3.053972 47 H 4.501046 8.581253 6.690958 3.842506 2.509441 48 H 3.199727 7.599709 5.770404 3.655838 2.478264 36 37 38 39 40 36 H 0.000000 37 H 2.265509 0.000000 38 H 4.687312 2.449921 0.000000 39 H 6.302867 4.943189 4.290755 0.000000 40 H 4.767183 4.285361 4.942160 2.466540 0.000000 41 H 8.178081 8.845921 10.140907 7.356114 5.430019 42 H 10.993078 12.212258 13.901611 11.573600 9.471811 43 H 9.607864 11.095369 13.061173 11.490782 9.186450 44 H 5.523374 6.715967 8.683791 7.987641 5.781660 45 H 4.825283 5.497396 7.203596 6.322898 4.276755 46 H 5.801262 6.804494 8.360321 6.285780 3.968485 47 H 5.430072 6.938877 8.819461 7.495981 5.128569 48 H 6.718441 8.073485 9.858038 7.989933 5.623970 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243963 4.713561 0.000000 45 H 4.477671 7.181807 6.118636 1.767398 0.000000 46 H 3.373209 6.437543 6.187993 4.651096 4.329903 47 H 4.721964 6.817014 6.074863 4.767975 4.905319 48 H 3.317009 5.104609 4.705760 4.427636 4.775943 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0703999 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4765590555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4367118610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 -0.000025 0.000029 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3465 3385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 0.000004785 0.000001716 2 9 0.000002521 0.000003746 0.000001747 3 9 -0.000002185 -0.000001640 -0.000000833 4 8 -0.000001029 -0.000000845 -0.000000353 5 7 0.000004176 -0.000001367 0.000000349 6 7 0.000003785 -0.000003110 -0.000000551 7 7 0.000006236 -0.000002558 -0.000000111 8 7 -0.000001125 0.000001019 0.000000144 9 7 -0.000003315 -0.000006679 -0.000002884 10 6 0.000005215 -0.000004042 -0.000000509 11 6 0.000005590 -0.000000333 0.000000886 12 6 0.000002713 0.000000606 0.000000516 13 6 0.000000556 0.000000584 0.000000341 14 6 -0.000000976 0.000002765 0.000000926 15 6 -0.000003287 0.000002965 0.000000421 16 6 -0.000001055 0.000002566 0.000000691 17 6 -0.000000387 0.000003259 0.000001221 18 6 -0.000001064 0.000001298 0.000000148 19 6 -0.000003223 -0.000005191 -0.000002544 20 6 -0.000001486 -0.000000374 -0.000000299 21 6 -0.000000928 -0.000000325 -0.000000220 22 6 -0.000001256 -0.000001921 -0.000000914 23 6 -0.000002407 -0.000003706 -0.000001672 24 6 -0.000003131 -0.000003797 -0.000001703 25 6 -0.000002487 -0.000002140 -0.000001169 26 6 0.000000139 0.000000800 0.000000244 27 6 -0.000000912 -0.000000452 -0.000000364 28 6 -0.000000656 -0.000000450 -0.000000407 29 6 0.000000051 0.000001174 0.000000490 30 6 0.000001345 0.000002584 0.000001105 31 6 0.000001469 0.000002428 0.000001088 32 1 0.000005561 -0.000005608 -0.000001077 33 1 0.000005781 0.000000702 0.000001105 34 1 -0.000001115 -0.000001005 -0.000000572 35 1 -0.000000010 0.000004104 0.000001452 36 1 -0.000000081 0.000003880 0.000001390 37 1 -0.000000079 0.000001063 0.000000358 38 1 -0.000000939 -0.000001813 -0.000000822 39 1 -0.000003943 -0.000005120 -0.000002435 40 1 -0.000003099 -0.000002237 -0.000001274 41 1 -0.000001813 -0.000001736 -0.000000902 42 1 0.000000145 0.000001268 0.000000451 43 1 0.000002269 0.000003799 0.000001716 44 1 0.000003387 0.000001907 0.000001306 45 1 0.000002655 0.000000054 0.000000421 46 1 -0.000004216 0.000001558 -0.000000041 47 1 -0.000004159 0.000004394 0.000000841 48 1 -0.000003425 0.000003144 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006679 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000065 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 68 DE= 7.69D-11 DEPred=-3.54D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00233 0.00265 0.00289 0.00672 Eigenvalues --- 0.00834 0.01150 0.01406 0.01596 0.01693 Eigenvalues --- 0.01835 0.01895 0.01940 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02281 0.02291 Eigenvalues --- 0.02304 0.02314 0.02318 0.02345 0.02519 Eigenvalues --- 0.02622 0.02774 0.03698 0.03968 0.04684 Eigenvalues --- 0.04776 0.04997 0.05413 0.05455 0.05601 Eigenvalues --- 0.05699 0.05920 0.05983 0.06531 0.06918 Eigenvalues --- 0.07537 0.08256 0.08402 0.09592 0.12930 Eigenvalues --- 0.15097 0.15114 0.15847 0.15899 0.15982 Eigenvalues --- 0.15996 0.16002 0.16003 0.16009 0.16022 Eigenvalues --- 0.16027 0.16076 0.16104 0.16644 0.17218 Eigenvalues --- 0.19264 0.19809 0.21072 0.22042 0.22056 Eigenvalues --- 0.22746 0.22880 0.23150 0.23786 0.23957 Eigenvalues --- 0.24458 0.24543 0.24694 0.24992 0.25017 Eigenvalues --- 0.25350 0.25596 0.25788 0.26486 0.27113 Eigenvalues --- 0.29484 0.29914 0.30471 0.31627 0.32536 Eigenvalues --- 0.33347 0.34045 0.34774 0.34964 0.35027 Eigenvalues --- 0.35072 0.35137 0.35353 0.35833 0.35943 Eigenvalues --- 0.35955 0.35992 0.36035 0.36072 0.36202 Eigenvalues --- 0.36381 0.36494 0.36576 0.36916 0.38369 Eigenvalues --- 0.39432 0.41205 0.41606 0.42392 0.42768 Eigenvalues --- 0.43073 0.43716 0.46137 0.46280 0.46642 Eigenvalues --- 0.46939 0.47332 0.47611 0.47993 0.48365 Eigenvalues --- 0.48841 0.49326 0.50237 0.52182 0.52708 Eigenvalues --- 0.53399 0.53699 0.54644 0.55639 0.60192 Eigenvalues --- 0.63524 0.67582 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.80185775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51604 0.48396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.742668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102037 6.705065 2 9 0 -1.702561 11.028481 3.033282 3 9 0 2.318818 9.176352 -0.076747 4 8 0 1.178283 8.316393 4.488227 5 7 0 1.080222 11.285390 4.982136 6 7 0 2.363797 11.070260 5.335492 7 7 0 2.163373 13.021381 4.213835 8 7 0 -0.479515 7.325997 6.511642 9 7 0 3.574664 4.013493 12.030613 10 6 0 2.969210 12.138465 4.854020 11 6 0 0.981884 12.445084 4.312210 12 6 0 0.046751 10.313274 5.239723 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257057 8.317696 4.394705 15 6 0 -1.259701 7.087769 3.486261 16 6 0 -1.426515 7.894093 5.823190 17 6 0 -2.170229 7.374749 8.071365 18 6 0 -0.876682 7.028118 7.795300 19 6 0 2.819463 4.524377 11.314612 20 6 0 0.069475 6.386038 8.712875 21 6 0 -0.207160 6.275928 10.079598 22 6 0 0.688097 5.664659 10.935347 23 6 0 1.889302 5.153241 10.433620 24 6 0 2.179072 5.260928 9.070854 25 6 0 1.273977 5.871924 8.223268 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220307 9.175148 1.993046 28 6 0 1.315257 9.632000 0.691713 29 6 0 0.419264 10.535675 0.152276 30 6 0 -0.609693 11.000312 0.959598 31 6 0 -0.701804 10.541722 2.258282 32 1 0 4.029117 12.288347 4.975997 33 1 0 0.044333 12.819365 3.936185 34 1 0 0.998554 7.859064 5.327143 35 1 0 -2.084890 8.972564 4.124029 36 1 0 -2.727226 7.231634 8.980900 37 1 0 -1.123496 6.681923 10.483710 38 1 0 0.467916 5.586072 11.989909 39 1 0 3.106895 4.864942 8.684406 40 1 0 1.491751 5.950180 7.168692 41 1 0 1.938766 8.470453 2.379781 42 1 0 0.529061 10.867680 -0.869146 43 1 0 -1.335772 11.712387 0.596534 44 1 0 -0.907770 10.831034 5.207142 45 1 0 0.197780 9.919852 6.242131 46 1 0 -0.407937 6.452242 3.720852 47 1 0 -2.174141 6.514493 3.626850 48 1 0 -1.195195 7.385567 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846123 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381536 3.407039 5.619115 3.011396 0.000000 6 N 6.198025 4.673028 5.734217 3.115620 1.348595 7 N 7.487654 4.506751 5.763463 4.814832 2.185673 8 N 2.551168 5.225248 7.393332 2.797032 4.522053 9 N 9.328763 12.570248 13.221968 9.008062 10.429945 10 C 7.361462 5.135425 5.788746 4.236680 2.076638 11 C 6.298648 3.293732 5.633378 4.137106 1.342893 12 C 3.966407 2.905167 5.892345 2.415087 1.442020 13 C 3.993408 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753244 3.991306 5.464706 2.908129 5.033180 16 C 1.731539 4.205255 7.104996 2.957268 4.300232 17 C 1.712111 6.241053 9.475708 4.993806 5.949948 18 C 2.538531 6.273898 8.763291 4.101130 5.465137 19 C 8.172123 11.460039 12.314812 7.979498 9.425312 20 C 3.975686 7.546534 9.492253 4.775289 6.240487 21 C 4.688787 8.629806 10.860221 6.111169 7.261968 22 C 6.060152 9.845225 11.672937 6.988371 8.196774 23 C 6.749432 10.108656 11.262226 6.771911 8.244789 24 C 6.283863 9.207824 9.951316 5.598028 7.363371 25 C 4.971697 7.898469 8.994509 4.464876 6.312534 26 C 5.203103 2.364142 3.615168 2.348882 2.871531 27 C 6.352066 3.613875 2.343239 2.639158 3.661612 28 C 7.502473 4.066980 1.343607 4.020335 4.603983 29 C 7.739054 3.611813 2.347022 4.929685 4.932188 30 C 6.831209 2.344210 3.602362 4.780324 4.372401 31 C 5.528756 1.356124 4.054720 3.668715 3.338867 32 H 8.279875 6.181711 6.175748 4.913410 3.114795 33 H 6.212988 2.659726 5.877793 4.676254 2.126066 34 H 4.143987 4.754263 5.716675 0.972230 3.444620 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130227 10.549193 6.050935 6.849796 37 H 4.411149 8.645043 11.383979 6.626877 7.504372 38 H 6.753999 10.702894 12.724784 8.014643 9.053509 39 H 7.106639 9.646516 9.796282 5.765412 7.683512 40 H 4.914383 7.286589 7.974247 3.589167 5.780558 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892007 43 H 7.266505 2.557343 4.498978 5.744434 5.025221 44 H 3.697088 2.323004 6.408458 3.345426 2.051628 45 H 3.623241 3.890638 6.706700 2.570729 2.056936 46 H 4.224700 4.805285 5.410890 2.565154 5.211983 47 H 3.539152 4.577204 6.402250 3.902250 5.932043 48 H 4.648310 3.725416 4.679271 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685969 0.000000 9 N 9.802490 12.009822 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857497 0.000000 11 C 2.201574 1.318223 5.760056 11.721262 2.082555 12 C 2.439447 3.586973 3.289158 9.912094 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692946 6.888726 3.133428 10.287284 6.727851 16 C 4.969140 6.462693 1.301350 8.865831 6.186791 17 C 6.457491 8.095993 2.300788 7.744513 7.710910 18 C 5.735004 7.614987 1.376318 6.843999 7.039720 19 C 8.877279 11.092816 6.465357 1.159306 9.986792 20 C 6.213901 8.285744 2.455675 5.377983 7.509304 21 C 7.218170 9.248121 3.729227 4.819468 8.471442 22 C 7.961587 10.073556 4.867497 3.501175 9.170397 23 C 7.824779 10.033368 5.070904 2.586476 9.005082 24 C 6.909081 9.155082 4.228731 3.501991 8.105956 25 C 6.045631 8.245078 2.849337 4.821079 7.314040 26 C 3.629062 4.166223 4.411392 11.314359 4.264329 27 C 4.008861 4.540351 5.169765 11.529893 4.474939 28 C 4.973200 4.961103 6.512329 12.854695 5.132516 29 C 5.561719 5.071184 7.179929 13.913673 5.583686 30 C 5.291029 4.729130 6.659034 13.743794 5.410218 31 C 4.375670 4.264051 5.336794 12.506175 4.771140 32 H 2.094341 2.144582 6.878291 10.883352 1.077380 33 H 3.224491 2.146679 6.089704 12.471022 3.140215 34 H 3.489375 5.407936 1.967711 8.146243 4.735040 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344560 8.953437 3.340411 7.705258 8.576567 37 H 7.610707 9.502819 4.075153 5.620154 8.844066 38 H 8.829039 10.891543 5.825493 3.482319 10.005560 39 H 7.090373 9.348997 4.862101 3.484376 8.221615 40 H 5.507840 7.693123 2.492082 5.632723 6.770189 41 H 3.959277 4.911735 4.922411 10.755427 4.542905 42 H 6.473394 5.757264 8.248441 14.921774 6.350106 43 H 6.046227 5.200225 7.413643 14.632960 6.069645 44 H 3.282812 3.900794 3.764360 10.636298 4.106707 45 H 2.614778 4.194881 2.694337 8.932802 3.811813 46 H 5.622781 7.071651 2.925249 9.532090 6.709867 47 H 6.653372 7.842077 3.442720 10.484608 7.719395 48 H 5.883872 6.795910 4.133247 11.228449 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477745 17 C 7.055165 4.644150 4.772853 3.903954 4.683438 18 C 6.702962 4.263326 4.239469 3.656740 4.326439 19 C 10.730700 8.837621 8.883707 8.882139 9.192042 20 C 7.543897 5.242756 5.251221 4.913002 5.438440 21 C 8.528486 6.307855 6.508925 6.130996 6.725996 22 C 9.482954 7.379775 7.568380 7.321354 7.829945 23 C 9.563788 7.549669 7.587102 7.508784 7.869206 24 C 8.700003 6.689587 6.544517 6.558749 6.808097 25 C 7.654288 5.489373 5.290291 5.200560 5.507907 26 C 3.286692 2.527580 1.516864 2.516092 3.004559 27 C 4.015950 3.635035 2.525563 3.555351 3.568933 28 C 4.597018 4.770496 3.793368 4.696418 4.573075 29 C 4.611663 5.105912 4.334036 5.072247 5.081578 30 C 3.982524 4.384337 3.832071 4.406299 4.702609 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120719 6.636837 7.565509 33 H 1.077257 2.824838 3.698125 4.708384 5.895264 34 H 4.697014 2.633765 1.919647 2.483458 3.013877 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920494 5.584609 5.822682 4.937015 5.689058 37 H 8.702532 6.485028 6.814057 6.306313 7.010532 38 H 10.308116 8.251595 8.534830 8.253752 8.806348 39 H 9.005016 7.135450 6.874205 7.026174 7.143446 40 H 7.113594 4.984530 4.556707 4.566846 4.735492 41 H 4.521902 3.892939 2.721754 3.781076 3.655996 42 H 5.435044 6.152907 5.413376 6.115616 6.037960 43 H 4.440115 5.042627 4.676277 5.094725 5.453751 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498717 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261829 6.736605 27 C 4.828744 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522585 8.911167 8.508716 12.903271 9.519753 30 C 5.828406 8.133708 7.910527 12.685549 9.047989 31 C 4.499301 6.780702 6.560073 11.429124 7.715332 32 H 7.056283 8.494507 7.725629 10.095570 8.029962 33 H 5.475627 7.186643 7.019941 11.443310 8.012809 34 H 2.475530 4.219775 3.209171 7.091237 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825104 2.719388 2.721823 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667693 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924385 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682425 8.600893 13.557679 9.809165 44 H 3.045363 4.662990 4.600184 9.537681 5.744838 45 H 2.630123 3.928245 3.453828 7.855853 4.313801 46 H 2.745225 4.783686 4.141556 8.473368 5.015237 47 H 2.699287 4.527004 4.395815 9.380743 5.560393 48 H 3.427759 5.713917 5.375401 10.150872 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002526 7.889275 6.678350 27 C 8.708356 9.621410 9.373718 8.144674 7.051939 28 C 10.085304 11.002961 10.737484 9.490124 8.418087 29 C 10.820794 11.835273 11.697762 10.510039 9.360664 30 C 10.278922 11.387231 11.410097 10.320379 9.088976 31 C 8.922704 10.050324 10.128460 9.088310 7.828907 32 H 8.952205 9.515751 9.234403 8.341172 7.701043 33 H 8.978939 10.029582 10.217144 9.383598 8.255788 34 H 5.152272 6.030236 5.847309 4.707368 3.523085 35 H 6.801950 8.063854 8.378089 7.511904 6.140009 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289036 9.090344 8.710376 7.424908 6.429668 42 H 11.895428 12.901270 12.738037 11.530906 10.401176 43 H 10.988965 12.147514 12.255275 11.215594 9.954339 44 H 6.706763 7.877217 8.208350 7.448688 6.200791 45 H 5.307383 6.354003 6.568897 5.799377 4.633446 46 H 6.364358 7.339653 7.212903 6.060889 4.841214 47 H 6.750103 7.894856 8.043426 7.082307 5.781823 48 H 7.781496 8.868922 8.852975 7.736359 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725060 6.274646 6.269694 33 H 3.384836 4.294069 4.722409 4.435514 3.549194 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235098 8.257746 9.529640 9.937892 9.111979 37 H 8.324846 9.154287 10.513500 11.134184 10.470014 38 H 10.034905 10.648231 12.030658 12.830841 12.334626 39 H 8.106715 8.179938 9.477233 10.591403 10.541748 40 H 5.850880 6.104212 7.452395 8.450271 8.274826 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360026 3.612576 4.717620 5.485747 5.324488 47 H 3.996329 4.612015 5.523565 5.913402 5.448330 48 H 2.664194 3.039432 3.796018 4.215344 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728725 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378305 5.239264 0.000000 35 H 2.802890 7.007235 4.400767 3.492132 0.000000 36 H 7.762255 9.341187 8.022059 5.255953 5.199291 37 H 9.095798 9.397676 9.049978 5.699030 6.827654 38 H 10.983226 10.334292 10.833393 7.059782 8.936286 39 H 9.382275 8.349236 9.756933 4.968007 8.038920 40 H 7.071496 7.170670 7.728507 2.697848 5.585440 41 H 3.358203 5.068158 4.992425 3.153527 4.414105 42 H 3.376697 6.959481 5.209150 6.904070 5.946091 43 H 2.129267 6.949349 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532856 2.452072 45 H 4.131225 4.678890 3.707844 2.392757 3.254887 46 H 4.353081 7.437941 6.386797 2.556860 3.053972 47 H 4.501036 8.581259 6.690944 3.842507 2.509436 48 H 3.199724 7.599709 5.770389 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178075 8.845900 10.140887 7.356122 5.430033 42 H 10.993072 12.212241 13.901597 11.573610 9.471822 43 H 9.607855 11.095354 13.061164 11.490799 9.186467 44 H 5.523346 6.715938 8.683781 7.987687 5.781705 45 H 4.825249 5.497358 7.203580 6.322956 4.276818 46 H 5.801263 6.804486 8.360303 6.285733 3.968435 47 H 5.430106 6.938907 8.819478 7.495948 5.128534 48 H 6.718457 8.073488 9.858030 7.989891 5.623930 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373227 6.437556 6.188002 4.651098 4.329903 47 H 4.721966 6.817002 6.074848 4.767971 4.905321 48 H 3.316997 5.104603 4.705758 4.427634 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768056868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369584857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000006 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2351 2180. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004682 0.000001710 2 9 0.000002565 0.000003771 0.000001743 3 9 -0.000002030 -0.000001729 -0.000000969 4 8 -0.000000888 -0.000001103 -0.000000499 5 7 0.000003963 -0.000001000 0.000000269 6 7 0.000003879 -0.000003144 -0.000000504 7 7 0.000006320 -0.000002568 0.000000164 8 7 -0.000001215 0.000001010 0.000000108 9 7 -0.000003446 -0.000006597 -0.000002980 10 6 0.000005303 -0.000003884 -0.000000625 11 6 0.000005498 -0.000000757 0.000000608 12 6 0.000002694 0.000000486 0.000000585 13 6 0.000000276 0.000000753 0.000000253 14 6 -0.000000914 0.000002716 0.000000826 15 6 -0.000003322 0.000003006 0.000000575 16 6 -0.000000853 0.000002704 0.000000753 17 6 -0.000000398 0.000003270 0.000001067 18 6 -0.000001075 0.000001279 0.000000424 19 6 -0.000002679 -0.000005522 -0.000002093 20 6 -0.000001517 -0.000000411 -0.000000320 21 6 -0.000000958 -0.000000286 -0.000000334 22 6 -0.000001578 -0.000001840 -0.000000879 23 6 -0.000002575 -0.000003579 -0.000001764 24 6 -0.000003031 -0.000003733 -0.000001997 25 6 -0.000002642 -0.000002118 -0.000001191 26 6 0.000000260 0.000000890 0.000000339 27 6 -0.000000938 -0.000000525 -0.000000303 28 6 -0.000000936 -0.000000361 -0.000000213 29 6 0.000000193 0.000001205 0.000000423 30 6 0.000001343 0.000002587 0.000001163 31 6 0.000001363 0.000002374 0.000001097 32 1 0.000005576 -0.000005630 -0.000001126 33 1 0.000005830 0.000000840 0.000001246 34 1 -0.000001089 -0.000000985 -0.000000550 35 1 -0.000000042 0.000004080 0.000001458 36 1 -0.000000027 0.000003873 0.000001359 37 1 -0.000000061 0.000001010 0.000000347 38 1 -0.000000933 -0.000001847 -0.000000764 39 1 -0.000003859 -0.000005112 -0.000002425 40 1 -0.000003044 -0.000002210 -0.000001287 41 1 -0.000001792 -0.000001728 -0.000000905 42 1 0.000000142 0.000001266 0.000000462 43 1 0.000002262 0.000003806 0.000001717 44 1 0.000003439 0.000002013 0.000001251 45 1 0.000002607 0.000000009 0.000000437 46 1 -0.000004180 0.000001577 -0.000000115 47 1 -0.000004142 0.000004343 0.000000898 48 1 -0.000003437 0.000003120 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006597 RMS 0.000002402 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 0.000000039 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 69 DE= -5.64D-11 DEPred=-2.74D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00261 0.00266 0.00314 0.00689 Eigenvalues --- 0.00833 0.01146 0.01395 0.01587 0.01694 Eigenvalues --- 0.01830 0.01886 0.01938 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02293 Eigenvalues --- 0.02304 0.02312 0.02317 0.02343 0.02515 Eigenvalues --- 0.02616 0.02777 0.03704 0.03971 0.04683 Eigenvalues --- 0.04828 0.04986 0.05419 0.05460 0.05599 Eigenvalues --- 0.05700 0.05903 0.06010 0.06528 0.06902 Eigenvalues --- 0.07529 0.08187 0.08442 0.09593 0.12918 Eigenvalues --- 0.15099 0.15138 0.15861 0.15896 0.15983 Eigenvalues --- 0.15997 0.16002 0.16003 0.16010 0.16024 Eigenvalues --- 0.16029 0.16079 0.16110 0.16671 0.17222 Eigenvalues --- 0.19255 0.19773 0.21238 0.22032 0.22051 Eigenvalues --- 0.22716 0.22892 0.23135 0.23794 0.23954 Eigenvalues --- 0.24467 0.24538 0.24703 0.24993 0.25019 Eigenvalues --- 0.25359 0.25601 0.25795 0.26490 0.27158 Eigenvalues --- 0.29510 0.29938 0.30482 0.31617 0.32577 Eigenvalues --- 0.33352 0.34061 0.34765 0.34965 0.35028 Eigenvalues --- 0.35083 0.35141 0.35347 0.35832 0.35942 Eigenvalues --- 0.35955 0.35993 0.36036 0.36075 0.36206 Eigenvalues --- 0.36382 0.36493 0.36575 0.36916 0.38253 Eigenvalues --- 0.39413 0.41258 0.41587 0.42358 0.42778 Eigenvalues --- 0.43081 0.43724 0.46134 0.46272 0.46654 Eigenvalues --- 0.46931 0.47332 0.47614 0.48015 0.48366 Eigenvalues --- 0.48842 0.49357 0.50298 0.52112 0.52689 Eigenvalues --- 0.53393 0.53705 0.54646 0.55624 0.60167 Eigenvalues --- 0.63544 0.67354 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.29304762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65869 0.34131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 -0.00000 0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 0.00000 -0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 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0.00449 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.986472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102023 6.705060 2 9 0 -1.702556 11.028487 3.033290 3 9 0 2.318810 9.176352 -0.076753 4 8 0 1.178281 8.316384 4.488221 5 7 0 1.080229 11.285383 4.982135 6 7 0 2.363807 11.070247 5.335478 7 7 0 2.163379 13.021376 4.213836 8 7 0 -0.479515 7.325997 6.511642 9 7 0 3.574668 4.013515 12.030623 10 6 0 2.969218 12.138453 4.854007 11 6 0 0.981889 12.445082 4.312218 12 6 0 0.046758 10.313268 5.239724 13 6 0 0.063704 9.133609 4.237818 14 6 0 -1.257059 8.317696 4.394704 15 6 0 -1.259708 7.087771 3.486258 16 6 0 -1.426517 7.894090 5.823188 17 6 0 -2.170235 7.374735 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819466 4.524394 11.314620 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207170 6.275918 10.079596 22 6 0 0.688090 5.664653 10.935347 23 6 0 1.889303 5.153251 10.433625 24 6 0 2.179081 5.260948 9.070861 25 6 0 1.273983 5.871939 8.223273 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993042 28 6 0 1.315252 9.632001 0.691711 29 6 0 0.419262 10.535682 0.152278 30 6 0 -0.609692 11.000320 0.959603 31 6 0 -0.701802 10.541727 2.258287 32 1 0 4.029128 12.288331 4.975975 33 1 0 0.044336 12.819369 3.936205 34 1 0 0.998553 7.859058 5.327138 35 1 0 -2.084890 8.972568 4.124031 36 1 0 -2.727234 7.231615 8.980892 37 1 0 -1.123511 6.681901 10.483705 38 1 0 0.467903 5.586059 11.989907 39 1 0 3.106910 4.864975 8.684417 40 1 0 1.491763 5.950203 7.168698 41 1 0 1.938760 8.470447 2.379775 42 1 0 0.529059 10.867690 -0.869142 43 1 0 -1.335768 11.712400 0.596544 44 1 0 -0.907762 10.831030 5.207149 45 1 0 0.197790 9.919844 6.242131 46 1 0 -0.407945 6.452242 3.720845 47 1 0 -2.174149 6.514497 3.626848 48 1 0 -1.195204 7.385571 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846127 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648623 4.215631 4.783235 0.000000 5 N 5.381548 3.407035 5.619113 3.011398 0.000000 6 N 6.198041 4.673021 5.734205 3.115618 1.348595 7 N 7.487665 4.506745 5.763464 4.814837 2.185673 8 N 2.551168 5.225245 7.393334 2.797032 4.522049 9 N 9.328764 12.570240 13.221975 9.008063 10.429932 10 C 7.361477 5.135418 5.788736 4.236682 2.076638 11 C 6.298658 3.293728 5.633384 4.137112 1.342893 12 C 3.966419 2.905166 5.892345 2.415087 1.442020 13 C 3.993413 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753237 3.991307 5.464706 2.908128 5.033179 16 C 1.731539 4.205255 7.104996 2.957269 4.300234 17 C 1.712111 6.241055 9.475710 4.993810 5.949957 18 C 2.538531 6.273896 8.763293 4.101132 5.465139 19 C 8.172123 11.460032 12.314818 7.979499 9.425300 20 C 3.975686 7.546530 9.492257 4.775290 6.240484 21 C 4.688786 8.629805 10.860227 6.111174 7.261973 22 C 6.060152 9.845222 11.672944 6.988376 8.196774 23 C 6.749432 10.108650 11.262232 6.771912 8.244779 24 C 6.283864 9.207816 9.951320 5.598025 7.363354 25 C 4.971697 7.898462 8.994512 4.464872 6.312519 26 C 5.203106 2.364142 3.615168 2.348882 2.871529 27 C 6.352068 3.613875 2.343240 2.639158 3.661611 28 C 7.502474 4.066980 1.343608 4.020335 4.603981 29 C 7.739055 3.611813 2.347022 4.929685 4.932184 30 C 6.831212 2.344210 3.602362 4.780324 4.372396 31 C 5.528759 1.356124 4.054720 3.668715 3.338863 32 H 8.279891 6.181702 6.175732 4.913410 3.114795 33 H 6.212994 2.659727 5.877809 4.676262 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444619 35 H 2.843829 2.358537 6.089391 3.348357 4.012909 36 H 2.442866 7.130230 10.549194 6.050939 6.849808 37 H 4.411148 8.645044 11.383986 6.626885 7.504385 38 H 6.753998 10.702892 12.724793 8.014649 9.053514 39 H 7.106640 9.646506 9.796284 5.765405 7.683487 40 H 4.914385 7.286580 7.974247 3.589156 5.780534 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763001 4.498326 2.586835 5.969254 5.892003 43 H 7.266507 2.557343 4.498979 5.744434 5.025216 44 H 3.697098 2.323005 6.408459 3.345426 2.051628 45 H 3.623256 3.890638 6.706698 2.570729 2.056936 46 H 4.224694 4.805285 5.410889 2.565152 5.211983 47 H 3.539141 4.577206 6.402251 3.902249 5.932043 48 H 4.648303 3.725418 4.679271 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685966 0.000000 9 N 9.802481 12.009807 7.607109 0.000000 10 C 1.318864 1.356005 6.148272 10.857487 0.000000 11 C 2.201574 1.318223 5.760051 11.721246 2.082555 12 C 2.439447 3.586974 3.289153 9.912081 3.467110 13 C 3.200921 4.418590 2.955135 9.963435 4.225019 14 C 4.644595 5.818652 2.463629 10.008937 5.715817 15 C 5.692942 6.888727 3.133433 10.287294 6.727848 16 C 4.969144 6.462695 1.301349 8.865832 6.186794 17 C 6.457507 8.096002 2.300788 7.744514 7.710924 18 C 5.735011 7.614989 1.376318 6.843999 7.039726 19 C 8.877272 11.092804 6.465358 1.159305 9.986784 20 C 6.213904 8.285742 2.455675 5.377984 7.509306 21 C 7.218184 9.248127 3.729227 4.819468 8.471455 22 C 7.961595 10.073557 4.867497 3.501175 9.170405 23 C 7.824775 10.033359 5.070905 2.586476 9.005076 24 C 6.909064 9.155064 4.228731 3.501992 8.105940 25 C 6.045617 8.245063 2.849338 4.821080 7.314026 26 C 3.629054 4.166223 4.411392 11.314358 4.264323 27 C 4.008851 4.540353 5.169766 11.529896 4.474932 28 C 4.973187 4.961103 6.512330 12.854699 5.132506 29 C 5.561706 5.071180 7.179929 13.913674 5.583673 30 C 5.291017 4.729124 6.659034 13.743791 5.410206 31 C 4.375660 4.264047 5.336793 12.506171 4.771131 32 H 2.094341 2.144582 6.878292 10.883345 1.077380 33 H 3.224491 2.146678 6.089699 12.471004 3.140214 34 H 3.489373 5.407938 1.967712 8.146243 4.735040 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344579 8.953449 3.340411 7.705258 8.576585 37 H 7.610730 9.502834 4.075153 5.620154 8.844089 38 H 8.829054 10.891550 5.825494 3.482319 10.005574 39 H 7.090346 9.348970 4.862101 3.484376 8.221587 40 H 5.507814 7.693099 2.492082 5.632723 6.770163 41 H 3.959269 4.911740 4.922413 10.755432 4.542900 42 H 6.473380 5.757259 8.248441 14.921776 6.350091 43 H 6.046215 5.200216 7.413642 14.632956 6.069631 44 H 3.282812 3.900793 3.764353 10.636282 4.106707 45 H 2.614781 4.194881 2.694330 8.932786 3.811815 46 H 5.622777 7.071653 2.925255 9.532104 6.709865 47 H 6.653369 7.842077 3.442725 10.484620 7.719393 48 H 5.883867 6.795910 4.133251 11.228461 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504109 1.499575 2.477744 17 C 7.055171 4.644156 4.772856 3.903954 4.683434 18 C 6.702961 4.263326 4.239470 3.656740 4.326441 19 C 10.730686 8.837609 8.883705 8.882141 9.192051 20 C 7.543892 5.242751 5.251221 4.913003 5.438445 21 C 8.528487 6.307855 6.508928 6.130997 6.725998 22 C 9.482951 7.379772 7.568381 7.321355 7.829949 23 C 9.563776 7.549659 7.587099 7.508786 7.869215 24 C 8.699984 6.689570 6.544511 6.558751 6.808109 25 C 7.654272 5.489358 5.290285 5.200562 5.507917 26 C 3.286696 2.527580 1.516864 2.516091 3.004560 27 C 4.015956 3.635034 2.525562 3.555351 3.568933 28 C 4.597024 4.770495 3.793368 4.696417 4.573075 29 C 4.611665 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077257 2.824838 3.698131 4.708387 5.895269 34 H 4.697016 2.633762 1.919646 2.483459 3.013879 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920502 5.584618 5.822686 4.937014 5.689053 37 H 8.702541 6.485036 6.814063 6.306314 7.010531 38 H 10.308117 8.251596 8.534833 8.253753 8.806351 39 H 9.004991 7.135428 6.874197 7.026175 7.143461 40 H 7.113572 4.984508 4.556697 4.566847 4.735507 41 H 4.521909 3.892939 2.721754 3.781076 3.655995 42 H 5.435046 6.152906 5.413376 6.115616 6.037962 43 H 4.440112 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180250 4.173880 2.771181 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817118 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714054 3.015633 2.496411 3.708590 1.398779 22 C 5.964572 4.392815 3.763967 2.446795 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709558 1.398160 26 C 3.835227 6.192131 5.723863 10.261828 6.736606 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072041 8.467767 7.876914 11.882614 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519755 30 C 5.828407 8.133710 7.910527 12.685547 9.047989 31 C 4.499301 6.780704 6.560073 11.429120 7.715331 32 H 7.056287 8.494524 7.725638 10.095565 8.029967 33 H 5.475626 7.186645 7.019938 11.443294 8.012801 34 H 2.475532 4.219779 3.209174 7.091237 3.807387 35 H 2.117476 4.259314 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719386 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667020 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031665 2.676577 4.580872 2.144142 41 H 4.849162 7.104827 6.271758 9.807061 6.924389 42 H 7.579832 9.970932 9.580761 13.925783 10.588271 43 H 6.473448 8.682427 8.600893 13.557675 9.809163 44 H 3.045361 4.662994 4.600180 9.537667 5.744830 45 H 2.630126 3.928256 3.453828 7.855839 4.313795 46 H 2.745226 4.783684 4.141559 8.473381 5.015245 47 H 2.699286 4.526998 4.395816 9.380754 5.560398 48 H 3.427759 5.713914 5.375402 10.150883 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054919 9.002525 7.889271 6.678347 27 C 8.708361 9.621414 9.373720 8.144674 7.051938 28 C 10.085309 11.002966 10.737487 9.490125 8.418087 29 C 10.820797 11.835276 11.697763 10.510038 9.360663 30 C 10.278924 11.387231 11.410095 10.320376 9.088973 31 C 8.922705 10.050324 10.128457 9.088305 7.828902 32 H 8.952222 9.515764 9.234401 8.341156 7.701030 33 H 8.978935 10.029574 10.217130 9.383580 8.255772 34 H 5.152277 6.030240 5.847310 4.707365 3.523081 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910538 4.235528 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289043 9.090350 8.710381 7.424909 6.429669 42 H 11.895431 12.901273 12.738038 11.530906 10.401176 43 H 10.988965 12.147514 12.255272 11.215590 9.954335 44 H 6.706759 7.877210 8.208337 7.448670 6.200774 45 H 5.307384 6.353999 6.568884 5.799356 4.633427 46 H 6.364363 7.339661 7.212915 6.060904 4.841228 47 H 6.750103 7.894859 8.043435 7.082322 5.781836 48 H 7.781498 8.868927 8.852984 7.736371 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146343 5.145805 5.725044 6.274628 6.269678 33 H 3.384846 4.294083 4.722424 4.435527 3.549204 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876129 4.948628 4.037523 36 H 7.235101 8.257748 9.529642 9.937893 9.111981 37 H 8.324851 9.154293 10.513506 11.134189 10.470018 38 H 10.034909 10.648237 12.030664 12.830845 12.334627 39 H 8.106709 8.179936 9.477232 10.591401 10.541743 40 H 5.850873 6.104209 7.452393 8.450268 8.274821 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360025 3.612575 4.717619 5.485747 5.324488 47 H 3.996330 4.612014 5.523566 5.913404 5.448333 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728713 0.000000 33 H 2.925712 4.152312 0.000000 34 H 4.416534 5.378305 5.239267 0.000000 35 H 2.802890 7.007233 4.400769 3.492133 0.000000 36 H 7.762257 9.341208 8.022061 5.255958 5.199291 37 H 9.095801 9.397704 9.049980 5.699038 6.827654 38 H 10.983227 10.334313 10.833388 7.059787 8.936286 39 H 9.382268 8.349207 9.756909 4.968000 8.038919 40 H 7.071489 7.170644 7.728487 2.697838 5.585440 41 H 3.358203 5.068149 4.992439 3.153528 4.414104 42 H 3.376697 6.959462 5.209163 6.904070 5.946091 43 H 2.129267 6.949333 3.779339 6.532674 4.528910 44 H 2.970169 5.152674 2.544657 3.532853 2.452072 45 H 4.131225 4.678893 3.707842 2.392754 3.254890 46 H 4.353081 7.437937 6.386803 2.556863 3.053972 47 H 4.501038 8.581256 6.690949 3.842509 2.509436 48 H 3.199725 7.599703 5.770397 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845908 10.140896 7.356121 5.430030 42 H 10.993073 12.212246 13.901601 11.573608 9.471819 43 H 9.607857 11.095356 13.061164 11.490793 9.186461 44 H 5.523351 6.715941 8.683777 7.987665 5.781684 45 H 4.825262 5.497368 7.203581 6.322929 4.276791 46 H 5.801260 6.804488 8.360309 6.285751 3.968454 47 H 5.430097 6.938902 8.819478 7.495967 5.128552 48 H 6.718453 8.073488 9.858033 7.989906 5.623944 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373225 6.437557 6.188003 4.651097 4.329903 47 H 4.721965 6.817004 6.074851 4.767971 4.905323 48 H 3.316997 5.104605 4.705761 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768516986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370044974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004755 0.000001663 2 9 0.000002543 0.000003756 0.000001748 3 9 -0.000002067 -0.000001709 -0.000000924 4 8 -0.000000857 -0.000001064 -0.000000516 5 7 0.000004033 -0.000001044 0.000000281 6 7 0.000003923 -0.000003109 -0.000000473 7 7 0.000006250 -0.000002506 0.000000054 8 7 -0.000001346 0.000000990 0.000000176 9 7 -0.000003320 -0.000006710 -0.000002865 10 6 0.000005290 -0.000004021 -0.000000517 11 6 0.000005436 -0.000000693 0.000000577 12 6 0.000002643 0.000000489 0.000000600 13 6 0.000000276 0.000000769 0.000000324 14 6 -0.000000931 0.000002722 0.000000838 15 6 -0.000003323 0.000002954 0.000000509 16 6 -0.000000719 0.000002628 0.000000878 17 6 -0.000000300 0.000003263 0.000001136 18 6 -0.000000976 0.000001321 0.000000192 19 6 -0.000003172 -0.000005165 -0.000002554 20 6 -0.000001522 -0.000000380 -0.000000427 21 6 -0.000000905 -0.000000307 -0.000000205 22 6 -0.000001257 -0.000001966 -0.000000914 23 6 -0.000002465 -0.000003670 -0.000001658 24 6 -0.000003113 -0.000003777 -0.000001714 25 6 -0.000002555 -0.000002178 -0.000001157 26 6 0.000000224 0.000000875 0.000000360 27 6 -0.000000912 -0.000000510 -0.000000330 28 6 -0.000000904 -0.000000331 -0.000000315 29 6 0.000000170 0.000001172 0.000000470 30 6 0.000001363 0.000002570 0.000001138 31 6 0.000001394 0.000002397 0.000001064 32 1 0.000005597 -0.000005618 -0.000001109 33 1 0.000005850 0.000000821 0.000001222 34 1 -0.000001106 -0.000001007 -0.000000533 35 1 -0.000000040 0.000004088 0.000001450 36 1 -0.000000076 0.000003880 0.000001402 37 1 -0.000000098 0.000001049 0.000000358 38 1 -0.000000949 -0.000001803 -0.000000834 39 1 -0.000003933 -0.000005112 -0.000002444 40 1 -0.000003071 -0.000002231 -0.000001276 41 1 -0.000001780 -0.000001738 -0.000000893 42 1 0.000000138 0.000001259 0.000000479 43 1 0.000002259 0.000003798 0.000001712 44 1 0.000003466 0.000001991 0.000001271 45 1 0.000002607 0.000000029 0.000000394 46 1 -0.000004194 0.000001587 -0.000000100 47 1 -0.000004136 0.000004363 0.000000891 48 1 -0.000003440 0.000003122 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000035 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 70 DE= 4.64D-11 DEPred=-6.99D-12 R=-6.64D+00 Trust test=-6.64D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00230 0.00261 0.00288 0.00674 Eigenvalues --- 0.00834 0.01152 0.01406 0.01592 0.01694 Eigenvalues --- 0.01834 0.01896 0.01941 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02269 0.02281 0.02292 Eigenvalues --- 0.02305 0.02314 0.02317 0.02343 0.02517 Eigenvalues --- 0.02623 0.02775 0.03696 0.03975 0.04681 Eigenvalues --- 0.04772 0.04998 0.05410 0.05457 0.05602 Eigenvalues --- 0.05699 0.05908 0.05981 0.06529 0.06916 Eigenvalues --- 0.07524 0.08242 0.08394 0.09599 0.12923 Eigenvalues --- 0.15086 0.15091 0.15840 0.15898 0.15980 Eigenvalues --- 0.15996 0.16002 0.16003 0.16009 0.16021 Eigenvalues --- 0.16025 0.16076 0.16102 0.16636 0.17221 Eigenvalues --- 0.19263 0.19794 0.21238 0.22041 0.22052 Eigenvalues --- 0.22744 0.22876 0.23140 0.23795 0.23954 Eigenvalues --- 0.24457 0.24552 0.24701 0.24995 0.25019 Eigenvalues --- 0.25360 0.25587 0.25783 0.26552 0.27089 Eigenvalues --- 0.29478 0.29913 0.30474 0.31618 0.32538 Eigenvalues --- 0.33345 0.34046 0.34771 0.34963 0.35028 Eigenvalues --- 0.35071 0.35135 0.35350 0.35833 0.35944 Eigenvalues --- 0.35956 0.35993 0.36036 0.36070 0.36205 Eigenvalues --- 0.36381 0.36495 0.36578 0.36925 0.38326 Eigenvalues --- 0.39417 0.41317 0.41468 0.42380 0.42780 Eigenvalues --- 0.43074 0.43708 0.46134 0.46266 0.46653 Eigenvalues --- 0.46950 0.47332 0.47610 0.47990 0.48364 Eigenvalues --- 0.48841 0.49320 0.50243 0.52160 0.52708 Eigenvalues --- 0.53386 0.53692 0.54640 0.55650 0.60194 Eigenvalues --- 0.63527 0.67558 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.28928313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05697818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.473227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102058 6.705072 2 9 0 -1.702570 11.028468 3.033271 3 9 0 2.318837 9.176364 -0.076736 4 8 0 1.178286 8.316403 4.488234 5 7 0 1.080205 11.285400 4.982138 6 7 0 2.363779 11.070280 5.335507 7 7 0 2.163352 13.021394 4.213838 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574657 4.013463 12.030600 10 6 0 2.969189 12.138486 4.854034 11 6 0 0.981866 12.445090 4.312207 12 6 0 0.046738 10.313279 5.239721 13 6 0 0.063703 9.133616 4.237821 14 6 0 -1.257053 8.317690 4.394703 15 6 0 -1.259684 7.087760 3.486264 16 6 0 -1.426513 7.894092 5.823188 17 6 0 -2.170218 7.374771 8.071371 18 6 0 -0.876677 7.028124 7.795301 19 6 0 2.819458 4.524353 11.314601 20 6 0 0.069478 6.386037 8.712873 21 6 0 -0.207135 6.275969 10.079604 22 6 0 0.688120 5.664692 10.935350 23 6 0 1.889299 5.153225 10.433612 24 6 0 2.179047 5.260870 9.070838 25 6 0 1.273954 5.871875 8.223255 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220317 9.175154 1.993052 28 6 0 1.315269 9.632005 0.691719 29 6 0 0.419273 10.535673 0.152276 30 6 0 -0.609692 11.000303 0.959592 31 6 0 -0.701806 10.541715 2.258277 32 1 0 4.029095 12.288376 4.976019 33 1 0 0.044316 12.819364 3.936172 34 1 0 0.998556 7.859072 5.327148 35 1 0 -2.084889 8.972552 4.124021 36 1 0 -2.727211 7.231664 8.980910 37 1 0 -1.123449 6.682004 10.483724 38 1 0 0.467958 5.586138 11.989918 39 1 0 3.106850 4.864847 8.684382 40 1 0 1.491709 5.950100 7.168672 41 1 0 1.938779 8.470466 2.379793 42 1 0 0.529072 10.867677 -0.869145 43 1 0 -1.335774 11.712373 0.596525 44 1 0 -0.907785 10.831033 5.207134 45 1 0 0.197763 9.919860 6.242131 46 1 0 -0.407917 6.452239 3.720861 47 1 0 -2.174121 6.514479 3.626849 48 1 0 -1.195174 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783235 0.000000 5 N 5.381510 3.407042 5.619115 3.011395 0.000000 6 N 6.197998 4.673032 5.734223 3.115622 1.348595 7 N 7.487628 4.506756 5.763459 4.814830 2.185673 8 N 2.551168 5.225252 7.393330 2.797032 4.522060 9 N 9.328763 12.570256 13.221959 9.008061 10.429965 10 C 7.361435 5.135431 5.788750 4.236680 2.076638 11 C 6.298624 3.293735 5.633372 4.137103 1.342893 12 C 3.966383 2.905167 5.892345 2.415087 1.442020 13 C 3.993398 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822978 15 C 3.753258 3.991307 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475706 4.993799 5.949927 18 C 2.538531 6.273897 8.763287 4.101125 5.465132 19 C 8.172122 11.460047 12.314803 7.979497 9.425329 20 C 3.975685 7.546536 9.492248 4.775285 6.240490 21 C 4.688788 8.629796 10.860206 6.111152 7.261942 22 C 6.060153 9.845219 11.672922 6.988357 8.196756 23 C 6.749431 10.108662 11.262218 6.771909 8.244802 24 C 6.283862 9.207842 9.951318 5.598041 7.363415 25 C 4.971695 7.898486 8.994514 4.464891 6.312577 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020335 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932189 30 C 6.831203 2.344210 3.602362 4.780324 4.372403 31 C 5.528748 1.356124 4.054720 3.668715 3.338869 32 H 8.279847 6.181717 6.175754 4.913411 3.114795 33 H 6.212966 2.659727 5.877782 4.676250 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358537 6.089393 3.348357 4.012911 36 H 2.442868 7.130219 10.549190 6.050926 6.849771 37 H 4.411150 8.645020 11.383957 6.626850 7.504318 38 H 6.754000 10.702881 12.724764 8.014623 9.053475 39 H 7.106637 9.646544 9.796292 5.765436 7.683580 40 H 4.914379 7.286617 7.974262 3.589202 5.780631 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586834 5.969254 5.892008 43 H 7.266498 2.557342 4.498978 5.744433 5.025223 44 H 3.697064 2.323003 6.408456 3.345426 2.051628 45 H 3.623212 3.890638 6.706700 2.570730 2.056936 46 H 4.224713 4.805286 5.410895 2.565153 5.211983 47 H 3.539176 4.577204 6.402253 3.902250 5.932043 48 H 4.648323 3.725418 4.679273 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802508 12.009845 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857518 0.000000 11 C 2.201574 1.318223 5.760063 11.721284 2.082555 12 C 2.439447 3.586973 3.289166 9.912110 3.467110 13 C 3.200926 4.418588 2.955139 9.963442 4.225022 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692947 6.888726 3.133418 10.287266 6.727852 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457466 8.095971 2.300788 7.744513 7.710885 18 C 5.734995 7.614981 1.376318 6.843998 7.039711 19 C 8.877295 11.092836 6.465356 1.159305 9.986809 20 C 6.213900 8.285747 2.455675 5.377983 7.509304 21 C 7.218135 9.248091 3.729224 4.819468 8.471406 22 C 7.961561 10.073534 4.867494 3.501175 9.170370 23 C 7.824791 10.033383 5.070903 2.586476 9.005094 24 C 6.909129 9.155131 4.228731 3.501991 8.106007 25 C 6.045678 8.245125 2.849339 4.821079 7.314088 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008867 4.540348 5.169764 11.529889 4.474942 28 C 4.973205 4.961101 6.512328 12.854690 5.132520 29 C 5.561726 5.071184 7.179929 13.913671 5.583692 30 C 5.291035 4.729133 6.659035 13.743796 5.410224 31 C 4.375675 4.264054 5.336796 12.506178 4.771146 32 H 2.094341 2.144582 6.878296 10.883373 1.077380 33 H 3.224491 2.146679 6.089712 12.471045 3.140215 34 H 3.489378 5.407937 1.967711 8.146243 4.735041 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344530 8.953410 3.340411 7.705256 8.576537 37 H 7.610641 9.502757 4.075148 5.620155 8.843997 38 H 8.828994 10.891502 5.825490 3.482319 10.005512 39 H 7.090453 9.349076 4.862103 3.484375 8.221700 40 H 5.507926 7.693202 2.492085 5.632723 6.770275 41 H 3.959281 4.911731 4.922410 10.755420 4.542905 42 H 6.473400 5.757264 8.248440 14.921771 6.350111 43 H 6.046233 5.200228 7.413644 14.632964 6.069651 44 H 3.282811 3.900795 3.764370 10.636317 4.106706 45 H 2.614777 4.194881 2.694347 8.932822 3.811812 46 H 5.622782 7.071651 2.925236 9.532066 6.709868 47 H 6.653373 7.842077 3.442710 10.484586 7.719396 48 H 5.883875 6.795910 4.133238 11.228430 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772845 3.903954 4.683445 18 C 6.702959 4.263324 4.239467 3.656738 4.326436 19 C 10.730720 8.837635 8.883710 8.882136 9.192025 20 C 7.543902 5.242760 5.251221 4.913000 5.438431 21 C 8.528462 6.307836 6.508912 6.130992 6.725995 22 C 9.482938 7.379764 7.568370 7.321350 7.829939 23 C 9.563804 7.549681 7.587104 7.508781 7.869191 24 C 8.700048 6.689621 6.544532 6.558748 6.808074 25 C 7.654331 5.489408 5.290307 5.200560 5.507884 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770495 3.793368 4.696419 4.573078 29 C 4.611660 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077258 2.824838 3.698122 4.708384 5.895262 34 H 4.697015 2.633768 1.919647 2.483457 3.013872 35 H 4.636693 2.754301 2.157624 1.089690 2.154098 36 H 7.920471 5.584590 5.822673 4.937015 5.689067 37 H 8.702479 6.484987 6.814032 6.306306 7.010538 38 H 10.308083 8.251572 8.534813 8.253747 8.806347 39 H 9.005085 7.135502 6.874230 7.026174 7.143416 40 H 7.113665 4.984589 4.556739 4.566847 4.735459 41 H 4.521896 3.892938 2.721754 3.781077 3.655998 42 H 5.435040 6.152906 5.413376 6.115617 6.037964 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828406 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429127 7.715332 32 H 7.056279 8.494480 7.725619 10.095587 8.029960 33 H 5.475625 7.186628 7.019940 11.443331 8.012815 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031658 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579831 9.970928 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557682 9.809165 44 H 3.045361 4.662976 4.600184 9.537699 5.744845 45 H 2.630118 3.928223 3.453823 7.855872 4.313807 46 H 2.745225 4.783692 4.141550 8.473346 5.015225 47 H 2.699289 4.527018 4.395814 9.380723 5.560385 48 H 3.427760 5.713924 5.375398 10.150854 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889286 6.678363 27 C 8.708342 9.621396 9.373714 8.144682 7.051947 28 C 10.085290 11.002947 10.737479 9.490130 8.418094 29 C 10.820781 11.835261 11.697760 10.510047 9.360673 30 C 10.278911 11.387221 11.410098 10.320391 9.088988 31 C 8.922693 10.050315 10.128462 9.088323 7.828920 32 H 8.952165 9.515719 9.234415 8.341226 7.701092 33 H 8.978920 10.029571 10.217161 9.383640 8.255828 34 H 5.152256 6.030224 5.847307 4.707380 3.523100 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910544 4.235531 5.267107 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090329 8.710370 7.424912 6.429675 42 H 11.895415 12.901258 12.738034 11.530913 10.401184 43 H 10.988954 12.147506 12.255277 11.215607 9.954352 44 H 6.706749 7.877211 8.208365 7.448722 6.200825 45 H 5.307361 6.353991 6.568912 5.799418 4.633489 46 H 6.364354 7.339645 7.212882 6.060858 4.841185 47 H 6.750109 7.894856 8.043408 7.082275 5.781791 48 H 7.781493 8.868915 8.852959 7.736336 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145821 5.725066 6.274654 6.269702 33 H 3.384830 4.294060 4.722399 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235092 8.257741 9.529636 9.937888 9.111974 37 H 8.324822 9.154263 10.513477 11.134162 10.469992 38 H 10.034888 10.648212 12.030639 12.830824 12.334610 39 H 8.106736 8.179955 9.477247 10.591420 10.541769 40 H 5.850906 6.104234 7.452414 8.450291 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234492 4.261353 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378307 5.239264 0.000000 35 H 2.802890 7.007238 4.400769 3.492132 0.000000 36 H 7.762248 9.341154 8.022040 5.255945 5.199292 37 H 9.095775 9.397601 9.049933 5.699006 6.827649 38 H 10.983211 10.334237 10.833368 7.059764 8.936284 39 H 9.382298 8.349328 9.756995 4.968028 8.038923 40 H 7.071522 7.170760 7.728570 2.697885 5.585443 41 H 3.358203 5.068160 4.992416 3.153526 4.414106 42 H 3.376697 6.959489 5.209140 6.904069 5.946091 43 H 2.129267 6.949358 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353083 7.437942 6.386795 2.556854 3.053973 47 H 4.501037 8.581261 6.690943 3.842503 2.509435 48 H 3.199726 7.599712 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687322 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845877 10.140867 7.356135 5.430054 42 H 10.993069 12.212220 13.901579 11.573625 9.471840 43 H 9.607850 11.095332 13.061149 11.490821 9.186489 44 H 5.523328 6.715903 8.683764 7.987736 5.781757 45 H 4.825224 5.497310 7.203555 6.323016 4.276888 46 H 5.801272 6.804491 8.360299 6.285694 3.968391 47 H 5.430123 6.938927 8.819485 7.495904 5.128484 48 H 6.718466 8.073492 9.858027 7.989862 5.623900 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817005 6.074850 4.767972 4.905319 48 H 3.316998 5.104607 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770170913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371698855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000002 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3448 3300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000004633 0.000001833 2 9 0.000002550 0.000003765 0.000001744 3 9 -0.000002101 -0.000001696 -0.000000901 4 8 -0.000000709 -0.000000988 -0.000000630 5 7 0.000004088 -0.000001186 0.000000341 6 7 0.000003868 -0.000003147 -0.000000538 7 7 0.000006423 -0.000002646 0.000000210 8 7 -0.000001020 0.000000976 0.000000145 9 7 -0.000003363 -0.000006657 -0.000002902 10 6 0.000005183 -0.000003763 -0.000000689 11 6 0.000005540 -0.000000682 0.000000592 12 6 0.000002668 0.000000598 0.000000601 13 6 0.000000184 0.000000473 0.000000348 14 6 -0.000000787 0.000002868 0.000000777 15 6 -0.000003396 0.000002953 0.000000490 16 6 -0.000001023 0.000002689 0.000000768 17 6 -0.000000448 0.000003241 0.000001019 18 6 -0.000001254 0.000001361 0.000000490 19 6 -0.000003018 -0.000005280 -0.000002413 20 6 -0.000001491 -0.000000421 -0.000000290 21 6 -0.000000997 -0.000000303 -0.000000226 22 6 -0.000001555 -0.000001850 -0.000000927 23 6 -0.000002341 -0.000003734 -0.000001665 24 6 -0.000002997 -0.000003768 -0.000001822 25 6 -0.000002556 -0.000002104 -0.000001221 26 6 0.000000358 0.000000814 0.000000370 27 6 -0.000000800 -0.000000563 -0.000000417 28 6 -0.000000879 -0.000000382 -0.000000257 29 6 0.000000218 0.000001148 0.000000453 30 6 0.000001355 0.000002626 0.000001059 31 6 0.000001164 0.000002581 0.000001068 32 1 0.000005553 -0.000005653 -0.000001113 33 1 0.000005762 0.000000861 0.000001211 34 1 -0.000001184 -0.000001043 -0.000000452 35 1 -0.000000044 0.000004130 0.000001447 36 1 -0.000000019 0.000003928 0.000001295 37 1 -0.000000032 0.000000949 0.000000338 38 1 -0.000000971 -0.000001842 -0.000000774 39 1 -0.000003890 -0.000005083 -0.000002459 40 1 -0.000003019 -0.000002213 -0.000001295 41 1 -0.000001836 -0.000001720 -0.000000907 42 1 0.000000126 0.000001272 0.000000463 43 1 0.000002273 0.000003794 0.000001724 44 1 0.000003377 0.000001997 0.000001263 45 1 0.000002615 -0.000000012 0.000000473 46 1 -0.000004131 0.000001572 -0.000000062 47 1 -0.000004134 0.000004367 0.000000894 48 1 -0.000003453 0.000003138 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006657 RMS 0.000002402 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 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 71 DE= -3.32D-11 DEPred=-1.47D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00262 0.00273 0.00348 0.00687 Eigenvalues --- 0.00843 0.01151 0.01398 0.01577 0.01693 Eigenvalues --- 0.01834 0.01892 0.01938 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02293 Eigenvalues --- 0.02306 0.02311 0.02316 0.02340 0.02514 Eigenvalues --- 0.02614 0.02775 0.03703 0.03973 0.04682 Eigenvalues --- 0.04846 0.04988 0.05415 0.05460 0.05601 Eigenvalues --- 0.05700 0.05901 0.05999 0.06528 0.06908 Eigenvalues --- 0.07516 0.08174 0.08442 0.09600 0.12906 Eigenvalues --- 0.15083 0.15155 0.15871 0.15897 0.15982 Eigenvalues --- 0.15997 0.16002 0.16004 0.16010 0.16024 Eigenvalues --- 0.16028 0.16079 0.16111 0.16670 0.17222 Eigenvalues --- 0.19260 0.19746 0.21400 0.22039 0.22053 Eigenvalues --- 0.22719 0.22894 0.23137 0.23801 0.23950 Eigenvalues --- 0.24469 0.24545 0.24687 0.24993 0.25018 Eigenvalues --- 0.25363 0.25604 0.25794 0.26544 0.27158 Eigenvalues --- 0.29502 0.29931 0.30475 0.31646 0.32603 Eigenvalues --- 0.33352 0.34078 0.34761 0.34964 0.35029 Eigenvalues --- 0.35089 0.35139 0.35348 0.35831 0.35945 Eigenvalues --- 0.35957 0.35993 0.36036 0.36073 0.36212 Eigenvalues --- 0.36383 0.36490 0.36581 0.36907 0.38242 Eigenvalues --- 0.39474 0.41351 0.41586 0.42376 0.42773 Eigenvalues --- 0.43087 0.43734 0.46128 0.46260 0.46671 Eigenvalues --- 0.46909 0.47331 0.47619 0.48031 0.48359 Eigenvalues --- 0.48842 0.49371 0.50319 0.52097 0.52694 Eigenvalues --- 0.53424 0.53708 0.54657 0.55644 0.60177 Eigenvalues --- 0.63548 0.67360 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.45499228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36428 0.63572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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0.00090 D98 -3.13375 -0.00000 -0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 -0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.855090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102038 6.705065 2 9 0 -1.702562 11.028479 3.033282 3 9 0 2.318820 9.176354 -0.076746 4 8 0 1.178283 8.316392 4.488227 5 7 0 1.080220 11.285390 4.982136 6 7 0 2.363796 11.070261 5.335491 7 7 0 2.163370 13.021383 4.213836 8 7 0 -0.479515 7.325995 6.511641 9 7 0 3.574664 4.013493 12.030613 10 6 0 2.969207 12.138466 4.854019 11 6 0 0.981881 12.445085 4.312212 12 6 0 0.046750 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237820 14 6 0 -1.257057 8.317695 4.394704 15 6 0 -1.259699 7.087768 3.486261 16 6 0 -1.426515 7.894092 5.823189 17 6 0 -2.170228 7.374750 8.071365 18 6 0 -0.876682 7.028118 7.795300 19 6 0 2.819463 4.524377 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207158 6.275933 10.079599 22 6 0 0.688100 5.664664 10.935347 23 6 0 1.889301 5.153240 10.433619 24 6 0 2.179069 5.260921 9.070853 25 6 0 1.273974 5.871918 8.223267 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220308 9.175148 1.993046 28 6 0 1.315259 9.632001 0.691714 29 6 0 0.419266 10.535676 0.152277 30 6 0 -0.609692 11.000312 0.959598 31 6 0 -0.701804 10.541722 2.258282 32 1 0 4.029115 12.288349 4.975995 33 1 0 0.044329 12.819367 3.936189 34 1 0 0.998554 7.859064 5.327143 35 1 0 -2.084890 8.972563 4.124028 36 1 0 -2.727225 7.231636 8.980900 37 1 0 -1.123490 6.681933 10.483712 38 1 0 0.467921 5.586082 11.989910 39 1 0 3.106889 4.864931 8.684404 40 1 0 1.491746 5.950170 7.168689 41 1 0 1.938768 8.470454 2.379782 42 1 0 0.529064 10.867682 -0.869144 43 1 0 -1.335771 11.712388 0.596535 44 1 0 -0.907771 10.831033 5.207143 45 1 0 0.197779 9.919851 6.242131 46 1 0 -0.407935 6.452241 3.720852 47 1 0 -2.174139 6.514491 3.626849 48 1 0 -1.195193 7.385565 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381533 3.407038 5.619114 3.011396 0.000000 6 N 6.198023 4.673027 5.734214 3.115620 1.348595 7 N 7.487651 4.506750 5.763462 4.814833 2.185673 8 N 2.551168 5.225248 7.393332 2.797032 4.522054 9 N 9.328763 12.570247 13.221967 9.008061 10.429946 10 C 7.361460 5.135424 5.788743 4.236681 2.076638 11 C 6.298645 3.293732 5.633379 4.137107 1.342893 12 C 3.966405 2.905167 5.892345 2.415087 1.442020 13 C 3.993407 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753245 3.991306 5.464707 2.908129 5.033180 16 C 1.731539 4.205255 7.104996 2.957268 4.300232 17 C 1.712111 6.241052 9.475708 4.993806 5.949946 18 C 2.538531 6.273897 8.763291 4.101129 5.465137 19 C 8.172122 11.460038 12.314811 7.979497 9.425312 20 C 3.975686 7.546533 9.492253 4.775288 6.240487 21 C 4.688787 8.629804 10.860219 6.111167 7.261965 22 C 6.060152 9.845223 11.672935 6.988369 8.196771 23 C 6.749432 10.108656 11.262225 6.771910 8.244789 24 C 6.283863 9.207825 9.951317 5.598030 7.363375 25 C 4.971696 7.898470 8.994510 4.464878 6.312539 26 C 5.203103 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661612 28 C 7.502473 4.066980 1.343607 4.020335 4.603983 29 C 7.739054 3.611813 2.347022 4.929685 4.932187 30 C 6.831209 2.344210 3.602362 4.780324 4.372400 31 C 5.528755 1.356124 4.054720 3.668715 3.338866 32 H 8.279873 6.181709 6.175743 4.913410 3.114795 33 H 6.212984 2.659727 5.877797 4.676256 2.126067 34 H 4.143986 4.754263 5.716675 0.972230 3.444620 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130226 10.549192 6.050934 6.849794 37 H 4.411149 8.645039 11.383976 6.626874 7.504365 38 H 6.753999 10.702891 12.724782 8.014640 9.053503 39 H 7.106639 9.646519 9.796284 5.765415 7.683519 40 H 4.914383 7.286592 7.974249 3.589171 5.780566 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586834 5.969254 5.892006 43 H 7.266504 2.557343 4.498978 5.744434 5.025220 44 H 3.697085 2.323004 6.408458 3.345426 2.051628 45 H 3.623239 3.890638 6.706699 2.570729 2.056936 46 H 4.224701 4.805285 5.410891 2.565153 5.211983 47 H 3.539154 4.577204 6.402251 3.902250 5.932043 48 H 4.648311 3.725417 4.679272 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685970 0.000000 9 N 9.802491 12.009823 7.607107 0.000000 10 C 1.318864 1.356005 6.148274 10.857499 0.000000 11 C 2.201574 1.318223 5.760056 11.721262 2.082555 12 C 2.439447 3.586973 3.289158 9.912094 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692945 6.888726 3.133427 10.287282 6.727850 16 C 4.969140 6.462693 1.301350 8.865831 6.186791 17 C 6.457490 8.095990 2.300788 7.744513 7.710908 18 C 5.735004 7.614986 1.376318 6.843999 7.039720 19 C 8.877281 11.092817 6.465357 1.159306 9.986793 20 C 6.213902 8.285744 2.455675 5.377983 7.509305 21 C 7.218168 9.248117 3.729227 4.819468 8.471439 22 C 7.961585 10.073552 4.867496 3.501175 9.170394 23 C 7.824781 10.033369 5.070904 2.586476 9.005083 24 C 6.909086 9.155087 4.228731 3.501991 8.105963 25 C 6.045637 8.245084 2.849337 4.821079 7.314047 26 C 3.629060 4.166224 4.411392 11.314359 4.264328 27 C 4.008859 4.540351 5.169765 11.529892 4.474937 28 C 4.973196 4.961103 6.512329 12.854694 5.132513 29 C 5.561716 5.071183 7.179929 13.913672 5.583683 30 C 5.291026 4.729129 6.659034 13.743793 5.410215 31 C 4.375667 4.264050 5.336794 12.506174 4.771138 32 H 2.094341 2.144582 6.878293 10.883355 1.077380 33 H 3.224491 2.146679 6.089704 12.471021 3.140215 34 H 3.489376 5.407937 1.967711 8.146243 4.735040 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344559 8.953434 3.340411 7.705258 8.576566 37 H 7.610701 9.502811 4.075152 5.620154 8.844059 38 H 8.829035 10.891537 5.825492 3.482319 10.005555 39 H 7.090382 9.349006 4.862101 3.484376 8.221625 40 H 5.507851 7.693133 2.492083 5.632723 6.770200 41 H 3.959275 4.911736 4.922411 10.755426 4.542903 42 H 6.473390 5.757262 8.248441 14.921773 6.350102 43 H 6.046224 5.200223 7.413643 14.632959 6.069641 44 H 3.282812 3.900794 3.764360 10.636297 4.106707 45 H 2.614779 4.194881 2.694337 8.932801 3.811814 46 H 5.622780 7.071652 2.925248 9.532088 6.709867 47 H 6.653371 7.842077 3.442719 10.484606 7.719395 48 H 5.883871 6.795910 4.133246 11.228448 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477745 17 C 7.055163 4.644148 4.772852 3.903954 4.683438 18 C 6.702961 4.263326 4.239469 3.656739 4.326439 19 C 10.730700 8.837620 8.883707 8.882139 9.192040 20 C 7.543897 5.242756 5.251221 4.913002 5.438439 21 C 8.528482 6.307851 6.508923 6.130996 6.725996 22 C 9.482950 7.379772 7.568378 7.321354 7.829944 23 C 9.563788 7.549669 7.587101 7.508784 7.869205 24 C 8.700007 6.689589 6.544518 6.558749 6.808095 25 C 7.654292 5.489376 5.290292 5.200560 5.507904 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525562 3.555351 3.568934 28 C 4.597019 4.770496 3.793368 4.696418 4.573076 29 C 4.611663 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698127 4.708385 5.895265 34 H 4.697015 2.633765 1.919647 2.483458 3.013876 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920491 5.584607 5.822681 4.937015 5.689059 37 H 8.702524 6.485022 6.814054 6.306312 7.010533 38 H 10.308110 8.251591 8.534827 8.253751 8.806349 39 H 9.005023 7.135454 6.874207 7.026174 7.143444 40 H 7.113603 4.984536 4.556710 4.566846 4.735489 41 H 4.521903 3.892939 2.721754 3.781076 3.655996 42 H 5.435044 6.152906 5.413376 6.115616 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828744 7.189098 6.532477 10.539381 7.366115 28 C 6.072041 8.467765 7.876912 11.882609 8.742269 29 C 6.522585 8.911167 8.508716 12.903270 9.519753 30 C 5.828406 8.133708 7.910526 12.685549 9.047989 31 C 4.499301 6.780701 6.560073 11.429123 7.715332 32 H 7.056283 8.494506 7.725630 10.095573 8.029963 33 H 5.475626 7.186640 7.019940 11.443310 8.012808 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271755 9.807054 6.924385 42 H 7.579832 9.970930 9.580760 13.925780 10.588270 43 H 6.473448 8.682425 8.600893 13.557678 9.809164 44 H 3.045362 4.662988 4.600183 9.537681 5.744837 45 H 2.630122 3.928243 3.453827 7.855853 4.313801 46 H 2.745225 4.783687 4.141555 8.473366 5.015236 47 H 2.699287 4.527006 4.395815 9.380741 5.560392 48 H 3.427759 5.713918 5.375400 10.150871 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015883 9.054915 9.002525 7.889276 6.678351 27 C 8.708355 9.621408 9.373717 8.144675 7.051940 28 C 10.085302 11.002959 10.737483 9.490125 8.418088 29 C 10.820792 11.835271 11.697762 10.510040 9.360665 30 C 10.278921 11.387229 11.410096 10.320380 9.088977 31 C 8.922702 10.050322 10.128460 9.088311 7.828908 32 H 8.952203 9.515749 9.234406 8.341179 7.701050 33 H 8.978934 10.029578 10.217143 9.383602 8.255792 34 H 5.152270 6.030235 5.847309 4.707369 3.523087 35 H 6.801950 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289034 9.090342 8.710376 7.424908 6.429669 42 H 11.895426 12.901268 12.738036 11.530907 10.401177 43 H 10.988963 12.147513 12.255274 11.215595 9.954340 44 H 6.706759 7.877214 8.208350 7.448690 6.200793 45 H 5.307379 6.354000 6.568897 5.799380 4.633450 46 H 6.364358 7.339653 7.212901 6.060886 4.841211 47 H 6.750104 7.894857 8.043424 7.082304 5.781819 48 H 7.781496 8.868921 8.852974 7.736357 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145813 5.725056 6.274641 6.269690 33 H 3.384838 4.294072 4.722412 4.435517 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111979 37 H 8.324842 9.154284 10.513497 11.134181 10.470011 38 H 10.034903 10.648228 12.030655 12.830838 12.334623 39 H 8.106717 8.179940 9.477235 10.591405 10.541750 40 H 5.850883 6.104215 7.452398 8.450274 8.274829 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360026 3.612577 4.717621 5.485748 5.324489 47 H 3.996330 4.612015 5.523566 5.913403 5.448332 48 H 2.664194 3.039433 3.796019 4.215345 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728722 0.000000 33 H 2.925705 4.152312 0.000000 34 H 4.416534 5.378306 5.239265 0.000000 35 H 2.802890 7.007235 4.400768 3.492132 0.000000 36 H 7.762254 9.341186 8.022055 5.255952 5.199292 37 H 9.095794 9.397669 9.049969 5.699027 6.827654 38 H 10.983224 10.334288 10.833387 7.059779 8.936286 39 H 9.382277 8.349247 9.756939 4.968009 8.038920 40 H 7.071499 7.170681 7.728514 2.697852 5.585440 41 H 3.358203 5.068155 4.992428 3.153527 4.414105 42 H 3.376697 6.959476 5.209152 6.904070 5.946091 43 H 2.129267 6.949345 3.779334 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707844 2.392757 3.254888 46 H 4.353082 7.437940 6.386799 2.556859 3.053972 47 H 4.501037 8.581258 6.690946 3.842506 2.509436 48 H 3.199725 7.599707 5.770392 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845897 10.140885 7.356123 5.430036 42 H 10.993072 12.212239 13.901594 11.573612 9.471824 43 H 9.607855 11.095351 13.061161 11.490801 9.186469 44 H 5.523343 6.715932 8.683777 7.987691 5.781710 45 H 4.825247 5.497351 7.203575 6.322961 4.276825 46 H 5.801264 6.804487 8.360303 6.285729 3.968431 47 H 5.430107 6.938909 8.819479 7.495943 5.128528 48 H 6.718458 8.073489 9.858030 7.989888 5.623927 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373227 6.437558 6.188003 4.651098 4.329903 47 H 4.721966 6.817003 6.074850 4.767971 4.905321 48 H 3.316997 5.104605 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768814354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370342328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000005 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004742 0.000001678 2 9 0.000002538 0.000003774 0.000001757 3 9 -0.000002030 -0.000001725 -0.000000951 4 8 -0.000000866 -0.000001088 -0.000000512 5 7 0.000003913 -0.000000994 0.000000228 6 7 0.000004008 -0.000003152 -0.000000439 7 7 0.000006224 -0.000002571 0.000000096 8 7 -0.000001305 0.000000986 0.000000202 9 7 -0.000003354 -0.000006679 -0.000002900 10 6 0.000005300 -0.000003933 -0.000000567 11 6 0.000005495 -0.000000662 0.000000574 12 6 0.000002604 0.000000425 0.000000598 13 6 0.000000288 0.000000796 0.000000292 14 6 -0.000000898 0.000002726 0.000000825 15 6 -0.000003326 0.000002960 0.000000523 16 6 -0.000000796 0.000002655 0.000000788 17 6 -0.000000254 0.000003228 0.000001095 18 6 -0.000001050 0.000001291 0.000000354 19 6 -0.000002979 -0.000005308 -0.000002368 20 6 -0.000001550 -0.000000360 -0.000000454 21 6 -0.000000900 -0.000000307 -0.000000244 22 6 -0.000001367 -0.000001910 -0.000000897 23 6 -0.000002536 -0.000003622 -0.000001690 24 6 -0.000003091 -0.000003770 -0.000001832 25 6 -0.000002595 -0.000002158 -0.000001161 26 6 0.000000191 0.000000919 0.000000361 27 6 -0.000000916 -0.000000515 -0.000000321 28 6 -0.000000986 -0.000000286 -0.000000296 29 6 0.000000195 0.000001171 0.000000472 30 6 0.000001384 0.000002550 0.000001153 31 6 0.000001438 0.000002352 0.000001031 32 1 0.000005586 -0.000005625 -0.000001113 33 1 0.000005874 0.000000806 0.000001245 34 1 -0.000001100 -0.000000999 -0.000000533 35 1 -0.000000047 0.000004090 0.000001458 36 1 -0.000000058 0.000003894 0.000001384 37 1 -0.000000093 0.000001050 0.000000362 38 1 -0.000000942 -0.000001804 -0.000000819 39 1 -0.000003908 -0.000005122 -0.000002448 40 1 -0.000003058 -0.000002234 -0.000001283 41 1 -0.000001778 -0.000001741 -0.000000895 42 1 0.000000133 0.000001258 0.000000489 43 1 0.000002256 0.000003801 0.000001713 44 1 0.000003474 0.000001991 0.000001261 45 1 0.000002617 0.000000032 0.000000418 46 1 -0.000004189 0.000001589 -0.000000101 47 1 -0.000004139 0.000004355 0.000000894 48 1 -0.000003441 0.000003124 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006679 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 72 DE= -1.36D-11 DEPred=-2.86D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00238 0.00267 0.00285 0.00674 Eigenvalues --- 0.00832 0.01152 0.01411 0.01583 0.01693 Eigenvalues --- 0.01831 0.01896 0.01941 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02257 0.02268 0.02281 0.02292 Eigenvalues --- 0.02305 0.02314 0.02319 0.02342 0.02514 Eigenvalues --- 0.02622 0.02775 0.03693 0.03973 0.04688 Eigenvalues --- 0.04763 0.04997 0.05405 0.05457 0.05598 Eigenvalues --- 0.05699 0.05916 0.05973 0.06529 0.06922 Eigenvalues --- 0.07522 0.08259 0.08393 0.09596 0.12920 Eigenvalues --- 0.14999 0.15079 0.15855 0.15902 0.15980 Eigenvalues --- 0.15996 0.16002 0.16003 0.16010 0.16021 Eigenvalues --- 0.16026 0.16077 0.16103 0.16637 0.17215 Eigenvalues --- 0.19257 0.19751 0.21224 0.22045 0.22067 Eigenvalues --- 0.22756 0.22891 0.23157 0.23800 0.23953 Eigenvalues --- 0.24464 0.24569 0.24691 0.24993 0.25017 Eigenvalues --- 0.25368 0.25579 0.25788 0.26587 0.27062 Eigenvalues --- 0.29454 0.29910 0.30468 0.31640 0.32528 Eigenvalues --- 0.33333 0.34050 0.34778 0.34960 0.35029 Eigenvalues --- 0.35073 0.35132 0.35354 0.35833 0.35944 Eigenvalues --- 0.35957 0.35993 0.36036 0.36067 0.36206 Eigenvalues --- 0.36380 0.36488 0.36578 0.36913 0.38361 Eigenvalues --- 0.39419 0.41250 0.41458 0.42376 0.42776 Eigenvalues --- 0.43083 0.43713 0.46135 0.46262 0.46641 Eigenvalues --- 0.46943 0.47332 0.47613 0.47997 0.48340 Eigenvalues --- 0.48841 0.49298 0.50246 0.52216 0.52721 Eigenvalues --- 0.53400 0.53685 0.54652 0.55667 0.60204 Eigenvalues --- 0.63536 0.67613 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.81879161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08010735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23637 D6 -0.85902 0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 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0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.194163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102064 6.705073 2 9 0 -1.702572 11.028465 3.033269 3 9 0 2.318843 9.176369 -0.076733 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285402 4.982139 6 7 0 2.363775 11.070284 5.335507 7 7 0 2.163344 13.021398 4.213839 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013456 12.030598 10 6 0 2.969183 12.138492 4.854035 11 6 0 0.981859 12.445092 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237821 14 6 0 -1.257052 8.317688 4.394701 15 6 0 -1.259680 7.087757 3.486264 16 6 0 -1.426512 7.894091 5.823188 17 6 0 -2.170216 7.374776 8.071373 18 6 0 -0.876676 7.028124 7.795301 19 6 0 2.819456 4.524348 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275982 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179039 5.260853 9.070834 25 6 0 1.273946 5.871859 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315273 9.632008 0.691721 29 6 0 0.419275 10.535675 0.152277 30 6 0 -0.609691 11.000303 0.959592 31 6 0 -0.701806 10.541714 2.258277 32 1 0 4.029088 12.288384 4.976020 33 1 0 0.044308 12.819364 3.936173 34 1 0 0.998557 7.859072 5.327149 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727208 7.231673 8.980913 37 1 0 -1.123435 6.682030 10.483728 38 1 0 0.467970 5.586161 11.989922 39 1 0 3.106835 4.864817 8.684376 40 1 0 1.491696 5.950073 7.168667 41 1 0 1.938783 8.470469 2.379795 42 1 0 0.529076 10.867679 -0.869144 43 1 0 -1.335774 11.712371 0.596524 44 1 0 -0.907788 10.831031 5.207133 45 1 0 0.197761 9.919859 6.242131 46 1 0 -0.407911 6.452239 3.720861 47 1 0 -2.174115 6.514473 3.626850 48 1 0 -1.195170 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381503 3.407042 5.619114 3.011396 0.000000 6 N 6.197992 4.673032 5.734220 3.115623 1.348595 7 N 7.487620 4.506755 5.763458 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522063 9 N 9.328762 12.570258 13.221959 9.008061 10.429970 10 C 7.361428 5.135430 5.788747 4.236681 2.076638 11 C 6.298616 3.293735 5.633372 4.137104 1.342893 12 C 3.966377 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753262 3.991307 5.464711 2.908127 5.033180 16 C 1.731539 4.205253 7.104997 2.957266 4.300228 17 C 1.712111 6.241042 9.475706 4.993797 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172122 11.460048 12.314803 7.979497 9.425334 20 C 3.975685 7.546536 9.492248 4.775285 6.240491 21 C 4.688788 8.629792 10.860203 6.111148 7.261933 22 C 6.060153 9.845216 11.672919 6.988354 8.196750 23 C 6.749431 10.108663 11.262218 6.771909 8.244806 24 C 6.283861 9.207847 9.951322 5.598045 7.363428 25 C 4.971694 7.898491 8.994517 4.464897 6.312590 26 C 5.203095 2.364143 3.615168 2.348882 2.871531 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932188 30 C 6.831201 2.344210 3.602362 4.780324 4.372402 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279841 6.181715 6.175751 4.913412 3.114795 33 H 6.212957 2.659727 5.877784 4.676251 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050924 6.849764 37 H 4.411150 8.645011 11.383951 6.626842 7.504300 38 H 6.754001 10.702876 12.724759 8.014617 9.053463 39 H 7.106636 9.646552 9.796298 5.765445 7.683600 40 H 4.914378 7.286626 7.974270 3.589215 5.780654 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892007 43 H 7.266496 2.557342 4.498978 5.744434 5.025222 44 H 3.697056 2.323004 6.408456 3.345426 2.051628 45 H 3.623205 3.890638 6.706699 2.570730 2.056936 46 H 4.224718 4.805286 5.410896 2.565152 5.211983 47 H 3.539182 4.577205 6.402256 3.902249 5.932044 48 H 4.648326 3.725419 4.679276 3.269538 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685978 0.000000 9 N 9.802515 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857525 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439448 3.586973 3.289168 9.912113 3.467110 13 C 3.200926 4.418588 2.955140 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008931 5.715819 15 C 5.692947 6.888727 3.133416 10.287262 6.727852 16 C 4.969136 6.462689 1.301350 8.865829 6.186786 17 C 6.457462 8.095965 2.300788 7.744512 7.710879 18 C 5.734995 7.614980 1.376318 6.843998 7.039711 19 C 8.877301 11.092842 6.465356 1.159305 9.986816 20 C 6.213902 8.285748 2.455674 5.377982 7.509306 21 C 7.218127 9.248081 3.729223 4.819468 8.471397 22 C 7.961555 10.073527 4.867493 3.501175 9.170363 23 C 7.824796 10.033388 5.070902 2.586476 9.005100 24 C 6.909145 9.155147 4.228731 3.501991 8.106025 25 C 6.045695 8.245140 2.849339 4.821079 7.314105 26 C 3.629066 4.166223 4.411394 11.314361 4.264332 27 C 4.008865 4.540348 5.169765 11.529889 4.474941 28 C 4.973203 4.961100 6.512329 12.854690 5.132518 29 C 5.561723 5.071182 7.179930 13.913672 5.583689 30 C 5.291033 4.729131 6.659036 13.743797 5.410222 31 C 4.375674 4.264053 5.336797 12.506179 4.771145 32 H 2.094341 2.144582 6.878300 10.883382 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489380 5.407939 1.967712 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344523 8.953402 3.340410 7.705256 8.576529 37 H 7.610623 9.502737 4.075146 5.620155 8.843977 38 H 8.828982 10.891488 5.825489 3.482319 10.005498 39 H 7.090479 9.349101 4.862103 3.484375 8.221728 40 H 5.507954 7.693228 2.492086 5.632724 6.770304 41 H 3.959280 4.911731 4.922411 10.755419 4.542904 42 H 6.473397 5.757262 8.248441 14.921772 6.350108 43 H 6.046231 5.200226 7.413645 14.632965 6.069649 44 H 3.282811 3.900794 3.764371 10.636319 4.106706 45 H 2.614777 4.194881 2.694349 8.932825 3.811813 46 H 5.622782 7.071651 2.925234 9.532062 6.709868 47 H 6.653373 7.842078 3.442706 10.484580 7.719397 48 H 5.883876 6.795912 4.133237 11.228427 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529050 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837638 8.883711 8.882135 9.192021 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528452 6.307828 6.508908 6.130991 6.725995 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549683 7.587104 7.508781 7.869188 24 C 8.700061 6.689630 6.544536 6.558748 6.808068 25 C 7.654344 5.489418 5.290312 5.200560 5.507878 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015945 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105911 4.334036 5.072248 5.081584 30 C 3.982522 4.384336 3.832071 4.406300 4.702613 31 C 3.267447 3.082452 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698122 4.708384 5.895263 34 H 4.697016 2.633768 1.919648 2.483457 3.013871 35 H 4.636693 2.754301 2.157625 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937015 5.689070 37 H 8.702460 6.484973 6.814024 6.306304 7.010541 38 H 10.308071 8.251563 8.534808 8.253745 8.806348 39 H 9.005107 7.135516 6.874238 7.026175 7.143409 40 H 7.113688 4.984606 4.556749 4.566847 4.735450 41 H 4.521897 3.892938 2.721754 3.781078 3.655999 42 H 5.435039 6.152905 5.413376 6.115618 6.037966 43 H 4.440114 5.042626 4.676277 5.094726 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828406 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715332 32 H 7.056279 8.494475 7.725619 10.095596 8.029962 33 H 5.475623 7.186621 7.019938 11.443335 8.012815 34 H 2.475528 4.219766 3.209166 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207164 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662970 4.600182 9.537701 5.744845 45 H 2.630117 3.928217 3.453821 7.855874 4.313807 46 H 2.745225 4.783696 4.141551 8.473342 5.015224 47 H 2.699288 4.527021 4.395813 9.380717 5.560381 48 H 3.427760 5.713926 5.375397 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002526 7.889291 6.678368 27 C 8.708339 9.621393 9.373714 8.144685 7.051952 28 C 10.085287 11.002944 10.737479 9.490133 8.418099 29 C 10.820778 11.835258 11.697760 10.510051 9.360677 30 C 10.278907 11.387218 11.410098 10.320395 9.088992 31 C 8.922689 10.050312 10.128463 9.088328 7.828925 32 H 8.952156 9.515713 9.234422 8.341246 7.701111 33 H 8.978911 10.029565 10.217163 9.383651 8.255839 34 H 5.152252 6.030221 5.847307 4.707384 3.523105 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424916 6.429679 42 H 11.895412 12.901255 12.738034 11.530917 10.401188 43 H 10.988950 12.147503 12.255277 11.215612 9.954356 44 H 6.706742 7.877206 8.208367 7.448730 6.200833 45 H 5.307353 6.353985 6.568915 5.799428 4.633500 46 H 6.364356 7.339645 7.212879 6.060852 4.841178 47 H 6.750110 7.894855 8.043403 7.082265 5.781781 48 H 7.781493 8.868914 8.852957 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146356 5.145819 5.725063 6.274650 6.269699 33 H 3.384831 4.294062 4.722400 4.435506 3.549188 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324814 9.154257 10.513471 11.134155 10.469985 38 H 10.034883 10.648207 12.030634 12.830818 12.334605 39 H 8.106744 8.179962 9.477254 10.591427 10.541776 40 H 5.850915 6.104243 7.452422 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443953 4.433381 5.669105 6.124918 5.452023 46 H 3.360028 3.612580 4.717625 5.485752 5.324492 47 H 3.996332 4.612018 5.523570 5.913408 5.448335 48 H 2.664197 3.039436 3.796024 4.215350 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728730 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378309 5.239265 0.000000 35 H 2.802890 7.007238 4.400768 3.492132 0.000000 36 H 7.762246 9.341147 8.022031 5.255944 5.199292 37 H 9.095767 9.397582 9.049915 5.698999 6.827647 38 H 10.983205 10.334223 10.833355 7.059759 8.936282 39 H 9.382306 8.349359 9.757014 4.968036 8.038925 40 H 7.071531 7.170791 7.728590 2.697898 5.585445 41 H 3.358203 5.068159 4.992418 3.153526 4.414106 42 H 3.376697 6.959485 5.209141 6.904069 5.946092 43 H 2.129267 6.949355 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544660 3.532860 2.452073 45 H 4.131225 4.678890 3.707845 2.392762 3.254887 46 H 4.353083 7.437942 6.386795 2.556852 3.053973 47 H 4.501039 8.581261 6.690944 3.842501 2.509436 48 H 3.199728 7.599713 5.770389 3.655816 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845871 10.140862 7.356142 5.430063 42 H 10.993068 12.212213 13.901574 11.573632 9.471847 43 H 9.607847 11.095325 13.061144 11.490828 9.186497 44 H 5.523321 6.715889 8.683755 7.987749 5.781772 45 H 4.825216 5.497294 7.203545 6.323031 4.276908 46 H 5.801276 6.804495 8.360301 6.285685 3.968380 47 H 5.430127 6.938932 8.819487 7.495891 5.128468 48 H 6.718468 8.073494 9.858027 7.989856 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118637 1.767398 0.000000 46 H 3.373231 6.437562 6.188005 4.651097 4.329900 47 H 4.721970 6.817008 6.074853 4.767972 4.905319 48 H 3.317000 5.104610 4.705764 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770568311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372096240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000010 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2578 2513. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3179 2635. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000004749 0.000001611 2 9 0.000002635 0.000003731 0.000001685 3 9 -0.000002060 -0.000001713 -0.000000945 4 8 -0.000000798 -0.000000954 -0.000000553 5 7 0.000004387 -0.000001178 0.000000341 6 7 0.000003442 -0.000003010 -0.000000673 7 7 0.000006445 -0.000002272 -0.000000035 8 7 -0.000001481 0.000001190 0.000000044 9 7 -0.000003335 -0.000006680 -0.000002874 10 6 0.000005372 -0.000004128 -0.000000457 11 6 0.000005206 -0.000001086 0.000000842 12 6 0.000002742 0.000000764 0.000000608 13 6 0.000000132 0.000000596 0.000000254 14 6 -0.000000885 0.000002900 0.000000925 15 6 -0.000003373 0.000002940 0.000000457 16 6 -0.000000580 0.000002462 0.000000971 17 6 -0.000000462 0.000003196 0.000001200 18 6 -0.000000790 0.000001331 0.000000088 19 6 -0.000003202 -0.000005153 -0.000002587 20 6 -0.000001479 -0.000000421 -0.000000372 21 6 -0.000000968 -0.000000332 -0.000000164 22 6 -0.000001386 -0.000001945 -0.000000926 23 6 -0.000002303 -0.000003756 -0.000001664 24 6 -0.000003079 -0.000003735 -0.000001699 25 6 -0.000002528 -0.000002118 -0.000001192 26 6 0.000000326 0.000000822 0.000000274 27 6 -0.000001001 -0.000000481 -0.000000200 28 6 -0.000000769 -0.000000455 -0.000000257 29 6 0.000000173 0.000001185 0.000000368 30 6 0.000001234 0.000002652 0.000001219 31 6 0.000001342 0.000002404 0.000001203 32 1 0.000005636 -0.000005596 -0.000001120 33 1 0.000005822 0.000000884 0.000001181 34 1 -0.000001127 -0.000001047 -0.000000497 35 1 0.000000003 0.000004071 0.000001456 36 1 -0.000000149 0.000003903 0.000001456 37 1 -0.000000097 0.000000957 0.000000355 38 1 -0.000000993 -0.000001845 -0.000000803 39 1 -0.000003915 -0.000005057 -0.000002455 40 1 -0.000003033 -0.000002201 -0.000001244 41 1 -0.000001830 -0.000001720 -0.000000941 42 1 0.000000138 0.000001282 0.000000414 43 1 0.000002270 0.000003811 0.000001695 44 1 0.000003475 0.000001931 0.000001293 45 1 0.000002606 0.000000045 0.000000349 46 1 -0.000004183 0.000001591 -0.000000070 47 1 -0.000004122 0.000004371 0.000000869 48 1 -0.000003456 0.000003117 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006680 RMS 0.000002403 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 0.000000084 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 73 DE= 9.55D-12 DEPred=-1.19D-11 R=-8.00D-01 Trust test=-8.00D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00133 0.00259 0.00271 0.00396 0.00689 Eigenvalues --- 0.00851 0.01153 0.01400 0.01563 0.01693 Eigenvalues --- 0.01831 0.01892 0.01938 0.02107 0.02125 Eigenvalues --- 0.02184 0.02194 0.02228 0.02238 0.02245 Eigenvalues --- 0.02252 0.02258 0.02272 0.02282 0.02294 Eigenvalues --- 0.02309 0.02311 0.02316 0.02341 0.02513 Eigenvalues --- 0.02614 0.02771 0.03702 0.03970 0.04685 Eigenvalues --- 0.04869 0.04988 0.05412 0.05459 0.05598 Eigenvalues --- 0.05701 0.05887 0.06006 0.06527 0.06915 Eigenvalues --- 0.07498 0.08178 0.08442 0.09593 0.12905 Eigenvalues --- 0.15061 0.15101 0.15881 0.15902 0.15983 Eigenvalues --- 0.15999 0.16003 0.16004 0.16010 0.16022 Eigenvalues --- 0.16028 0.16078 0.16115 0.16673 0.17222 Eigenvalues --- 0.19255 0.19701 0.21385 0.22038 0.22057 Eigenvalues --- 0.22710 0.22895 0.23141 0.23808 0.23951 Eigenvalues --- 0.24469 0.24556 0.24700 0.24994 0.25017 Eigenvalues --- 0.25380 0.25601 0.25797 0.26539 0.27163 Eigenvalues --- 0.29490 0.29930 0.30467 0.31623 0.32558 Eigenvalues --- 0.33343 0.34065 0.34770 0.34963 0.35029 Eigenvalues --- 0.35091 0.35148 0.35347 0.35831 0.35943 Eigenvalues --- 0.35956 0.35993 0.36038 0.36074 0.36210 Eigenvalues --- 0.36381 0.36499 0.36590 0.36908 0.38222 Eigenvalues --- 0.39462 0.41265 0.41677 0.42421 0.42769 Eigenvalues --- 0.43100 0.43729 0.46132 0.46254 0.46677 Eigenvalues --- 0.47046 0.47337 0.47621 0.48006 0.48358 Eigenvalues --- 0.48841 0.49380 0.50333 0.52126 0.52777 Eigenvalues --- 0.53417 0.53709 0.54684 0.55634 0.60174 Eigenvalues --- 0.63578 0.67311 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.41789887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27509 0.72491 0.00000 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 3.27213 0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.937415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102045 6.705067 2 9 0 -1.702564 11.028476 3.033278 3 9 0 2.318826 9.176358 -0.076743 4 8 0 1.178284 8.316396 4.488229 5 7 0 1.080215 11.285393 4.982137 6 7 0 2.363790 11.070268 5.335496 7 7 0 2.163363 13.021387 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574661 4.013482 12.030608 10 6 0 2.969201 12.138474 4.854024 11 6 0 0.981876 12.445087 4.312210 12 6 0 0.046746 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394704 15 6 0 -1.259694 7.087765 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170225 7.374757 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819461 4.524369 11.314608 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207150 6.275946 10.079601 22 6 0 0.688107 5.664674 10.935348 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179061 5.260903 9.070848 25 6 0 1.273967 5.871903 8.223263 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993048 28 6 0 1.315262 9.632002 0.691716 29 6 0 0.419268 10.535675 0.152276 30 6 0 -0.609692 11.000309 0.959596 31 6 0 -0.701804 10.541719 2.258281 32 1 0 4.029108 12.288359 4.976003 33 1 0 0.044324 12.819365 3.936184 34 1 0 0.998555 7.859066 5.327144 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727220 7.231646 8.980904 37 1 0 -1.123476 6.681959 10.483716 38 1 0 0.467934 5.586102 11.989913 39 1 0 3.106875 4.864901 8.684397 40 1 0 1.491733 5.950145 7.168683 41 1 0 1.938772 8.470458 2.379786 42 1 0 0.529066 10.867680 -0.869145 43 1 0 -1.335772 11.712383 0.596531 44 1 0 -0.907775 10.831033 5.207140 45 1 0 0.197774 9.919854 6.242131 46 1 0 -0.407929 6.452241 3.720855 47 1 0 -2.174133 6.514487 3.626849 48 1 0 -1.195186 7.385562 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381525 3.407039 5.619115 3.011396 0.000000 6 N 6.198015 4.673028 5.734218 3.115621 1.348595 7 N 7.487643 4.506751 5.763462 4.814832 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221965 9.008062 10.429952 10 C 7.361452 5.135426 5.788746 4.236681 2.076638 11 C 6.298638 3.293732 5.633377 4.137106 1.342893 12 C 3.966398 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753249 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241050 9.475708 4.993803 5.949939 18 C 2.538531 6.273897 8.763290 4.101128 5.465135 19 C 8.172122 11.460041 12.314809 7.979498 9.425318 20 C 3.975685 7.546534 9.492252 4.775287 6.240488 21 C 4.688787 8.629801 10.860215 6.111162 7.261957 22 C 6.060152 9.845222 11.672931 6.988365 8.196765 23 C 6.749431 10.108658 11.262223 6.771910 8.244794 24 C 6.283863 9.207831 9.951318 5.598034 7.363389 25 C 4.971696 7.898476 8.994512 4.464883 6.312552 26 C 5.203101 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528753 1.356124 4.054720 3.668715 3.338867 32 H 8.279865 6.181711 6.175748 4.913411 3.114795 33 H 6.212977 2.659726 5.877792 4.676254 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050932 6.849786 37 H 4.411149 8.645032 11.383970 6.626866 7.504348 38 H 6.753999 10.702887 12.724776 8.014634 9.053493 39 H 7.106638 9.646528 9.796287 5.765423 7.683541 40 H 4.914381 7.286601 7.974255 3.589182 5.780589 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892007 43 H 7.266502 2.557343 4.498978 5.744434 5.025221 44 H 3.697078 2.323004 6.408457 3.345426 2.051628 45 H 3.623230 3.890638 6.706699 2.570729 2.056936 46 H 4.224705 4.805286 5.410892 2.565153 5.211983 47 H 3.539162 4.577204 6.402252 3.902250 5.932043 48 H 4.648315 3.725418 4.679272 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802497 12.009831 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857506 0.000000 11 C 2.201574 1.318223 5.760059 11.721270 2.082555 12 C 2.439447 3.586973 3.289161 9.912099 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287277 6.727851 16 C 4.969139 6.462692 1.301350 8.865830 6.186790 17 C 6.457482 8.095984 2.300788 7.744513 7.710900 18 C 5.735001 7.614985 1.376318 6.843999 7.039717 19 C 8.877286 11.092824 6.465357 1.159306 9.986799 20 C 6.213902 8.285745 2.455675 5.377983 7.509305 21 C 7.218156 9.248108 3.729226 4.819468 8.471428 22 C 7.961576 10.073546 4.867496 3.501175 9.170386 23 C 7.824784 10.033374 5.070904 2.586476 9.005088 24 C 6.909102 9.155103 4.228731 3.501991 8.105979 25 C 6.045652 8.245098 2.849338 4.821079 7.314062 26 C 3.629063 4.166224 4.411393 11.314359 4.264330 27 C 4.008862 4.540351 5.169765 11.529892 4.474939 28 C 4.973200 4.961103 6.512329 12.854693 5.132516 29 C 5.561720 5.071184 7.179929 13.913672 5.583686 30 C 5.291030 4.729130 6.659035 13.743794 5.410218 31 C 4.375670 4.264051 5.336795 12.506176 4.771141 32 H 2.094341 2.144582 6.878294 10.883362 1.077380 33 H 3.224491 2.146679 6.089707 12.471029 3.140215 34 H 3.489377 5.407937 1.967711 8.146243 4.735041 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344549 8.953426 3.340411 7.705257 8.576556 37 H 7.610680 9.502792 4.075150 5.620154 8.844037 38 H 8.829021 10.891524 5.825491 3.482319 10.005539 39 H 7.090407 9.349031 4.862102 3.484375 8.221652 40 H 5.507878 7.693157 2.492084 5.632723 6.770227 41 H 3.959277 4.911735 4.922411 10.755424 4.542904 42 H 6.473394 5.757263 8.248441 14.921773 6.350105 43 H 6.046227 5.200225 7.413643 14.632961 6.069645 44 H 3.282811 3.900794 3.764363 10.636303 4.106706 45 H 2.614778 4.194881 2.694340 8.932808 3.811813 46 H 5.622781 7.071652 2.925244 9.532081 6.709868 47 H 6.653372 7.842077 3.442716 10.484600 7.719396 48 H 5.883873 6.795910 4.133244 11.228442 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055157 4.644142 4.772850 3.903954 4.683441 18 C 6.702960 4.263325 4.239468 3.656739 4.326438 19 C 10.730707 8.837625 8.883708 8.882138 9.192035 20 C 7.543898 5.242757 5.251221 4.913001 5.438437 21 C 8.528474 6.307845 6.508919 6.130994 6.725996 22 C 9.482945 7.379769 7.568376 7.321352 7.829943 23 C 9.563793 7.549673 7.587102 7.508783 7.869200 24 C 8.700021 6.689600 6.544523 6.558749 6.808088 25 C 7.654306 5.489387 5.290298 5.200560 5.507898 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555352 3.568934 28 C 4.597018 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698125 4.708384 5.895264 34 H 4.697015 2.633766 1.919647 2.483457 3.013875 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920483 5.584601 5.822678 4.937015 5.689062 37 H 8.702507 6.485010 6.814046 6.306310 7.010535 38 H 10.308100 8.251584 8.534822 8.253750 8.806348 39 H 9.005045 7.135471 6.874216 7.026174 7.143434 40 H 7.113625 4.984554 4.556720 4.566846 4.735479 41 H 4.521901 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115616 6.037962 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189097 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494497 7.725626 10.095578 8.029962 33 H 5.475625 7.186635 7.019940 11.443317 8.012810 34 H 2.475529 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807053 6.924384 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662983 4.600183 9.537686 5.744839 45 H 2.630121 3.928236 3.453825 7.855859 4.313803 46 H 2.745225 4.783689 4.141554 8.473359 5.015233 47 H 2.699287 4.527010 4.395815 9.380735 5.560390 48 H 3.427759 5.713920 5.375400 10.150865 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002526 7.889280 6.678356 27 C 8.708351 9.621404 9.373716 8.144678 7.051943 28 C 10.085298 11.002955 10.737482 9.490127 8.418091 29 C 10.820789 11.835268 11.697761 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320384 9.088981 31 C 8.922699 10.050320 10.128461 9.088315 7.828912 32 H 8.952190 9.515739 9.234410 8.341196 7.701065 33 H 8.978928 10.029575 10.217149 9.383615 8.255804 34 H 5.152265 6.030231 5.847308 4.707373 3.523091 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289030 9.090338 8.710374 7.424910 6.429672 42 H 11.895422 12.901265 12.738035 11.530910 10.401180 43 H 10.988960 12.147510 12.255275 11.215600 9.954345 44 H 6.706755 7.877212 8.208354 7.448700 6.200803 45 H 5.307372 6.353996 6.568902 5.799393 4.633463 46 H 6.364357 7.339651 7.212895 6.060877 4.841202 47 H 6.750106 7.894857 8.043419 7.082294 5.781810 48 H 7.781495 8.868919 8.852969 7.736350 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145817 5.725060 6.274646 6.269694 33 H 3.384835 4.294068 4.722408 4.435513 3.549194 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235096 8.257744 9.529639 9.937890 9.111977 37 H 8.324835 9.154277 10.513490 11.134174 10.470004 38 H 10.034898 10.648223 12.030650 12.830833 12.334618 39 H 8.106724 8.179946 9.477240 10.591411 10.541757 40 H 5.850891 6.104222 7.452404 8.450280 8.274836 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913403 5.448332 48 H 2.664195 3.039433 3.796019 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728726 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762252 9.341175 8.022049 5.255950 5.199292 37 H 9.095787 9.397646 9.049956 5.699020 6.827652 38 H 10.983219 10.334270 10.833379 7.059774 8.936285 39 H 9.382285 8.349276 9.756959 4.968016 8.038921 40 H 7.071507 7.170710 7.728534 2.697864 5.585441 41 H 3.358203 5.068158 4.992425 3.153527 4.414105 42 H 3.376697 6.959481 5.209149 6.904070 5.946091 43 H 2.129267 6.949350 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254888 46 H 4.353082 7.437941 6.386797 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842505 2.509436 48 H 3.199725 7.599709 5.770390 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845891 10.140879 7.356128 5.430043 42 H 10.993071 12.212232 13.901589 11.573617 9.471830 43 H 9.607853 11.095344 13.061157 11.490808 9.186477 44 H 5.523337 6.715921 8.683771 7.987706 5.781726 45 H 4.825239 5.497337 7.203568 6.322980 4.276846 46 H 5.801267 6.804489 8.360302 6.285717 3.968417 47 H 5.430113 6.938916 8.819482 7.495930 5.128513 48 H 6.718461 8.073490 9.858029 7.989880 5.623918 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188003 4.651098 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316997 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769169741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370697709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000008 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004718 0.000001701 2 9 0.000002534 0.000003772 0.000001755 3 9 -0.000002032 -0.000001724 -0.000000950 4 8 -0.000000848 -0.000001076 -0.000000520 5 7 0.000003950 -0.000000983 0.000000219 6 7 0.000003985 -0.000003161 -0.000000451 7 7 0.000006235 -0.000002592 0.000000113 8 7 -0.000001218 0.000000965 0.000000156 9 7 -0.000003337 -0.000006689 -0.000002881 10 6 0.000005290 -0.000003904 -0.000000581 11 6 0.000005513 -0.000000674 0.000000592 12 6 0.000002635 0.000000458 0.000000598 13 6 0.000000275 0.000000721 0.000000287 14 6 -0.000000898 0.000002742 0.000000832 15 6 -0.000003334 0.000002967 0.000000521 16 6 -0.000000879 0.000002705 0.000000749 17 6 -0.000000310 0.000003246 0.000001086 18 6 -0.000001096 0.000001295 0.000000433 19 6 -0.000003073 -0.000005241 -0.000002464 20 6 -0.000001544 -0.000000374 -0.000000404 21 6 -0.000000915 -0.000000300 -0.000000242 22 6 -0.000001364 -0.000001913 -0.000000922 23 6 -0.000002457 -0.000003670 -0.000001653 24 6 -0.000003070 -0.000003786 -0.000001775 25 6 -0.000002584 -0.000002158 -0.000001166 26 6 0.000000228 0.000000901 0.000000350 27 6 -0.000000910 -0.000000520 -0.000000321 28 6 -0.000000953 -0.000000322 -0.000000264 29 6 0.000000183 0.000001182 0.000000456 30 6 0.000001354 0.000002572 0.000001157 31 6 0.000001405 0.000002387 0.000001039 32 1 0.000005574 -0.000005632 -0.000001114 33 1 0.000005858 0.000000815 0.000001234 34 1 -0.000001110 -0.000000996 -0.000000531 35 1 -0.000000043 0.000004088 0.000001458 36 1 -0.000000045 0.000003899 0.000001358 37 1 -0.000000072 0.000001037 0.000000353 38 1 -0.000000947 -0.000001804 -0.000000814 39 1 -0.000003917 -0.000005116 -0.000002451 40 1 -0.000003055 -0.000002232 -0.000001300 41 1 -0.000001784 -0.000001734 -0.000000903 42 1 0.000000136 0.000001262 0.000000475 43 1 0.000002264 0.000003796 0.000001714 44 1 0.000003445 0.000001998 0.000001261 45 1 0.000002610 0.000000015 0.000000442 46 1 -0.000004178 0.000001581 -0.000000098 47 1 -0.000004139 0.000004356 0.000000895 48 1 -0.000003443 0.000003124 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006689 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 74 DE= 1.82D-11 DEPred=-3.94D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00239 0.00270 0.00277 0.00671 Eigenvalues --- 0.00834 0.01153 0.01418 0.01577 0.01694 Eigenvalues --- 0.01829 0.01897 0.01941 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02252 0.02257 0.02267 0.02281 0.02292 Eigenvalues --- 0.02306 0.02314 0.02322 0.02342 0.02514 Eigenvalues --- 0.02621 0.02775 0.03690 0.03972 0.04693 Eigenvalues --- 0.04755 0.04997 0.05398 0.05456 0.05594 Eigenvalues --- 0.05698 0.05904 0.05974 0.06529 0.06926 Eigenvalues --- 0.07514 0.08271 0.08387 0.09584 0.12917 Eigenvalues --- 0.14920 0.15066 0.15861 0.15906 0.15981 Eigenvalues --- 0.15996 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16026 0.16076 0.16104 0.16631 0.17216 Eigenvalues --- 0.19255 0.19721 0.21173 0.22044 0.22075 Eigenvalues --- 0.22767 0.22905 0.23169 0.23801 0.23966 Eigenvalues --- 0.24468 0.24573 0.24696 0.24995 0.25016 Eigenvalues --- 0.25377 0.25584 0.25789 0.26594 0.27053 Eigenvalues --- 0.29442 0.29903 0.30467 0.31620 0.32447 Eigenvalues --- 0.33354 0.34043 0.34779 0.34959 0.35028 Eigenvalues --- 0.35061 0.35131 0.35354 0.35834 0.35942 Eigenvalues --- 0.35956 0.35993 0.36037 0.36066 0.36203 Eigenvalues --- 0.36381 0.36497 0.36585 0.36929 0.38396 Eigenvalues --- 0.39432 0.41170 0.41579 0.42395 0.42767 Eigenvalues --- 0.43087 0.43714 0.46140 0.46258 0.46619 Eigenvalues --- 0.46933 0.47329 0.47613 0.48004 0.48350 Eigenvalues --- 0.48841 0.49308 0.50224 0.52245 0.52687 Eigenvalues --- 0.53372 0.53677 0.54668 0.55647 0.60193 Eigenvalues --- 0.63551 0.67585 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.38438560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77225 0.22775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 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-0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 -0.00000 0.00000 -0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00472 0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.134310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902071 8.102050 6.705069 2 9 0 -1.702566 11.028473 3.033276 3 9 0 2.318830 9.176360 -0.076741 4 8 0 1.178285 8.316398 4.488231 5 7 0 1.080212 11.285395 4.982137 6 7 0 2.363787 11.070272 5.335499 7 7 0 2.163358 13.021390 4.213838 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574659 4.013475 12.030606 10 6 0 2.969196 12.138478 4.854027 11 6 0 0.981872 12.445088 4.312210 12 6 0 0.046744 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259691 7.087763 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170223 7.374763 8.071368 18 6 0 -0.876679 7.028121 7.795300 19 6 0 2.819459 4.524364 11.314606 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207145 6.275954 10.079602 22 6 0 0.688112 5.664681 10.935349 23 6 0 1.889300 5.153231 10.433615 24 6 0 2.179056 5.260891 9.070845 25 6 0 1.273962 5.871893 8.223260 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220313 9.175152 1.993049 28 6 0 1.315265 9.632003 0.691717 29 6 0 0.419270 10.535675 0.152276 30 6 0 -0.609692 11.000307 0.959595 31 6 0 -0.701804 10.541718 2.258280 32 1 0 4.029103 12.288366 4.976008 33 1 0 0.044320 12.819365 3.936182 34 1 0 0.998555 7.859067 5.327145 35 1 0 -2.084889 8.972556 4.124024 36 1 0 -2.727217 7.231653 8.980906 37 1 0 -1.123467 6.681975 10.483719 38 1 0 0.467942 5.586115 11.989915 39 1 0 3.106866 4.864882 8.684392 40 1 0 1.491724 5.950128 7.168680 41 1 0 1.938774 8.470460 2.379787 42 1 0 0.529068 10.867680 -0.869145 43 1 0 -1.335773 11.712380 0.596530 44 1 0 -0.907778 10.831032 5.207139 45 1 0 0.197772 9.919855 6.242131 46 1 0 -0.407925 6.452240 3.720857 47 1 0 -2.174129 6.514484 3.626849 48 1 0 -1.195182 7.385559 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381519 3.407040 5.619115 3.011396 0.000000 6 N 6.198009 4.673029 5.734218 3.115622 1.348595 7 N 7.487637 4.506752 5.763462 4.814832 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522057 9 N 9.328763 12.570252 13.221964 9.008061 10.429956 10 C 7.361446 5.135427 5.788747 4.236681 2.076638 11 C 6.298631 3.293733 5.633376 4.137105 1.342893 12 C 3.966392 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753252 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949934 18 C 2.538531 6.273896 8.763289 4.101127 5.465134 19 C 8.172122 11.460042 12.314807 7.979497 9.425322 20 C 3.975685 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629799 10.860212 6.111159 7.261951 22 C 6.060153 9.845220 11.672928 6.988363 8.196762 23 C 6.749431 10.108659 11.262222 6.771910 8.244797 24 C 6.283862 9.207834 9.951319 5.598037 7.363398 25 C 4.971695 7.898479 8.994513 4.464886 6.312561 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603983 29 C 7.739051 3.611813 2.347022 4.929685 4.932188 30 C 6.831205 2.344210 3.602362 4.780324 4.372401 31 C 5.528751 1.356124 4.054720 3.668715 3.338868 32 H 8.279859 6.181712 6.175749 4.913412 3.114795 33 H 6.212971 2.659726 5.877791 4.676254 2.126066 34 H 4.143983 4.754264 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130221 10.549192 6.050930 6.849780 37 H 4.411150 8.645027 11.383966 6.626861 7.504337 38 H 6.754000 10.702885 12.724772 8.014630 9.053486 39 H 7.106637 9.646533 9.796290 5.765428 7.683554 40 H 4.914381 7.286606 7.974258 3.589190 5.780604 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266500 2.557342 4.498979 5.744434 5.025221 44 H 3.697071 2.323004 6.408457 3.345426 2.051628 45 H 3.623223 3.890638 6.706699 2.570729 2.056936 46 H 4.224708 4.805286 5.410894 2.565153 5.211983 47 H 3.539167 4.577204 6.402253 3.902250 5.932043 48 H 4.648318 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802502 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857511 0.000000 11 C 2.201574 1.318223 5.760060 11.721274 2.082555 12 C 2.439447 3.586973 3.289162 9.912102 3.467110 13 C 3.200925 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692946 6.888727 3.133422 10.287273 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457477 8.095978 2.300788 7.744513 7.710895 18 C 5.735000 7.614983 1.376318 6.843998 7.039716 19 C 8.877290 11.092828 6.465356 1.159306 9.986804 20 C 6.213902 8.285746 2.455675 5.377983 7.509305 21 C 7.218150 9.248101 3.729225 4.819467 8.471421 22 C 7.961572 10.073542 4.867495 3.501174 9.170381 23 C 7.824787 10.033377 5.070903 2.586476 9.005091 24 C 6.909112 9.155113 4.228731 3.501991 8.105990 25 C 6.045662 8.245108 2.849338 4.821079 7.314072 26 C 3.629064 4.166224 4.411393 11.314359 4.264330 27 C 4.008863 4.540351 5.169765 11.529891 4.474940 28 C 4.973201 4.961103 6.512329 12.854692 5.132517 29 C 5.561720 5.071184 7.179929 13.913672 5.583687 30 C 5.291030 4.729130 6.659035 13.743795 5.410219 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878296 10.883367 1.077380 33 H 3.224491 2.146679 6.089708 12.471034 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344543 8.953419 3.340411 7.705257 8.576549 37 H 7.610667 9.502779 4.075150 5.620154 8.844023 38 H 8.829012 10.891516 5.825491 3.482319 10.005530 39 H 7.090424 9.349048 4.862102 3.484375 8.221670 40 H 5.507895 7.693174 2.492084 5.632723 6.770245 41 H 3.959278 4.911735 4.922411 10.755423 4.542905 42 H 6.473395 5.757264 8.248441 14.921773 6.350106 43 H 6.046228 5.200225 7.413644 14.632961 6.069646 44 H 3.282811 3.900794 3.764365 10.636306 4.106706 45 H 2.614778 4.194881 2.694342 8.932811 3.811813 46 H 5.622782 7.071652 2.925241 9.532076 6.709868 47 H 6.653373 7.842077 3.442714 10.484595 7.719396 48 H 5.883873 6.795911 4.133242 11.228438 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644138 4.772848 3.903955 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730711 8.837628 8.883708 8.882137 9.192031 20 C 7.543899 5.242757 5.251221 4.913001 5.438435 21 C 8.528469 6.307841 6.508917 6.130994 6.725996 22 C 9.482942 7.379767 7.568374 7.321352 7.829942 23 C 9.563796 7.549675 7.587102 7.508782 7.869197 24 C 8.700031 6.689607 6.544526 6.558748 6.808083 25 C 7.654314 5.489394 5.290301 5.200560 5.507893 26 C 3.286692 2.527580 1.516864 2.516092 3.004561 27 C 4.015949 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636838 7.565510 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920477 5.584596 5.822676 4.937015 5.689064 37 H 8.702496 6.485001 6.814041 6.306309 7.010536 38 H 10.308093 8.251579 8.534819 8.253749 8.806348 39 H 9.005060 7.135481 6.874220 7.026174 7.143428 40 H 7.113639 4.984566 4.556727 4.566846 4.735472 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115616 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429125 7.715332 32 H 7.056282 8.494492 7.725625 10.095583 8.029963 33 H 5.475624 7.186631 7.019939 11.443321 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473447 8.682422 8.600892 13.557680 9.809164 44 H 3.045360 4.662979 4.600182 9.537689 5.744840 45 H 2.630120 3.928231 3.453824 7.855862 4.313803 46 H 2.745225 4.783690 4.141553 8.473355 5.015230 47 H 2.699288 4.527013 4.395815 9.380731 5.560388 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889282 6.678358 27 C 8.708348 9.621402 9.373716 8.144680 7.051945 28 C 10.085296 11.002953 10.737481 9.490128 8.418093 29 C 10.820786 11.835266 11.697761 10.510045 9.360670 30 C 10.278915 11.387224 11.410097 10.320387 9.088984 31 C 8.922697 10.050318 10.128461 9.088318 7.828915 32 H 8.952182 9.515733 9.234413 8.341208 7.701076 33 H 8.978924 10.029572 10.217152 9.383623 8.255812 34 H 5.152263 6.030229 5.847308 4.707376 3.523094 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090335 8.710373 7.424912 6.429674 42 H 11.895420 12.901262 12.738035 11.530912 10.401182 43 H 10.988958 12.147508 12.255275 11.215602 9.954347 44 H 6.706752 7.877210 8.208357 7.448707 6.200810 45 H 5.307368 6.353994 6.568904 5.799400 4.633471 46 H 6.364357 7.339649 7.212891 6.060870 4.841196 47 H 6.750108 7.894857 8.043415 7.082288 5.781804 48 H 7.781495 8.868918 8.852966 7.736345 6.466788 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145818 5.725061 6.274648 6.269695 33 H 3.384834 4.294067 4.722407 4.435512 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324831 9.154273 10.513486 11.134170 10.470000 38 H 10.034894 10.648219 12.030646 12.830830 12.334615 39 H 8.106728 8.179949 9.477243 10.591414 10.541761 40 H 5.850897 6.104227 7.452408 8.450284 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728726 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762250 9.341168 8.022044 5.255949 5.199292 37 H 9.095783 9.397631 9.049946 5.699015 6.827651 38 H 10.983216 10.334260 10.833373 7.059771 8.936284 39 H 9.382289 8.349296 9.756971 4.968020 8.038922 40 H 7.071513 7.170729 7.728547 2.697872 5.585442 41 H 3.358203 5.068159 4.992423 3.153527 4.414105 42 H 3.376697 6.959483 5.209147 6.904069 5.946091 43 H 2.129267 6.949351 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707844 2.392760 3.254888 46 H 4.353083 7.437942 6.386797 2.556856 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199726 7.599710 5.770389 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845886 10.140875 7.356131 5.430047 42 H 10.993070 12.212228 13.901585 11.573620 9.471834 43 H 9.607851 11.095340 13.061154 11.490813 9.186481 44 H 5.523332 6.715913 8.683767 7.987716 5.781736 45 H 4.825233 5.497327 7.203562 6.322991 4.276860 46 H 5.801269 6.804490 8.360301 6.285709 3.968408 47 H 5.430117 6.938920 8.819483 7.495921 5.128503 48 H 6.718463 8.073491 9.858028 7.989873 5.623912 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769687065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371215021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2007 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2409 2175. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004728 0.000001694 2 9 0.000002556 0.000003766 0.000001746 3 9 -0.000002062 -0.000001713 -0.000000934 4 8 -0.000000854 -0.000001081 -0.000000516 5 7 0.000004050 -0.000001073 0.000000286 6 7 0.000003862 -0.000003117 -0.000000507 7 7 0.000006353 -0.000002530 0.000000106 8 7 -0.000001298 0.000001031 0.000000127 9 7 -0.000003400 -0.000006640 -0.000002940 10 6 0.000005265 -0.000003930 -0.000000579 11 6 0.000005461 -0.000000740 0.000000622 12 6 0.000002679 0.000000515 0.000000608 13 6 0.000000241 0.000000715 0.000000305 14 6 -0.000000914 0.000002739 0.000000834 15 6 -0.000003326 0.000002974 0.000000535 16 6 -0.000000720 0.000002615 0.000000865 17 6 -0.000000367 0.000003252 0.000001110 18 6 -0.000001010 0.000001312 0.000000259 19 6 -0.000002869 -0.000005385 -0.000002267 20 6 -0.000001507 -0.000000405 -0.000000368 21 6 -0.000000956 -0.000000290 -0.000000263 22 6 -0.000001475 -0.000001879 -0.000000893 23 6 -0.000002488 -0.000003641 -0.000001718 24 6 -0.000003067 -0.000003745 -0.000001889 25 6 -0.000002601 -0.000002133 -0.000001199 26 6 0.000000276 0.000000861 0.000000361 27 6 -0.000000896 -0.000000527 -0.000000339 28 6 -0.000000909 -0.000000356 -0.000000264 29 6 0.000000193 0.000001181 0.000000440 30 6 0.000001352 0.000002590 0.000001127 31 6 0.000001322 0.000002430 0.000001086 32 1 0.000005581 -0.000005626 -0.000001119 33 1 0.000005815 0.000000843 0.000001214 34 1 -0.000001108 -0.000000999 -0.000000533 35 1 -0.000000044 0.000004094 0.000001449 36 1 -0.000000060 0.000003890 0.000001381 37 1 -0.000000075 0.000001016 0.000000351 38 1 -0.000000949 -0.000001830 -0.000000781 39 1 -0.000003889 -0.000005110 -0.000002442 40 1 -0.000003055 -0.000002218 -0.000001266 41 1 -0.000001793 -0.000001731 -0.000000906 42 1 0.000000136 0.000001263 0.000000471 43 1 0.000002263 0.000003800 0.000001715 44 1 0.000003438 0.000001999 0.000001257 45 1 0.000002603 0.000000017 0.000000419 46 1 -0.000004185 0.000001584 -0.000000101 47 1 -0.000004140 0.000004354 0.000000893 48 1 -0.000003443 0.000003126 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000015 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 75 DE= -2.00D-11 DEPred=-3.13D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00239 0.00263 0.00318 0.00690 Eigenvalues --- 0.00826 0.01149 0.01404 0.01573 0.01693 Eigenvalues --- 0.01826 0.01891 0.01940 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02270 0.02281 0.02293 Eigenvalues --- 0.02306 0.02314 0.02319 0.02344 0.02514 Eigenvalues --- 0.02619 0.02773 0.03702 0.03951 0.04689 Eigenvalues --- 0.04786 0.04994 0.05412 0.05457 0.05593 Eigenvalues --- 0.05700 0.05894 0.05976 0.06525 0.06908 Eigenvalues --- 0.07523 0.08171 0.08439 0.09576 0.12917 Eigenvalues --- 0.15014 0.15071 0.15879 0.15900 0.15983 Eigenvalues --- 0.15999 0.16003 0.16004 0.16009 0.16021 Eigenvalues --- 0.16028 0.16079 0.16114 0.16682 0.17222 Eigenvalues --- 0.19251 0.19741 0.21205 0.22038 0.22054 Eigenvalues --- 0.22730 0.22896 0.23155 0.23803 0.23952 Eigenvalues --- 0.24469 0.24562 0.24696 0.24993 0.25017 Eigenvalues --- 0.25377 0.25597 0.25802 0.26493 0.27165 Eigenvalues --- 0.29475 0.29928 0.30466 0.31607 0.32500 Eigenvalues --- 0.33372 0.34057 0.34765 0.34962 0.35028 Eigenvalues --- 0.35083 0.35139 0.35343 0.35833 0.35939 Eigenvalues --- 0.35955 0.35993 0.36037 0.36070 0.36204 Eigenvalues --- 0.36382 0.36496 0.36591 0.36916 0.38201 Eigenvalues --- 0.39459 0.41177 0.41716 0.42408 0.42763 Eigenvalues --- 0.43087 0.43734 0.46136 0.46257 0.46658 Eigenvalues --- 0.46928 0.47326 0.47614 0.48016 0.48355 Eigenvalues --- 0.48841 0.49345 0.50344 0.52100 0.52676 Eigenvalues --- 0.53393 0.53702 0.54669 0.55601 0.60150 Eigenvalues --- 0.63552 0.67210 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.53882411D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87132395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00000 -0.00000 1.23637 D6 -0.85902 -0.00000 0.00000 -0.00000 -0.00000 -0.85902 D7 -2.94172 0.00000 0.00000 -0.00000 -0.00000 -2.94172 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07628 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.241842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902075 8.102040 6.705066 2 9 0 -1.702563 11.028478 3.033281 3 9 0 2.318823 9.176356 -0.076745 4 8 0 1.178283 8.316393 4.488227 5 7 0 1.080218 11.285391 4.982136 6 7 0 2.363794 11.070263 5.335492 7 7 0 2.163367 13.021384 4.213836 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574663 4.013490 12.030611 10 6 0 2.969205 12.138469 4.854020 11 6 0 0.981879 12.445086 4.312212 12 6 0 0.046749 10.313274 5.239723 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257056 8.317694 4.394704 15 6 0 -1.259697 7.087767 3.486261 16 6 0 -1.426515 7.894092 5.823189 17 6 0 -2.170227 7.374752 8.071365 18 6 0 -0.876681 7.028119 7.795300 19 6 0 2.819462 4.524374 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207155 6.275939 10.079600 22 6 0 0.688103 5.664669 10.935348 23 6 0 1.889301 5.153238 10.433619 24 6 0 2.179066 5.260914 9.070851 25 6 0 1.273971 5.871911 8.223265 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993047 28 6 0 1.315260 9.632002 0.691715 29 6 0 0.419267 10.535677 0.152277 30 6 0 -0.609692 11.000312 0.959598 31 6 0 -0.701804 10.541721 2.258282 32 1 0 4.029113 12.288352 4.975997 33 1 0 0.044327 12.819367 3.936188 34 1 0 0.998554 7.859065 5.327143 35 1 0 -2.084890 8.972561 4.124027 36 1 0 -2.727223 7.231639 8.980901 37 1 0 -1.123484 6.681944 10.483713 38 1 0 0.467927 5.586091 11.989911 39 1 0 3.106883 4.864919 8.684401 40 1 0 1.491740 5.950159 7.168687 41 1 0 1.938769 8.470455 2.379783 42 1 0 0.529065 10.867682 -0.869144 43 1 0 -1.335771 11.712386 0.596534 44 1 0 -0.907772 10.831032 5.207142 45 1 0 0.197778 9.919852 6.242131 46 1 0 -0.407932 6.452241 3.720852 47 1 0 -2.174136 6.514488 3.626850 48 1 0 -1.195192 7.385564 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381531 3.407038 5.619114 3.011396 0.000000 6 N 6.198021 4.673027 5.734214 3.115620 1.348595 7 N 7.487648 4.506750 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522054 9 N 9.328763 12.570248 13.221967 9.008062 10.429948 10 C 7.361458 5.135424 5.788744 4.236681 2.076638 11 C 6.298642 3.293732 5.633378 4.137107 1.342893 12 C 3.966402 2.905167 5.892345 2.415087 1.442020 13 C 3.993406 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753246 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205255 7.104996 2.957268 4.300231 17 C 1.712111 6.241051 9.475708 4.993805 5.949943 18 C 2.538531 6.273897 8.763290 4.101129 5.465136 19 C 8.172122 11.460039 12.314810 7.979498 9.425314 20 C 3.975686 7.546533 9.492252 4.775288 6.240487 21 C 4.688787 8.629802 10.860217 6.111165 7.261961 22 C 6.060152 9.845222 11.672934 6.988368 8.196768 23 C 6.749431 10.108656 11.262225 6.771910 8.244791 24 C 6.283863 9.207828 9.951318 5.598032 7.363381 25 C 4.971696 7.898473 8.994512 4.464880 6.312545 26 C 5.203102 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343608 4.020335 4.603983 29 C 7.739053 3.611813 2.347022 4.929685 4.932187 30 C 6.831208 2.344210 3.602362 4.780324 4.372400 31 C 5.528754 1.356124 4.054720 3.668715 3.338866 32 H 8.279871 6.181709 6.175744 4.913411 3.114795 33 H 6.212982 2.659727 5.877796 4.676256 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012910 36 H 2.442867 7.130225 10.549192 6.050933 6.849791 37 H 4.411149 8.645035 11.383973 6.626870 7.504357 38 H 6.753999 10.702889 12.724779 8.014638 9.053498 39 H 7.106638 9.646522 9.796286 5.765418 7.683528 40 H 4.914382 7.286596 7.974252 3.589176 5.780576 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892006 43 H 7.266503 2.557343 4.498979 5.744434 5.025220 44 H 3.697083 2.323004 6.408458 3.345426 2.051628 45 H 3.623236 3.890638 6.706699 2.570729 2.056936 46 H 4.224703 4.805285 5.410890 2.565152 5.211983 47 H 3.539157 4.577205 6.402252 3.902249 5.932043 48 H 4.648312 3.725417 4.679273 3.269540 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802493 12.009825 7.607107 0.000000 10 C 1.318864 1.356005 6.148275 10.857501 0.000000 11 C 2.201574 1.318223 5.760057 11.721264 2.082555 12 C 2.439447 3.586973 3.289159 9.912095 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463628 10.008934 5.715818 15 C 5.692945 6.888727 3.133426 10.287280 6.727851 16 C 4.969140 6.462692 1.301349 8.865831 6.186790 17 C 6.457488 8.095988 2.300788 7.744513 7.710906 18 C 5.735003 7.614986 1.376318 6.843999 7.039719 19 C 8.877283 11.092819 6.465357 1.159306 9.986795 20 C 6.213902 8.285745 2.455675 5.377983 7.509305 21 C 7.218163 9.248113 3.729226 4.819468 8.471434 22 C 7.961581 10.073549 4.867496 3.501175 9.170390 23 C 7.824782 10.033370 5.070904 2.586476 9.005085 24 C 6.909093 9.155094 4.228731 3.501991 8.105969 25 C 6.045644 8.245090 2.849338 4.821079 7.314053 26 C 3.629061 4.166224 4.411392 11.314359 4.264328 27 C 4.008859 4.540351 5.169765 11.529892 4.474938 28 C 4.973197 4.961103 6.512329 12.854694 5.132514 29 C 5.561716 5.071183 7.179929 13.913672 5.583683 30 C 5.291027 4.729129 6.659034 13.743793 5.410216 31 C 4.375668 4.264050 5.336794 12.506174 4.771139 32 H 2.094341 2.144582 6.878294 10.883357 1.077380 33 H 3.224491 2.146679 6.089705 12.471024 3.140215 34 H 3.489376 5.407937 1.967711 8.146243 4.735041 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344556 8.953431 3.340411 7.705257 8.576562 37 H 7.610692 9.502802 4.075151 5.620154 8.844050 38 H 8.829029 10.891531 5.825492 3.482319 10.005548 39 H 7.090393 9.349016 4.862101 3.484376 8.221636 40 H 5.507862 7.693143 2.492083 5.632723 6.770212 41 H 3.959275 4.911736 4.922412 10.755425 4.542903 42 H 6.473390 5.757262 8.248441 14.921773 6.350102 43 H 6.046224 5.200223 7.413643 14.632960 6.069642 44 H 3.282812 3.900794 3.764361 10.636299 4.106706 45 H 2.614779 4.194881 2.694338 8.932803 3.811814 46 H 5.622779 7.071651 2.925247 9.532086 6.709866 47 H 6.653371 7.842078 3.442717 10.484603 7.719395 48 H 5.883872 6.795911 4.133246 11.228446 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504108 1.499575 2.477745 17 C 7.055160 4.644146 4.772851 3.903954 4.683439 18 C 6.702960 4.263325 4.239469 3.656739 4.326439 19 C 10.730702 8.837622 8.883707 8.882138 9.192038 20 C 7.543897 5.242756 5.251221 4.913001 5.438438 21 C 8.528478 6.307848 6.508922 6.130995 6.725996 22 C 9.482947 7.379770 7.568377 7.321353 7.829944 23 C 9.563789 7.549670 7.587102 7.508784 7.869204 24 C 8.700013 6.689593 6.544520 6.558749 6.808092 25 C 7.654298 5.489381 5.290295 5.200561 5.507902 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568934 28 C 4.597019 4.770495 3.793368 4.696418 4.573076 29 C 4.611663 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698127 4.708385 5.895266 34 H 4.697015 2.633765 1.919647 2.483458 3.013876 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920488 5.584605 5.822680 4.937015 5.689060 37 H 8.702516 6.485017 6.814051 6.306311 7.010534 38 H 10.308105 8.251587 8.534825 8.253750 8.806349 39 H 9.005032 7.135461 6.874211 7.026174 7.143440 40 H 7.113612 4.984544 4.556715 4.566846 4.735485 41 H 4.521903 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152906 5.413376 6.115616 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261829 6.736605 27 C 4.828744 7.189097 6.532476 10.539381 7.366115 28 C 6.072041 8.467765 7.876911 11.882609 8.742269 29 C 6.522586 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685549 9.047989 31 C 4.499301 6.780700 6.560073 11.429123 7.715332 32 H 7.056283 8.494503 7.725629 10.095575 8.029963 33 H 5.475626 7.186638 7.019940 11.443312 8.012808 34 H 2.475530 4.219774 3.209171 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271755 9.807054 6.924385 42 H 7.579832 9.970930 9.580760 13.925780 10.588270 43 H 6.473448 8.682424 8.600893 13.557678 9.809164 44 H 3.045362 4.662986 4.600183 9.537682 5.744838 45 H 2.630122 3.928241 3.453826 7.855855 4.313801 46 H 2.745225 4.783688 4.141556 8.473365 5.015236 47 H 2.699287 4.527006 4.395814 9.380738 5.560390 48 H 3.427759 5.713919 5.375400 10.150869 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708353 9.621406 9.373717 8.144677 7.051941 28 C 10.085301 11.002957 10.737483 9.490126 8.418090 29 C 10.820791 11.835270 11.697762 10.510042 9.360666 30 C 10.278919 11.387228 11.410097 10.320382 9.088979 31 C 8.922701 10.050321 10.128460 9.088313 7.828910 32 H 8.952197 9.515745 9.234407 8.341187 7.701057 33 H 8.978931 10.029576 10.217145 9.383607 8.255797 34 H 5.152268 6.030233 5.847309 4.707371 3.523089 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910541 4.235530 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090340 8.710375 7.424909 6.429671 42 H 11.895424 12.901266 12.738036 11.530909 10.401179 43 H 10.988962 12.147511 12.255274 11.215597 9.954342 44 H 6.706757 7.877213 8.208351 7.448694 6.200797 45 H 5.307376 6.353998 6.568898 5.799385 4.633455 46 H 6.364359 7.339653 7.212900 6.060883 4.841209 47 H 6.750104 7.894856 8.043421 7.082299 5.781815 48 H 7.781496 8.868921 8.852973 7.736355 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145814 5.725056 6.274642 6.269691 33 H 3.384838 4.294072 4.722412 4.435517 3.549196 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257745 9.529639 9.937891 9.111978 37 H 8.324839 9.154281 10.513494 11.134178 10.470008 38 H 10.034900 10.648226 12.030653 12.830836 12.334621 39 H 8.106720 8.179943 9.477237 10.591408 10.541753 40 H 5.850887 6.104219 7.452401 8.450277 8.274832 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360026 3.612576 4.717620 5.485748 5.324488 47 H 3.996330 4.612016 5.523567 5.913404 5.448333 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728723 0.000000 33 H 2.925705 4.152312 0.000000 34 H 4.416534 5.378306 5.239265 0.000000 35 H 2.802890 7.007236 4.400769 3.492132 0.000000 36 H 7.762254 9.341182 8.022052 5.255952 5.199291 37 H 9.095791 9.397660 9.049963 5.699024 6.827653 38 H 10.983221 10.334280 10.833382 7.059777 8.936285 39 H 9.382281 8.349260 9.756947 4.968012 8.038921 40 H 7.071503 7.170694 7.728523 2.697858 5.585441 41 H 3.358203 5.068155 4.992428 3.153527 4.414105 42 H 3.376697 6.959477 5.209152 6.904070 5.946091 43 H 2.129267 6.949346 3.779334 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532856 2.452073 45 H 4.131225 4.678891 3.707844 2.392758 3.254888 46 H 4.353081 7.437939 6.386798 2.556858 3.053972 47 H 4.501038 8.581259 6.690946 3.842505 2.509436 48 H 3.199725 7.599708 5.770392 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845895 10.140882 7.356126 5.430039 42 H 10.993071 12.212236 13.901592 11.573614 9.471827 43 H 9.607854 11.095347 13.061159 11.490804 9.186473 44 H 5.523341 6.715927 8.683773 7.987697 5.781717 45 H 4.825244 5.497345 7.203571 6.322968 4.276834 46 H 5.801266 6.804489 8.360304 6.285725 3.968426 47 H 5.430109 6.938911 8.819480 7.495937 5.128521 48 H 6.718459 8.073490 9.858030 7.989886 5.623925 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373227 6.437557 6.188003 4.651097 4.329902 47 H 4.721967 6.817005 6.074851 4.767972 4.905321 48 H 3.316998 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768960283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370488257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000001 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3329 2862. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004710 0.000001702 2 9 0.000002545 0.000003763 0.000001746 3 9 -0.000002056 -0.000001711 -0.000000935 4 8 -0.000000878 -0.000001048 -0.000000501 5 7 0.000003964 -0.000001021 0.000000244 6 7 0.000003972 -0.000003178 -0.000000451 7 7 0.000006221 -0.000002611 0.000000108 8 7 -0.000001190 0.000000966 0.000000150 9 7 -0.000003375 -0.000006664 -0.000002917 10 6 0.000005277 -0.000003893 -0.000000590 11 6 0.000005525 -0.000000614 0.000000592 12 6 0.000002648 0.000000481 0.000000592 13 6 0.000000314 0.000000710 0.000000286 14 6 -0.000000903 0.000002742 0.000000846 15 6 -0.000003332 0.000002962 0.000000513 16 6 -0.000000939 0.000002714 0.000000718 17 6 -0.000000311 0.000003260 0.000001087 18 6 -0.000001120 0.000001282 0.000000442 19 6 -0.000002928 -0.000005341 -0.000002325 20 6 -0.000001525 -0.000000379 -0.000000377 21 6 -0.000000917 -0.000000297 -0.000000276 22 6 -0.000001432 -0.000001876 -0.000000899 23 6 -0.000002525 -0.000003629 -0.000001711 24 6 -0.000003068 -0.000003777 -0.000001858 25 6 -0.000002605 -0.000002141 -0.000001167 26 6 0.000000213 0.000000905 0.000000320 27 6 -0.000000929 -0.000000505 -0.000000311 28 6 -0.000000902 -0.000000346 -0.000000289 29 6 0.000000158 0.000001190 0.000000462 30 6 0.000001354 0.000002566 0.000001164 31 6 0.000001415 0.000002380 0.000001055 32 1 0.000005575 -0.000005633 -0.000001104 33 1 0.000005858 0.000000794 0.000001223 34 1 -0.000001104 -0.000000999 -0.000000535 35 1 -0.000000034 0.000004089 0.000001459 36 1 -0.000000037 0.000003893 0.000001358 37 1 -0.000000067 0.000001041 0.000000355 38 1 -0.000000932 -0.000001815 -0.000000799 39 1 -0.000003900 -0.000005129 -0.000002441 40 1 -0.000003057 -0.000002236 -0.000001294 41 1 -0.000001784 -0.000001735 -0.000000899 42 1 0.000000139 0.000001262 0.000000470 43 1 0.000002264 0.000003797 0.000001711 44 1 0.000003445 0.000001988 0.000001265 45 1 0.000002614 0.000000018 0.000000439 46 1 -0.000004183 0.000001579 -0.000000095 47 1 -0.000004140 0.000004358 0.000000890 48 1 -0.000003441 0.000003126 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006664 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 76 DE= 1.36D-11 DEPred=-1.24D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00239 0.00266 0.00311 0.00682 Eigenvalues --- 0.00830 0.01150 0.01410 0.01598 0.01694 Eigenvalues --- 0.01832 0.01894 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02240 0.02245 Eigenvalues --- 0.02251 0.02258 0.02269 0.02281 0.02292 Eigenvalues --- 0.02305 0.02314 0.02320 0.02349 0.02515 Eigenvalues --- 0.02624 0.02778 0.03701 0.03959 0.04689 Eigenvalues --- 0.04756 0.04997 0.05414 0.05455 0.05597 Eigenvalues --- 0.05699 0.05894 0.05969 0.06526 0.06915 Eigenvalues --- 0.07555 0.08222 0.08417 0.09585 0.12922 Eigenvalues --- 0.15036 0.15096 0.15861 0.15899 0.15982 Eigenvalues --- 0.15997 0.16002 0.16004 0.16009 0.16020 Eigenvalues --- 0.16027 0.16078 0.16107 0.16663 0.17236 Eigenvalues --- 0.19256 0.19829 0.21165 0.22041 0.22054 Eigenvalues --- 0.22742 0.22889 0.23169 0.23802 0.23954 Eigenvalues --- 0.24470 0.24569 0.24694 0.24992 0.25017 Eigenvalues --- 0.25385 0.25594 0.25792 0.26498 0.27156 Eigenvalues --- 0.29490 0.29918 0.30482 0.31612 0.32497 Eigenvalues --- 0.33345 0.34043 0.34776 0.34964 0.35027 Eigenvalues --- 0.35075 0.35134 0.35347 0.35833 0.35940 Eigenvalues --- 0.35954 0.35993 0.36038 0.36068 0.36204 Eigenvalues --- 0.36383 0.36496 0.36584 0.36926 0.38325 Eigenvalues --- 0.39449 0.41195 0.41698 0.42392 0.42766 Eigenvalues --- 0.43091 0.43720 0.46142 0.46263 0.46621 Eigenvalues --- 0.46933 0.47324 0.47613 0.48014 0.48365 Eigenvalues --- 0.48842 0.49332 0.50295 0.52140 0.52699 Eigenvalues --- 0.53391 0.53693 0.54661 0.55636 0.60185 Eigenvalues --- 0.63551 0.67508 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.94727521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08086165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.111968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102065 6.705073 2 9 0 -1.702573 11.028464 3.033268 3 9 0 2.318843 9.176369 -0.076733 4 8 0 1.178288 8.316406 4.488236 5 7 0 1.080200 11.285402 4.982139 6 7 0 2.363774 11.070286 5.335512 7 7 0 2.163344 13.021398 4.213841 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013454 12.030596 10 6 0 2.969182 12.138493 4.854040 11 6 0 0.981860 12.445091 4.312206 12 6 0 0.046735 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259679 7.087757 3.486264 16 6 0 -1.426512 7.894091 5.823187 17 6 0 -2.170215 7.374778 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819456 4.524346 11.314598 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207127 6.275984 10.079607 22 6 0 0.688128 5.664705 10.935352 23 6 0 1.889298 5.153220 10.433610 24 6 0 2.179038 5.260851 9.070833 25 6 0 1.273946 5.871858 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315273 9.632007 0.691721 29 6 0 0.419275 10.535673 0.152276 30 6 0 -0.609692 11.000301 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029087 12.288386 4.976028 33 1 0 0.044310 12.819362 3.936169 34 1 0 0.998557 7.859073 5.327149 35 1 0 -2.084889 8.972548 4.124018 36 1 0 -2.727207 7.231675 8.980914 37 1 0 -1.123433 6.682033 10.483729 38 1 0 0.467972 5.586163 11.989922 39 1 0 3.106834 4.864813 8.684375 40 1 0 1.491695 5.950071 7.168666 41 1 0 1.938784 8.470470 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335775 11.712369 0.596522 44 1 0 -0.907789 10.831031 5.207133 45 1 0 0.197760 9.919860 6.242131 46 1 0 -0.407911 6.452238 3.720862 47 1 0 -2.174115 6.514473 3.626849 48 1 0 -1.195169 7.385550 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381501 3.407043 5.619115 3.011395 0.000000 6 N 6.197989 4.673034 5.734225 3.115623 1.348595 7 N 7.487619 4.506757 5.763458 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570259 13.221958 9.008061 10.429970 10 C 7.361426 5.135433 5.788751 4.236681 2.076638 11 C 6.298615 3.293736 5.633370 4.137102 1.342893 12 C 3.966375 2.905168 5.892344 2.415087 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753263 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949920 18 C 2.538531 6.273896 8.763288 4.101125 5.465130 19 C 8.172122 11.460048 12.314802 7.979497 9.425334 20 C 3.975685 7.546536 9.492248 4.775285 6.240490 21 C 4.688788 8.629792 10.860202 6.111148 7.261932 22 C 6.060153 9.845216 11.672918 6.988353 8.196749 23 C 6.749431 10.108663 11.262218 6.771909 8.244806 24 C 6.283861 9.207847 9.951321 5.598046 7.363429 25 C 4.971694 7.898492 8.994517 4.464897 6.312591 26 C 5.203094 2.364143 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020336 4.603984 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372404 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279838 6.181718 6.175757 4.913412 3.114795 33 H 6.212957 2.659727 5.877779 4.676249 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130214 10.549190 6.050924 6.849762 37 H 4.411151 8.645011 11.383950 6.626842 7.504298 38 H 6.754001 10.702876 12.724758 8.014616 9.053462 39 H 7.106636 9.646552 9.796298 5.765445 7.683602 40 H 4.914378 7.286627 7.974270 3.589216 5.780656 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498979 5.744434 5.025224 44 H 3.697054 2.323004 6.408456 3.345426 2.051628 45 H 3.623202 3.890638 6.706700 2.570729 2.056936 46 H 4.224718 4.805286 5.410896 2.565153 5.211983 47 H 3.539183 4.577204 6.402256 3.902250 5.932043 48 H 4.648327 3.725419 4.679276 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685977 0.000000 9 N 9.802513 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857524 0.000000 11 C 2.201574 1.318223 5.760065 11.721290 2.082555 12 C 2.439447 3.586973 3.289168 9.912114 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888727 3.133416 10.287261 6.727854 16 C 4.969135 6.462688 1.301350 8.865829 6.186786 17 C 6.457458 8.095963 2.300788 7.744513 7.710877 18 C 5.734992 7.614979 1.376318 6.843998 7.039709 19 C 8.877300 11.092842 6.465356 1.159305 9.986815 20 C 6.213900 8.285747 2.455674 5.377982 7.509303 21 C 7.218123 9.248079 3.729223 4.819468 8.471393 22 C 7.961551 10.073525 4.867493 3.501175 9.170360 23 C 7.824794 10.033387 5.070902 2.586476 9.005098 24 C 6.909145 9.155147 4.228731 3.501991 8.106025 25 C 6.045694 8.245140 2.849339 4.821079 7.314105 26 C 3.629069 4.166224 4.411394 11.314361 4.264335 27 C 4.008869 4.540348 5.169765 11.529889 4.474944 28 C 4.973208 4.961101 6.512329 12.854690 5.132522 29 C 5.561728 5.071184 7.179929 13.913671 5.583694 30 C 5.291038 4.729134 6.659036 13.743797 5.410226 31 C 4.375677 4.264055 5.336796 12.506180 4.771148 32 H 2.094341 2.144582 6.878299 10.883379 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489380 5.407938 1.967712 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344519 8.953400 3.340411 7.705256 8.576526 37 H 7.610618 9.502734 4.075146 5.620155 8.843972 38 H 8.828978 10.891486 5.825489 3.482319 10.005494 39 H 7.090480 9.349103 4.862103 3.484375 8.221729 40 H 5.507956 7.693229 2.492086 5.632724 6.770305 41 H 3.959283 4.911731 4.922411 10.755419 4.542907 42 H 6.473402 5.757264 8.248441 14.921771 6.350113 43 H 6.046235 5.200230 7.413645 14.632965 6.069654 44 H 3.282811 3.900795 3.764372 10.636321 4.106706 45 H 2.614776 4.194881 2.694349 8.932826 3.811812 46 H 5.622783 7.071651 2.925233 9.532061 6.709869 47 H 6.653374 7.842078 3.442706 10.484579 7.719398 48 H 5.883878 6.795912 4.133237 11.228425 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055139 4.644126 4.772843 3.903955 4.683448 18 C 6.702956 4.263322 4.239466 3.656738 4.326436 19 C 10.730725 8.837639 8.883711 8.882135 9.192020 20 C 7.543902 5.242760 5.251221 4.913000 5.438429 21 C 8.528452 6.307828 6.508907 6.130991 6.725995 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549684 7.587104 7.508781 7.869187 24 C 8.700062 6.689631 6.544537 6.558748 6.808067 25 C 7.654344 5.489419 5.290313 5.200560 5.507877 26 C 3.286689 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597012 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406299 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633769 1.919648 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920462 5.584582 5.822670 4.937016 5.689071 37 H 8.702459 6.484971 6.814024 6.306304 7.010541 38 H 10.308070 8.251563 8.534807 8.253745 8.806348 39 H 9.005109 7.135518 6.874239 7.026175 7.143407 40 H 7.113690 4.984608 4.556750 4.566847 4.735448 41 H 4.521894 3.892938 2.721754 3.781078 3.656000 42 H 5.435039 6.152906 5.413376 6.115617 6.037966 43 H 4.440115 5.042627 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532474 10.539377 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133701 7.910524 12.685552 9.047989 31 C 4.499299 6.780693 6.560070 11.429128 7.715332 32 H 7.056278 8.494472 7.725616 10.095593 8.029959 33 H 5.475623 7.186622 7.019939 11.443336 8.012816 34 H 2.475528 4.219766 3.209166 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104820 6.271752 9.807048 6.924380 42 H 7.579832 9.970927 9.580758 13.925778 10.588267 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662969 4.600182 9.537702 5.744845 45 H 2.630116 3.928215 3.453821 7.855876 4.313807 46 H 2.745225 4.783696 4.141551 8.473340 5.015223 47 H 2.699288 4.527022 4.395813 9.380716 5.560381 48 H 3.427760 5.713926 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002526 7.889291 6.678368 27 C 8.708338 9.621393 9.373713 8.144685 7.051952 28 C 10.085286 11.002944 10.737479 9.490133 8.418098 29 C 10.820777 11.835258 11.697760 10.510051 9.360677 30 C 10.278907 11.387218 11.410098 10.320395 9.088993 31 C 8.922689 10.050312 10.128463 9.088328 7.828925 32 H 8.952151 9.515708 9.234419 8.341245 7.701110 33 H 8.978911 10.029565 10.217165 9.383653 8.255840 34 H 5.152252 6.030220 5.847307 4.707384 3.523105 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910546 4.235533 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710369 7.424916 6.429679 42 H 11.895411 12.901254 12.738034 11.530917 10.401188 43 H 10.988950 12.147503 12.255278 11.215612 9.954357 44 H 6.706742 7.877206 8.208368 7.448731 6.200834 45 H 5.307352 6.353985 6.568916 5.799430 4.633501 46 H 6.364355 7.339644 7.212878 6.060850 4.841177 47 H 6.750111 7.894856 8.043402 7.082264 5.781780 48 H 7.781493 8.868914 8.852956 7.736330 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145824 5.725069 6.274657 6.269705 33 H 3.384827 4.294057 4.722396 4.435502 3.549185 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257740 9.529636 9.937886 9.111972 37 H 8.324814 9.154256 10.513470 11.134154 10.469984 38 H 10.034882 10.648206 12.030633 12.830818 12.334604 39 H 8.106744 8.179962 9.477254 10.591427 10.541777 40 H 5.850916 6.104243 7.452422 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612018 5.523570 5.913407 5.448334 48 H 2.664197 3.039436 3.796023 4.215350 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762245 9.341142 8.022032 5.255944 5.199293 37 H 9.095766 9.397575 9.049915 5.698998 6.827647 38 H 10.983205 10.334217 10.833356 7.059758 8.936282 39 H 9.382306 8.349360 9.757016 4.968036 8.038925 40 H 7.071531 7.170792 7.728591 2.697899 5.585445 41 H 3.358203 5.068163 4.992414 3.153526 4.414106 42 H 3.376697 6.959493 5.209137 6.904069 5.946091 43 H 2.129267 6.949361 3.779326 6.532674 4.528909 44 H 2.970167 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392763 3.254887 46 H 4.353083 7.437944 6.386793 2.556852 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599715 5.770386 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687325 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942161 2.466542 0.000000 41 H 8.178071 8.845870 10.140861 7.356142 5.430063 42 H 10.993068 12.212213 13.901573 11.573632 9.471847 43 H 9.607847 11.095324 13.061144 11.490829 9.186498 44 H 5.523320 6.715888 8.683755 7.987751 5.781774 45 H 4.825215 5.497292 7.203544 6.323034 4.276910 46 H 5.801276 6.804495 8.360300 6.285682 3.968378 47 H 5.430128 6.938934 8.819488 7.495889 5.128467 48 H 6.718469 8.073494 9.858027 7.989854 5.623892 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651098 4.329900 47 H 4.721970 6.817007 6.074852 4.767971 4.905318 48 H 3.317000 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770332511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371860451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000004729 0.000001702 2 9 0.000002561 0.000003763 0.000001740 3 9 -0.000002064 -0.000001713 -0.000000928 4 8 -0.000000797 -0.000001017 -0.000000565 5 7 0.000004112 -0.000001140 0.000000279 6 7 0.000003812 -0.000003096 -0.000000513 7 7 0.000006380 -0.000002510 0.000000092 8 7 -0.000001301 0.000001049 0.000000132 9 7 -0.000003376 -0.000006653 -0.000002915 10 6 0.000005275 -0.000003942 -0.000000591 11 6 0.000005412 -0.000000758 0.000000681 12 6 0.000002659 0.000000564 0.000000601 13 6 0.000000193 0.000000633 0.000000307 14 6 -0.000000876 0.000002806 0.000000844 15 6 -0.000003352 0.000002964 0.000000493 16 6 -0.000000721 0.000002573 0.000000906 17 6 -0.000000373 0.000003215 0.000001102 18 6 -0.000000986 0.000001350 0.000000244 19 6 -0.000002966 -0.000005317 -0.000002365 20 6 -0.000001500 -0.000000402 -0.000000409 21 6 -0.000000949 -0.000000309 -0.000000226 22 6 -0.000001456 -0.000001901 -0.000000887 23 6 -0.000002457 -0.000003663 -0.000001724 24 6 -0.000003051 -0.000003747 -0.000001828 25 6 -0.000002591 -0.000002118 -0.000001191 26 6 0.000000270 0.000000843 0.000000373 27 6 -0.000000881 -0.000000524 -0.000000335 28 6 -0.000000903 -0.000000343 -0.000000283 29 6 0.000000200 0.000001155 0.000000441 30 6 0.000001349 0.000002599 0.000001123 31 6 0.000001320 0.000002458 0.000001085 32 1 0.000005590 -0.000005627 -0.000001116 33 1 0.000005808 0.000000843 0.000001206 34 1 -0.000001138 -0.000001036 -0.000000489 35 1 -0.000000037 0.000004094 0.000001451 36 1 -0.000000091 0.000003908 0.000001391 37 1 -0.000000083 0.000000988 0.000000359 38 1 -0.000000959 -0.000001833 -0.000000794 39 1 -0.000003900 -0.000005095 -0.000002446 40 1 -0.000003040 -0.000002216 -0.000001261 41 1 -0.000001806 -0.000001736 -0.000000912 42 1 0.000000129 0.000001266 0.000000470 43 1 0.000002266 0.000003800 0.000001713 44 1 0.000003432 0.000001985 0.000001270 45 1 0.000002617 0.000000034 0.000000405 46 1 -0.000004173 0.000001582 -0.000000076 47 1 -0.000004132 0.000004367 0.000000883 48 1 -0.000003449 0.000003129 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 77 DE= 4.55D-12 DEPred=-1.11D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00250 0.00267 0.00325 0.00687 Eigenvalues --- 0.00835 0.01148 0.01404 0.01594 0.01693 Eigenvalues --- 0.01832 0.01892 0.01941 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02293 Eigenvalues --- 0.02306 0.02313 0.02319 0.02348 0.02513 Eigenvalues --- 0.02620 0.02776 0.03705 0.03960 0.04687 Eigenvalues --- 0.04789 0.04993 0.05418 0.05458 0.05600 Eigenvalues --- 0.05700 0.05902 0.05986 0.06524 0.06910 Eigenvalues --- 0.07555 0.08185 0.08452 0.09593 0.12918 Eigenvalues --- 0.15033 0.15164 0.15875 0.15900 0.15983 Eigenvalues --- 0.15999 0.16003 0.16004 0.16009 0.16021 Eigenvalues --- 0.16030 0.16080 0.16113 0.16687 0.17242 Eigenvalues --- 0.19253 0.19812 0.21164 0.22041 0.22056 Eigenvalues --- 0.22727 0.22897 0.23154 0.23800 0.23955 Eigenvalues --- 0.24470 0.24557 0.24690 0.24990 0.25017 Eigenvalues --- 0.25384 0.25600 0.25801 0.26470 0.27224 Eigenvalues --- 0.29525 0.29929 0.30493 0.31616 0.32531 Eigenvalues --- 0.33338 0.34051 0.34771 0.34965 0.35027 Eigenvalues --- 0.35087 0.35138 0.35346 0.35833 0.35941 Eigenvalues --- 0.35954 0.35993 0.36038 0.36070 0.36206 Eigenvalues --- 0.36385 0.36497 0.36585 0.36926 0.38275 Eigenvalues --- 0.39460 0.41208 0.41681 0.42394 0.42765 Eigenvalues --- 0.43093 0.43731 0.46140 0.46263 0.46670 Eigenvalues --- 0.46929 0.47323 0.47614 0.48023 0.48373 Eigenvalues --- 0.48842 0.49344 0.50377 0.52118 0.52701 Eigenvalues --- 0.53403 0.53706 0.54678 0.55636 0.60178 Eigenvalues --- 0.63547 0.67393 1.28926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.41947270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83609199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 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0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.573556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902079 8.102032 6.705063 2 9 0 -1.702560 11.028482 3.033283 3 9 0 2.318818 9.176354 -0.076747 4 8 0 1.178281 8.316390 4.488225 5 7 0 1.080223 11.285388 4.982136 6 7 0 2.363799 11.070256 5.335488 7 7 0 2.163374 13.021380 4.213836 8 7 0 -0.479515 7.325996 6.511642 9 7 0 3.574667 4.013501 12.030616 10 6 0 2.969211 12.138461 4.854016 11 6 0 0.981885 12.445083 4.312213 12 6 0 0.046752 10.313272 5.239723 13 6 0 0.063703 9.133612 4.237819 14 6 0 -1.257058 8.317695 4.394704 15 6 0 -1.259703 7.087769 3.486260 16 6 0 -1.426516 7.894092 5.823189 17 6 0 -2.170231 7.374744 8.071363 18 6 0 -0.876683 7.028116 7.795299 19 6 0 2.819465 4.524383 11.314614 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207161 6.275929 10.079598 22 6 0 0.688098 5.664662 10.935347 23 6 0 1.889302 5.153244 10.433621 24 6 0 2.179072 5.260929 9.070855 25 6 0 1.273976 5.871923 8.223268 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220307 9.175148 1.993046 28 6 0 1.315257 9.632001 0.691714 29 6 0 0.419266 10.535679 0.152278 30 6 0 -0.609691 11.000315 0.959599 31 6 0 -0.701803 10.541723 2.258283 32 1 0 4.029120 12.288342 4.975990 33 1 0 0.044333 12.819368 3.936193 34 1 0 0.998553 7.859063 5.327142 35 1 0 -2.084891 8.972564 4.124029 36 1 0 -2.727229 7.231627 8.980897 37 1 0 -1.123496 6.681925 10.483710 38 1 0 0.467917 5.586078 11.989909 39 1 0 3.106895 4.864943 8.684407 40 1 0 1.491750 5.950178 7.168691 41 1 0 1.938765 8.470452 2.379781 42 1 0 0.529063 10.867685 -0.869143 43 1 0 -1.335769 11.712392 0.596537 44 1 0 -0.907768 10.831033 5.207143 45 1 0 0.197781 9.919850 6.242131 46 1 0 -0.407936 6.452244 3.720847 47 1 0 -2.174140 6.514490 3.626852 48 1 0 -1.195201 7.385567 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381539 3.407038 5.619113 3.011397 0.000000 6 N 6.198029 4.673026 5.734211 3.115619 1.348595 7 N 7.487657 4.506750 5.763461 4.814834 2.185673 8 N 2.551168 5.225248 7.393332 2.797032 4.522052 9 N 9.328764 12.570245 13.221968 9.008061 10.429940 10 C 7.361467 5.135423 5.788741 4.236680 2.076638 11 C 6.298651 3.293732 5.633379 4.137108 1.342893 12 C 3.966410 2.905167 5.892344 2.415087 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753242 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205256 7.104996 2.957268 4.300232 17 C 1.712111 6.241054 9.475709 4.993807 5.949950 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172123 11.460037 12.314812 7.979498 9.425307 20 C 3.975686 7.546533 9.492253 4.775289 6.240486 21 C 4.688787 8.629805 10.860220 6.111169 7.261966 22 C 6.060152 9.845223 11.672937 6.988371 8.196770 23 C 6.749432 10.108654 11.262226 6.771911 8.244785 24 C 6.283863 9.207823 9.951317 5.598028 7.363369 25 C 4.971697 7.898469 8.994510 4.464877 6.312534 26 C 5.203104 2.364142 3.615168 2.348881 2.871530 27 C 6.352067 3.613875 2.343239 2.639157 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739055 3.611813 2.347022 4.929684 4.932186 30 C 6.831211 2.344210 3.602363 4.780324 4.372399 31 C 5.528758 1.356124 4.054720 3.668715 3.338866 32 H 8.279880 6.181708 6.175739 4.913410 3.114795 33 H 6.212990 2.659729 5.877799 4.676258 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130229 10.549193 6.050936 6.849800 37 H 4.411149 8.645041 11.383978 6.626877 7.504370 38 H 6.753999 10.702892 12.724784 8.014642 9.053505 39 H 7.106639 9.646516 9.796283 5.765412 7.683510 40 H 4.914383 7.286590 7.974248 3.589167 5.780558 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892004 43 H 7.266507 2.557343 4.498979 5.744433 5.025219 44 H 3.697092 2.323004 6.408457 3.345426 2.051628 45 H 3.623244 3.890638 6.706699 2.570730 2.056936 46 H 4.224701 4.805283 5.410886 2.565150 5.211980 47 H 3.539148 4.577208 6.402253 3.902248 5.932043 48 H 4.648307 3.725417 4.679276 3.269543 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685968 0.000000 9 N 9.802485 12.009815 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857492 0.000000 11 C 2.201574 1.318223 5.760055 11.721255 2.082555 12 C 2.439447 3.586974 3.289157 9.912090 3.467110 13 C 3.200923 4.418589 2.955136 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133429 10.287286 6.727850 16 C 4.969141 6.462694 1.301349 8.865831 6.186791 17 C 6.457496 8.095995 2.300788 7.744514 7.710914 18 C 5.735006 7.614987 1.376318 6.843999 7.039721 19 C 8.877276 11.092811 6.465357 1.159305 9.986787 20 C 6.213902 8.285743 2.455675 5.377983 7.509304 21 C 7.218170 9.248119 3.729227 4.819468 8.471442 22 C 7.961585 10.073552 4.867496 3.501175 9.170395 23 C 7.824777 10.033364 5.070904 2.586476 9.005079 24 C 6.909079 9.155079 4.228731 3.501991 8.105954 25 C 6.045631 8.245078 2.849338 4.821079 7.314040 26 C 3.629059 4.166224 4.411392 11.314358 4.264327 27 C 4.008857 4.540351 5.169765 11.529892 4.474935 28 C 4.973194 4.961102 6.512329 12.854694 5.132511 29 C 5.561713 5.071181 7.179929 13.913672 5.583680 30 C 5.291024 4.729128 6.659034 13.743792 5.410213 31 C 4.375666 4.264050 5.336794 12.506173 4.771137 32 H 2.094341 2.144582 6.878291 10.883347 1.077380 33 H 3.224491 2.146678 6.089703 12.471015 3.140215 34 H 3.489373 5.407936 1.967711 8.146242 4.735039 35 H 5.065450 5.869304 3.314983 10.914990 6.008305 36 H 7.344566 8.953441 3.340411 7.705258 8.576572 37 H 7.610707 9.502816 4.075152 5.620154 8.844065 38 H 8.829037 10.891538 5.825492 3.482319 10.005557 39 H 7.090371 9.348994 4.862101 3.484376 8.221613 40 H 5.507840 7.693123 2.492083 5.632723 6.770190 41 H 3.959273 4.911736 4.922411 10.755426 4.542901 42 H 6.473387 5.757261 8.248441 14.921773 6.350098 43 H 6.046222 5.200221 7.413643 14.632958 6.069639 44 H 3.282812 3.900794 3.764359 10.636294 4.106706 45 H 2.614780 4.194881 2.694335 8.932797 3.811814 46 H 5.622776 7.071648 2.925252 9.532095 6.709863 47 H 6.653370 7.842078 3.442718 10.484606 7.719394 48 H 5.883873 6.795913 4.133249 11.228454 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477744 17 C 7.055167 4.644152 4.772854 3.903954 4.683437 18 C 6.702962 4.263326 4.239470 3.656740 4.326439 19 C 10.730694 8.837617 8.883706 8.882139 9.192044 20 C 7.543896 5.242755 5.251221 4.913002 5.438441 21 C 8.528483 6.307852 6.508924 6.130996 6.725997 22 C 9.482949 7.379772 7.568379 7.321354 7.829946 23 C 9.563784 7.549666 7.587101 7.508785 7.869208 24 C 8.700000 6.689584 6.544516 6.558749 6.808099 25 C 7.654287 5.489372 5.290291 5.200561 5.507908 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525562 3.555351 3.568934 28 C 4.597019 4.770495 3.793368 4.696418 4.573076 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698128 4.708387 5.895268 34 H 4.697014 2.633764 1.919647 2.483458 3.013877 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920496 5.584612 5.822683 4.937014 5.689056 37 H 8.702528 6.485026 6.814056 6.306312 7.010532 38 H 10.308110 8.251592 8.534828 8.253752 8.806350 39 H 9.005014 7.135448 6.874205 7.026175 7.143448 40 H 7.113595 4.984529 4.556707 4.566846 4.735493 41 H 4.521904 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152905 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180246 4.173879 2.771179 2.157545 1.088315 47 H 6.752937 4.686625 3.498717 2.163836 1.088398 48 H 5.817119 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828744 7.189098 6.532477 10.539381 7.366116 28 C 6.072041 8.467766 7.876912 11.882609 8.742270 29 C 6.522586 8.911168 8.508717 12.903270 9.519754 30 C 5.828407 8.133709 7.910527 12.685548 9.047989 31 C 4.499301 6.780703 6.560073 11.429122 7.715332 32 H 7.056284 8.494511 7.725631 10.095567 8.029963 33 H 5.475628 7.186644 7.019941 11.443304 8.012807 34 H 2.475530 4.219776 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667020 3.396711 39 H 6.157445 5.875626 4.619385 2.667693 3.397125 40 H 3.755723 4.031663 2.676577 4.580872 2.144142 41 H 4.849162 7.104825 6.271756 9.807055 6.924386 42 H 7.579832 9.970931 9.580761 13.925780 10.588270 43 H 6.473449 8.682427 8.600894 13.557677 9.809164 44 H 3.045363 4.662993 4.600184 9.537678 5.744837 45 H 2.630123 3.928248 3.453828 7.855849 4.313800 46 H 2.745227 4.783689 4.141559 8.473373 5.015241 47 H 2.699285 4.526999 4.395811 9.380740 5.560389 48 H 3.427759 5.713916 5.375401 10.150876 6.475461 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708356 9.621409 9.373717 8.144674 7.051939 28 C 10.085304 11.002960 10.737483 9.490124 8.418088 29 C 10.820793 11.835272 11.697762 10.510039 9.360664 30 C 10.278922 11.387229 11.410096 10.320379 9.088976 31 C 8.922703 10.050323 10.128459 9.088309 7.828907 32 H 8.952206 9.515750 9.234401 8.341170 7.701043 33 H 8.978934 10.029577 10.217139 9.383596 8.255787 34 H 5.152271 6.030236 5.847308 4.707368 3.523085 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289036 9.090343 8.710376 7.424908 6.429669 42 H 11.895427 12.901269 12.738036 11.530907 10.401177 43 H 10.988964 12.147513 12.255273 11.215594 9.954339 44 H 6.706761 7.877214 8.208347 7.448686 6.200790 45 H 5.307380 6.353999 6.568893 5.799374 4.633445 46 H 6.364363 7.339658 7.212907 6.060893 4.841218 47 H 6.750100 7.894853 8.043423 7.082305 5.781819 48 H 7.781497 8.868924 8.852979 7.736363 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146348 5.145811 5.725052 6.274638 6.269687 33 H 3.384841 4.294075 4.722415 4.435519 3.549199 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235099 8.257747 9.529641 9.937893 9.111981 37 H 8.324844 9.154286 10.513499 11.134183 10.470013 38 H 10.034904 10.648230 12.030657 12.830840 12.334624 39 H 8.106715 8.179939 9.477233 10.591403 10.541748 40 H 5.850881 6.104213 7.452396 8.450272 8.274827 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360022 3.612572 4.717615 5.485744 5.324485 47 H 3.996331 4.612016 5.523568 5.913407 5.448336 48 H 2.664197 3.039437 3.796023 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378304 5.239266 0.000000 35 H 2.802891 7.007235 4.400770 3.492133 0.000000 36 H 7.762256 9.341193 8.022060 5.255954 5.199291 37 H 9.095796 9.397677 9.049973 5.699030 6.827653 38 H 10.983224 10.334291 10.833386 7.059781 8.936285 39 H 9.382275 8.349234 9.756931 4.968006 8.038920 40 H 7.071497 7.170670 7.728508 2.697849 5.585440 41 H 3.358203 5.068153 4.992431 3.153527 4.414105 42 H 3.376697 6.959472 5.209155 6.904070 5.946092 43 H 2.129267 6.949343 3.779336 6.532674 4.528912 44 H 2.970168 5.152673 2.544658 3.532856 2.452073 45 H 4.131225 4.678892 3.707843 2.392757 3.254888 46 H 4.353078 7.437935 6.386798 2.556860 3.053972 47 H 4.501040 8.581257 6.690949 3.842505 2.509438 48 H 3.199726 7.599709 5.770395 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845900 10.140887 7.356122 5.430034 42 H 10.993073 12.212240 13.901595 11.573610 9.471823 43 H 9.607857 11.095352 13.061162 11.490799 9.186468 44 H 5.523349 6.715936 8.683777 7.987685 5.781705 45 H 4.825252 5.497356 7.203576 6.322953 4.276817 46 H 5.801266 6.804491 8.360308 6.285737 3.968438 47 H 5.430100 6.938904 8.819475 7.495945 5.128530 48 H 6.718455 8.073489 9.858032 7.989896 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373222 6.437554 6.188000 4.651097 4.329902 47 H 4.721966 6.817008 6.074855 4.767973 4.905320 48 H 3.317002 5.104608 4.705761 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768464463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369992452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000006 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004760 0.000001663 2 9 0.000002540 0.000003757 0.000001742 3 9 -0.000002071 -0.000001702 -0.000000924 4 8 -0.000000933 -0.000001015 -0.000000435 5 7 0.000004022 -0.000001037 0.000000239 6 7 0.000003939 -0.000003177 -0.000000482 7 7 0.000006174 -0.000002553 -0.000000008 8 7 -0.000001254 0.000000981 0.000000240 9 7 -0.000003329 -0.000006696 -0.000002882 10 6 0.000005284 -0.000003996 -0.000000504 11 6 0.000005499 -0.000000569 0.000000687 12 6 0.000002623 0.000000487 0.000000579 13 6 0.000000414 0.000000765 0.000000298 14 6 -0.000000931 0.000002729 0.000000864 15 6 -0.000003299 0.000002945 0.000000483 16 6 -0.000000921 0.000002656 0.000000718 17 6 -0.000000223 0.000003230 0.000001144 18 6 -0.000001047 0.000001256 0.000000322 19 6 -0.000003036 -0.000005277 -0.000002406 20 6 -0.000001545 -0.000000351 -0.000000393 21 6 -0.000000893 -0.000000309 -0.000000300 22 6 -0.000001375 -0.000001884 -0.000000890 23 6 -0.000002516 -0.000003637 -0.000001696 24 6 -0.000003101 -0.000003777 -0.000001849 25 6 -0.000002599 -0.000002138 -0.000001132 26 6 0.000000177 0.000000891 0.000000282 27 6 -0.000000949 -0.000000478 -0.000000313 28 6 -0.000000874 -0.000000355 -0.000000309 29 6 0.000000135 0.000001182 0.000000468 30 6 0.000001356 0.000002563 0.000001159 31 6 0.000001475 0.000002349 0.000001070 32 1 0.000005587 -0.000005617 -0.000001098 33 1 0.000005874 0.000000758 0.000001204 34 1 -0.000001099 -0.000000987 -0.000000562 35 1 -0.000000034 0.000004097 0.000001459 36 1 -0.000000063 0.000003886 0.000001380 37 1 -0.000000081 0.000001052 0.000000361 38 1 -0.000000934 -0.000001816 -0.000000817 39 1 -0.000003911 -0.000005126 -0.000002437 40 1 -0.000003067 -0.000002241 -0.000001276 41 1 -0.000001789 -0.000001736 -0.000000904 42 1 0.000000139 0.000001263 0.000000470 43 1 0.000002260 0.000003803 0.000001709 44 1 0.000003470 0.000001949 0.000001282 45 1 0.000002626 0.000000035 0.000000416 46 1 -0.000004211 0.000001582 -0.000000087 47 1 -0.000004153 0.000004365 0.000000878 48 1 -0.000003437 0.000003130 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 78 DE= -1.82D-11 DEPred=-1.57D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00241 0.00267 0.00311 0.00680 Eigenvalues --- 0.00831 0.01149 0.01409 0.01608 0.01693 Eigenvalues --- 0.01834 0.01895 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02258 0.02270 0.02281 0.02292 Eigenvalues --- 0.02305 0.02314 0.02321 0.02353 0.02515 Eigenvalues --- 0.02627 0.02778 0.03703 0.03965 0.04691 Eigenvalues --- 0.04761 0.04996 0.05418 0.05457 0.05599 Eigenvalues --- 0.05699 0.05910 0.05977 0.06525 0.06918 Eigenvalues --- 0.07579 0.08229 0.08427 0.09592 0.12927 Eigenvalues --- 0.15027 0.15144 0.15860 0.15899 0.15982 Eigenvalues --- 0.15997 0.16002 0.16004 0.16009 0.16021 Eigenvalues --- 0.16028 0.16079 0.16106 0.16672 0.17241 Eigenvalues --- 0.19263 0.19865 0.21079 0.22043 0.22060 Eigenvalues --- 0.22742 0.22887 0.23165 0.23797 0.23960 Eigenvalues --- 0.24469 0.24572 0.24694 0.24990 0.25017 Eigenvalues --- 0.25387 0.25598 0.25796 0.26477 0.27188 Eigenvalues --- 0.29516 0.29917 0.30505 0.31616 0.32508 Eigenvalues --- 0.33338 0.34043 0.34779 0.34966 0.35027 Eigenvalues --- 0.35078 0.35133 0.35349 0.35833 0.35942 Eigenvalues --- 0.35955 0.35993 0.36038 0.36068 0.36204 Eigenvalues --- 0.36384 0.36497 0.36585 0.36941 0.38352 Eigenvalues --- 0.39439 0.41222 0.41602 0.42373 0.42773 Eigenvalues --- 0.43093 0.43721 0.46137 0.46260 0.46635 Eigenvalues --- 0.46948 0.47322 0.47612 0.48004 0.48371 Eigenvalues --- 0.48842 0.49324 0.50318 0.52155 0.52702 Eigenvalues --- 0.53389 0.53696 0.54671 0.55649 0.60196 Eigenvalues --- 0.63547 0.67527 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.18836554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06306453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 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0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 -0.00000 0.00000 -0.00000 -0.00000 0.08153 D14 -1.35375 -0.00000 0.00000 -0.00001 -0.00001 -1.35376 D15 2.79099 -0.00000 0.00000 -0.00001 -0.00001 2.79098 D16 0.74363 -0.00000 0.00000 -0.00001 -0.00001 0.74362 D17 1.70188 -0.00000 0.00000 -0.00001 -0.00001 1.70187 D18 -0.43656 -0.00000 0.00000 -0.00001 -0.00001 -0.43657 D19 -2.48392 0.00000 0.00000 -0.00001 -0.00001 -2.48393 D20 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D28 0.01048 -0.00000 0.00000 -0.00000 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0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.688351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102063 6.705072 2 9 0 -1.702573 11.028464 3.033269 3 9 0 2.318842 9.176369 -0.076734 4 8 0 1.178288 8.316406 4.488235 5 7 0 1.080201 11.285402 4.982139 6 7 0 2.363774 11.070285 5.335511 7 7 0 2.163346 13.021398 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013454 12.030598 10 6 0 2.969183 12.138492 4.854039 11 6 0 0.981861 12.445091 4.312206 12 6 0 0.046735 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259679 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170215 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524347 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207127 6.275983 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179039 5.260852 9.070834 25 6 0 1.273947 5.871859 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993053 28 6 0 1.315272 9.632008 0.691720 29 6 0 0.419274 10.535674 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701807 10.541713 2.258276 32 1 0 4.029088 12.288385 4.976027 33 1 0 0.044311 12.819362 3.936169 34 1 0 0.998558 7.859073 5.327149 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727207 7.231673 8.980913 37 1 0 -1.123435 6.682032 10.483728 38 1 0 0.467970 5.586161 11.989922 39 1 0 3.106835 4.864816 8.684376 40 1 0 1.491696 5.950073 7.168667 41 1 0 1.938783 8.470470 2.379794 42 1 0 0.529074 10.867678 -0.869145 43 1 0 -1.335776 11.712370 0.596523 44 1 0 -0.907789 10.831032 5.207133 45 1 0 0.197760 9.919860 6.242131 46 1 0 -0.407911 6.452239 3.720861 47 1 0 -2.174115 6.514473 3.626850 48 1 0 -1.195170 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381503 3.407043 5.619114 3.011395 0.000000 6 N 6.197990 4.673034 5.734225 3.115623 1.348595 7 N 7.487620 4.506757 5.763458 4.814829 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570259 13.221960 9.008062 10.429970 10 C 7.361428 5.135433 5.788751 4.236681 2.076638 11 C 6.298616 3.293736 5.633369 4.137102 1.342893 12 C 3.966377 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753262 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465130 19 C 8.172122 11.460049 12.314804 7.979498 9.425334 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111148 7.261933 22 C 6.060153 9.845216 11.672919 6.988354 8.196750 23 C 6.749431 10.108663 11.262219 6.771910 8.244806 24 C 6.283861 9.207847 9.951322 5.598046 7.363428 25 C 4.971694 7.898491 8.994518 4.464897 6.312590 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603984 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372404 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279840 6.181719 6.175757 4.913412 3.114795 33 H 6.212959 2.659727 5.877778 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050925 6.849764 37 H 4.411150 8.645011 11.383951 6.626842 7.504299 38 H 6.754001 10.702876 12.724759 8.014617 9.053463 39 H 7.106636 9.646552 9.796299 5.765446 7.683601 40 H 4.914378 7.286627 7.974270 3.589216 5.780655 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697056 2.323003 6.408455 3.345426 2.051628 45 H 3.623204 3.890638 6.706700 2.570730 2.056936 46 H 4.224718 4.805286 5.410896 2.565153 5.211983 47 H 3.539182 4.577205 6.402256 3.902249 5.932044 48 H 4.648326 3.725418 4.679276 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802513 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857524 0.000000 11 C 2.201574 1.318223 5.760065 11.721290 2.082555 12 C 2.439447 3.586973 3.289168 9.912114 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008932 5.715820 15 C 5.692949 6.888727 3.133416 10.287262 6.727853 16 C 4.969135 6.462689 1.301350 8.865830 6.186786 17 C 6.457460 8.095964 2.300788 7.744512 7.710878 18 C 5.734993 7.614979 1.376318 6.843998 7.039709 19 C 8.877300 11.092842 6.465356 1.159305 9.986815 20 C 6.213900 8.285747 2.455674 5.377982 7.509303 21 C 7.218124 9.248080 3.729223 4.819468 8.471394 22 C 7.961552 10.073526 4.867493 3.501175 9.170361 23 C 7.824794 10.033387 5.070902 2.586476 9.005098 24 C 6.909145 9.155147 4.228731 3.501991 8.106024 25 C 6.045693 8.245139 2.849339 4.821079 7.314104 26 C 3.629069 4.166224 4.411394 11.314362 4.264334 27 C 4.008869 4.540348 5.169765 11.529890 4.474944 28 C 4.973208 4.961100 6.512329 12.854691 5.132522 29 C 5.561728 5.071184 7.179929 13.913672 5.583694 30 C 5.291038 4.729133 6.659036 13.743798 5.410227 31 C 4.375677 4.264054 5.336796 12.506180 4.771148 32 H 2.094341 2.144582 6.878298 10.883379 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489380 5.407937 1.967712 8.146243 4.735042 35 H 5.065453 5.869305 3.314984 10.914991 6.008309 36 H 7.344521 8.953402 3.340411 7.705255 8.576527 37 H 7.610620 9.502736 4.075146 5.620155 8.843974 38 H 8.828979 10.891487 5.825489 3.482319 10.005495 39 H 7.090479 9.349101 4.862103 3.484375 8.221727 40 H 5.507954 7.693228 2.492086 5.632724 6.770303 41 H 3.959283 4.911730 4.922411 10.755420 4.542906 42 H 6.473402 5.757264 8.248441 14.921773 6.350113 43 H 6.046235 5.200230 7.413645 14.632966 6.069654 44 H 3.282811 3.900795 3.764372 10.636321 4.106706 45 H 2.614776 4.194881 2.694349 8.932826 3.811812 46 H 5.622783 7.071650 2.925234 9.532062 6.709868 47 H 6.653374 7.842078 3.442706 10.484580 7.719397 48 H 5.883878 6.795912 4.133237 11.228427 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644127 4.772843 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730725 8.837639 8.883711 8.882135 9.192021 20 C 7.543902 5.242761 5.251221 4.913000 5.438430 21 C 8.528452 6.307828 6.508908 6.130991 6.725995 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549684 7.587105 7.508781 7.869188 24 C 8.700061 6.689631 6.544537 6.558748 6.808068 25 C 7.654344 5.489419 5.290313 5.200560 5.507878 26 C 3.286689 2.527580 1.516864 2.516092 3.004562 27 C 4.015943 3.635034 2.525562 3.555353 3.568937 28 C 4.597012 4.770495 3.793368 4.696419 4.573080 29 C 4.611658 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708383 5.895261 34 H 4.697015 2.633768 1.919648 2.483457 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937015 5.689070 37 H 8.702460 6.484972 6.814024 6.306304 7.010541 38 H 10.308071 8.251563 8.534808 8.253745 8.806348 39 H 9.005107 7.135517 6.874239 7.026175 7.143409 40 H 7.113688 4.984608 4.556750 4.566848 4.735450 41 H 4.521894 3.892938 2.721754 3.781078 3.656000 42 H 5.435038 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392818 3.763966 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882606 8.742267 29 C 6.522585 8.911162 8.508714 12.903270 9.519751 30 C 5.828405 8.133702 7.910524 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429128 7.715332 32 H 7.056278 8.494473 7.725617 10.095593 8.029959 33 H 5.475623 7.186623 7.019939 11.443336 8.012816 34 H 2.475528 4.219767 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557684 9.809165 44 H 3.045360 4.662970 4.600183 9.537703 5.744846 45 H 2.630116 3.928216 3.453821 7.855876 4.313807 46 H 2.745225 4.783696 4.141551 8.473342 5.015224 47 H 2.699288 4.527021 4.395813 9.380717 5.560381 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002527 7.889291 6.678368 27 C 8.708339 9.621394 9.373714 8.144686 7.051952 28 C 10.085287 11.002945 10.737479 9.490134 8.418099 29 C 10.820778 11.835259 11.697761 10.510052 9.360677 30 C 10.278907 11.387218 11.410099 10.320396 9.088993 31 C 8.922689 10.050312 10.128463 9.088328 7.828926 32 H 8.952152 9.515709 9.234419 8.341244 7.701109 33 H 8.978912 10.029566 10.217165 9.383652 8.255840 34 H 5.152253 6.030221 5.847308 4.707385 3.523106 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424917 6.429680 42 H 11.895412 12.901255 12.738034 11.530918 10.401189 43 H 10.988950 12.147503 12.255278 11.215612 9.954357 44 H 6.706743 7.877207 8.208368 7.448731 6.200834 45 H 5.307353 6.353986 6.568916 5.799429 4.633501 46 H 6.364356 7.339645 7.212879 6.060852 4.841178 47 H 6.750110 7.894855 8.043403 7.082265 5.781781 48 H 7.781494 8.868915 8.852957 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145824 5.725069 6.274657 6.269705 33 H 3.384827 4.294057 4.722395 4.435501 3.549185 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324814 9.154257 10.513470 11.134155 10.469984 38 H 10.034883 10.648207 12.030634 12.830818 12.334605 39 H 8.106744 8.179963 9.477255 10.591428 10.541777 40 H 5.850916 6.104244 7.452423 8.450299 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996331 4.612018 5.523570 5.913407 5.448334 48 H 2.664197 3.039436 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925696 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762246 9.341144 8.022034 5.255944 5.199292 37 H 9.095767 9.397577 9.049916 5.698999 6.827647 38 H 10.983206 10.334219 10.833357 7.059759 8.936282 39 H 9.382306 8.349358 9.757015 4.968036 8.038925 40 H 7.071531 7.170790 7.728590 2.697899 5.585445 41 H 3.358203 5.068162 4.992413 3.153526 4.414106 42 H 3.376697 6.959493 5.209137 6.904069 5.946091 43 H 2.129267 6.949361 3.779326 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353083 7.437943 6.386793 2.556853 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599715 5.770386 3.655816 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845871 10.140862 7.356143 5.430063 42 H 10.993068 12.212213 13.901574 11.573633 9.471848 43 H 9.607847 11.095324 13.061144 11.490829 9.186498 44 H 5.523322 6.715889 8.683755 7.987750 5.781774 45 H 4.825216 5.497293 7.203545 6.323033 4.276909 46 H 5.801276 6.804495 8.360301 6.285685 3.968380 47 H 5.430127 6.938933 8.819487 7.495890 5.128468 48 H 6.718468 8.073494 9.858027 7.989856 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437562 6.188005 4.651098 4.329900 47 H 4.721970 6.817007 6.074852 4.767972 4.905318 48 H 3.317001 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770079502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371607444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000004705 0.000001728 2 9 0.000002562 0.000003761 0.000001734 3 9 -0.000002068 -0.000001711 -0.000000924 4 8 -0.000000769 -0.000000984 -0.000000577 5 7 0.000004132 -0.000001183 0.000000314 6 7 0.000003783 -0.000003086 -0.000000524 7 7 0.000006411 -0.000002518 0.000000130 8 7 -0.000001261 0.000001052 0.000000087 9 7 -0.000003391 -0.000006641 -0.000002924 10 6 0.000005262 -0.000003912 -0.000000631 11 6 0.000005434 -0.000000773 0.000000674 12 6 0.000002686 0.000000593 0.000000591 13 6 0.000000162 0.000000576 0.000000300 14 6 -0.000000862 0.000002847 0.000000844 15 6 -0.000003372 0.000002974 0.000000490 16 6 -0.000000761 0.000002583 0.000000876 17 6 -0.000000445 0.000003226 0.000001125 18 6 -0.000001011 0.000001370 0.000000253 19 6 -0.000002967 -0.000005311 -0.000002379 20 6 -0.000001496 -0.000000416 -0.000000378 21 6 -0.000000973 -0.000000306 -0.000000196 22 6 -0.000001465 -0.000001903 -0.000000894 23 6 -0.000002421 -0.000003691 -0.000001700 24 6 -0.000003036 -0.000003753 -0.000001808 25 6 -0.000002569 -0.000002115 -0.000001216 26 6 0.000000269 0.000000835 0.000000373 27 6 -0.000000878 -0.000000532 -0.000000323 28 6 -0.000000874 -0.000000356 -0.000000297 29 6 0.000000189 0.000001160 0.000000438 30 6 0.000001330 0.000002606 0.000001141 31 6 0.000001310 0.000002479 0.000001071 32 1 0.000005574 -0.000005632 -0.000001114 33 1 0.000005791 0.000000857 0.000001198 34 1 -0.000001150 -0.000001053 -0.000000479 35 1 -0.000000027 0.000004087 0.000001453 36 1 -0.000000083 0.000003911 0.000001375 37 1 -0.000000071 0.000000980 0.000000355 38 1 -0.000000964 -0.000001833 -0.000000787 39 1 -0.000003897 -0.000005093 -0.000002451 40 1 -0.000003037 -0.000002213 -0.000001272 41 1 -0.000001807 -0.000001738 -0.000000909 42 1 0.000000132 0.000001268 0.000000462 43 1 0.000002272 0.000003797 0.000001715 44 1 0.000003412 0.000001989 0.000001273 45 1 0.000002619 0.000000024 0.000000418 46 1 -0.000004158 0.000001573 -0.000000069 47 1 -0.000004126 0.000004372 0.000000881 48 1 -0.000003448 0.000003127 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 79 DE= -4.55D-13 DEPred=-1.69D-11 R= 2.69D-02 Trust test= 2.69D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00253 0.00269 0.00332 0.00687 Eigenvalues --- 0.00838 0.01147 0.01403 0.01598 0.01693 Eigenvalues --- 0.01834 0.01892 0.01941 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02293 Eigenvalues --- 0.02307 0.02314 0.02320 0.02349 0.02513 Eigenvalues --- 0.02621 0.02776 0.03706 0.03964 0.04687 Eigenvalues --- 0.04806 0.04992 0.05420 0.05459 0.05600 Eigenvalues --- 0.05700 0.05900 0.05995 0.06524 0.06912 Eigenvalues --- 0.07568 0.08189 0.08453 0.09592 0.12921 Eigenvalues --- 0.15021 0.15183 0.15877 0.15899 0.15983 Eigenvalues --- 0.15999 0.16003 0.16004 0.16009 0.16022 Eigenvalues --- 0.16029 0.16081 0.16113 0.16698 0.17243 Eigenvalues --- 0.19256 0.19829 0.21119 0.22041 0.22058 Eigenvalues --- 0.22724 0.22899 0.23159 0.23799 0.23958 Eigenvalues --- 0.24472 0.24560 0.24689 0.24989 0.25017 Eigenvalues --- 0.25392 0.25610 0.25802 0.26461 0.27243 Eigenvalues --- 0.29546 0.29932 0.30510 0.31620 0.32541 Eigenvalues --- 0.33344 0.34050 0.34773 0.34966 0.35028 Eigenvalues --- 0.35087 0.35137 0.35351 0.35832 0.35942 Eigenvalues --- 0.35955 0.35993 0.36038 0.36071 0.36207 Eigenvalues --- 0.36386 0.36497 0.36588 0.36935 0.38288 Eigenvalues --- 0.39456 0.41240 0.41585 0.42375 0.42771 Eigenvalues --- 0.43097 0.43731 0.46134 0.46256 0.46664 Eigenvalues --- 0.46930 0.47323 0.47616 0.48019 0.48374 Eigenvalues --- 0.48842 0.49347 0.50380 0.52119 0.52705 Eigenvalues --- 0.53400 0.53706 0.54685 0.55636 0.60183 Eigenvalues --- 0.63551 0.67378 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.43810439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76338595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 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-0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.170643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102023 6.705060 2 9 0 -1.702558 11.028486 3.033287 3 9 0 2.318813 9.176352 -0.076750 4 8 0 1.178280 8.316386 4.488222 5 7 0 1.080228 11.285384 4.982135 6 7 0 2.363804 11.070248 5.335484 7 7 0 2.163381 13.021375 4.213836 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574670 4.013514 12.030621 10 6 0 2.969218 12.138453 4.854012 11 6 0 0.981891 12.445081 4.312215 12 6 0 0.046755 10.313270 5.239723 13 6 0 0.063703 9.133610 4.237819 14 6 0 -1.257059 8.317697 4.394705 15 6 0 -1.259708 7.087771 3.486259 16 6 0 -1.426517 7.894091 5.823189 17 6 0 -2.170235 7.374735 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819467 4.524393 11.314618 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207167 6.275920 10.079597 22 6 0 0.688092 5.664656 10.935347 23 6 0 1.889304 5.153250 10.433623 24 6 0 2.179079 5.260944 9.070859 25 6 0 1.273981 5.871935 8.223271 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220304 9.175146 1.993044 28 6 0 1.315254 9.632001 0.691712 29 6 0 0.419264 10.535681 0.152278 30 6 0 -0.609691 11.000319 0.959602 31 6 0 -0.701803 10.541726 2.258285 32 1 0 4.029127 12.288331 4.975984 33 1 0 0.044339 12.819369 3.936199 34 1 0 0.998553 7.859060 5.327140 35 1 0 -2.084892 8.972567 4.124031 36 1 0 -2.727234 7.231614 8.980893 37 1 0 -1.123507 6.681906 10.483706 38 1 0 0.467908 5.586064 11.989907 39 1 0 3.106907 4.864968 8.684414 40 1 0 1.491760 5.950197 7.168696 41 1 0 1.938761 8.470448 2.379777 42 1 0 0.529061 10.867688 -0.869143 43 1 0 -1.335768 11.712398 0.596541 44 1 0 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6.241057 9.475709 4.993809 5.949957 18 C 2.538531 6.273898 8.763292 4.101132 5.465139 19 C 8.172123 11.460034 12.314814 7.979498 9.425300 20 C 3.975686 7.546532 9.492255 4.775290 6.240484 21 C 4.688787 8.629806 10.860224 6.111173 7.261971 22 C 6.060152 9.845224 11.672940 6.988374 8.196773 23 C 6.749432 10.108652 11.262228 6.771911 8.244779 24 C 6.283864 9.207819 9.951317 5.598025 7.363356 25 C 4.971697 7.898464 8.994510 4.464873 6.312522 26 C 5.203107 2.364142 3.615168 2.348881 2.871529 27 C 6.352068 3.613875 2.343240 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020334 4.603981 29 C 7.739057 3.611814 2.347022 4.929684 4.932185 30 C 6.831213 2.344210 3.602363 4.780324 4.372398 31 C 5.528761 1.356124 4.054720 3.668715 3.338865 32 H 8.279889 6.181707 6.175735 4.913409 3.114795 33 H 6.212999 2.659730 5.877803 4.676260 2.126067 34 H 4.143990 4.754263 5.716675 0.972230 3.444618 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130232 10.549194 6.050938 6.849808 37 H 4.411148 8.645045 11.383983 6.626883 7.504382 38 H 6.753999 10.702893 12.724789 8.014647 9.053511 39 H 7.106639 9.646509 9.796281 5.765407 7.683491 40 H 4.914384 7.286583 7.974245 3.589159 5.780539 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.892003 43 H 7.266510 2.557343 4.498979 5.744433 5.025218 44 H 3.697102 2.323003 6.408457 3.345427 2.051627 45 H 3.623254 3.890638 6.706699 2.570730 2.056937 46 H 4.224698 4.805282 5.410882 2.565148 5.211979 47 H 3.539139 4.577210 6.402254 3.902247 5.932043 48 H 4.648301 3.725416 4.679278 3.269545 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846363 6.685965 0.000000 9 N 9.802477 12.009805 7.607108 0.000000 10 C 1.318864 1.356005 6.148270 10.857482 0.000000 11 C 2.201574 1.318223 5.760052 11.721246 2.082555 12 C 2.439448 3.586974 3.289154 9.912084 3.467111 13 C 3.200922 4.418590 2.955135 9.963435 4.225020 14 C 4.644595 5.818652 2.463629 10.008937 5.715817 15 C 5.692943 6.888727 3.133432 10.287292 6.727849 16 C 4.969142 6.462695 1.301349 8.865831 6.186792 17 C 6.457503 8.096002 2.300788 7.744514 7.710922 18 C 5.735008 7.614989 1.376318 6.843999 7.039723 19 C 8.877268 11.092802 6.465358 1.159305 9.986779 20 C 6.213901 8.285741 2.455675 5.377983 7.509303 21 C 7.218177 9.248124 3.729227 4.819468 8.471449 22 C 7.961589 10.073554 4.867497 3.501175 9.170399 23 C 7.824771 10.033357 5.070905 2.586476 9.005073 24 C 6.909064 9.155064 4.228731 3.501992 8.105939 25 C 6.045618 8.245065 2.849338 4.821079 7.314026 26 C 3.629057 4.166224 4.411392 11.314357 4.264325 27 C 4.008854 4.540351 5.169765 11.529893 4.474934 28 C 4.973191 4.961102 6.512329 12.854696 5.132508 29 C 5.561710 5.071180 7.179929 13.913672 5.583677 30 C 5.291022 4.729127 6.659034 13.743791 5.410210 31 C 4.375664 4.264049 5.336793 12.506171 4.771135 32 H 2.094341 2.144582 6.878289 10.883338 1.077380 33 H 3.224491 2.146678 6.089701 12.471006 3.140215 34 H 3.489371 5.407935 1.967711 8.146242 4.735037 35 H 5.065450 5.869304 3.314982 10.914990 6.008305 36 H 7.344576 8.953450 3.340411 7.705258 8.576583 37 H 7.610722 9.502830 4.075153 5.620154 8.844081 38 H 8.829046 10.891545 5.825493 3.482319 10.005566 39 H 7.090348 9.348972 4.862101 3.484376 8.221588 40 H 5.507818 7.693103 2.492083 5.632723 6.770167 41 H 3.959270 4.911737 4.922412 10.755428 4.542900 42 H 6.473384 5.757260 8.248441 14.921774 6.350095 43 H 6.046220 5.200220 7.413643 14.632956 6.069637 44 H 3.282812 3.900793 3.764357 10.636287 4.106706 45 H 2.614781 4.194881 2.694332 8.932790 3.811815 46 H 5.622774 7.071647 2.925258 9.532105 6.709860 47 H 6.653369 7.842079 3.442719 10.484611 7.719394 48 H 5.883873 6.795914 4.133252 11.228462 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504109 1.499575 2.477744 17 C 7.055173 4.644157 4.772856 3.903954 4.683434 18 C 6.702963 4.263327 4.239470 3.656740 4.326440 19 C 10.730686 8.837611 8.883705 8.882140 9.192050 20 C 7.543894 5.242753 5.251221 4.913003 5.438443 21 C 8.528487 6.307856 6.508927 6.130997 6.725998 22 C 9.482951 7.379773 7.568381 7.321355 7.829948 23 C 9.563777 7.549662 7.587100 7.508786 7.869213 24 C 8.699987 6.689575 6.544512 6.558750 6.808106 25 C 7.654275 5.489363 5.290287 5.200561 5.507915 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573076 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824839 3.698130 4.708388 5.895269 34 H 4.697013 2.633763 1.919646 2.483459 3.013879 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920504 5.584619 5.822686 4.937014 5.689053 37 H 8.702539 6.485035 6.814062 6.306313 7.010531 38 H 10.308116 8.251596 8.534831 8.253753 8.806351 39 H 9.004994 7.135434 6.874199 7.026175 7.143458 40 H 7.113577 4.984515 4.556700 4.566847 4.735503 41 H 4.521905 3.892939 2.721754 3.781076 3.655995 42 H 5.435043 6.152905 5.413376 6.115617 6.037963 43 H 4.440113 5.042625 4.676277 5.094727 5.453754 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180245 4.173878 2.771178 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598508 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446795 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709558 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736606 27 C 4.828744 7.189100 6.532478 10.539382 7.366116 28 C 6.072041 8.467767 7.876913 11.882611 8.742271 29 C 6.522586 8.911169 8.508717 12.903270 9.519754 30 C 5.828408 8.133711 7.910528 12.685547 9.047989 31 C 4.499302 6.780705 6.560074 11.429121 7.715332 32 H 7.056285 8.494520 7.725634 10.095558 8.029962 33 H 5.475629 7.186649 7.019941 11.443296 8.012804 34 H 2.475531 4.219778 3.209174 7.091236 3.807386 35 H 2.117476 4.259314 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667020 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849162 7.104825 6.271757 9.807057 6.924387 42 H 7.579833 9.970933 9.580762 13.925781 10.588271 43 H 6.473450 8.682429 8.600895 13.557675 9.809164 44 H 3.045364 4.662999 4.600185 9.537672 5.744835 45 H 2.630124 3.928255 3.453829 7.855843 4.313798 46 H 2.745228 4.783688 4.141563 8.473382 5.015247 47 H 2.699283 4.526993 4.395810 9.380745 5.560390 48 H 3.427759 5.713913 5.375403 10.150884 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054918 9.002525 7.889271 6.678347 27 C 8.708359 9.621412 9.373718 8.144673 7.051937 28 C 10.085307 11.002963 10.737484 9.490123 8.418086 29 C 10.820796 11.835274 11.697762 10.510037 9.360662 30 C 10.278924 11.387231 11.410095 10.320376 9.088974 31 C 8.922706 10.050324 10.128458 9.088306 7.828903 32 H 8.952214 9.515755 9.234395 8.341154 7.701029 33 H 8.978937 10.029577 10.217133 9.383584 8.255777 34 H 5.152275 6.030239 5.847309 4.707365 3.523082 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910539 4.235529 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090347 8.710378 7.424907 6.429668 42 H 11.895430 12.901271 12.738037 11.530905 10.401175 43 H 10.988966 12.147514 12.255272 11.215591 9.954336 44 H 6.706764 7.877215 8.208342 7.448676 6.200781 45 H 5.307384 6.354001 6.568888 5.799363 4.633433 46 H 6.364367 7.339664 7.212916 6.060904 4.841228 47 H 6.750097 7.894853 8.043427 7.082312 5.781826 48 H 7.781499 8.868927 8.852985 7.736372 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145808 5.725048 6.274634 6.269684 33 H 3.384844 4.294078 4.722418 4.435522 3.549202 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948630 4.037525 36 H 7.235102 8.257748 9.529642 9.937894 9.111983 37 H 8.324850 9.154291 10.513504 11.134187 10.470017 38 H 10.034907 10.648234 12.030661 12.830843 12.334627 39 H 8.106709 8.179935 9.477230 10.591400 10.541743 40 H 5.850875 6.104209 7.452392 8.450268 8.274822 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124917 5.452023 46 H 3.360020 3.612568 4.717612 5.485741 5.324483 47 H 3.996332 4.612016 5.523569 5.913409 5.448338 48 H 2.664198 3.039439 3.796024 4.215349 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728718 0.000000 33 H 2.925711 4.152312 0.000000 34 H 4.416534 5.378302 5.239266 0.000000 35 H 2.802892 7.007235 4.400771 3.492133 0.000000 36 H 7.762259 9.341204 8.022067 5.255957 5.199291 37 H 9.095801 9.397694 9.049982 5.699036 6.827654 38 H 10.983227 10.334302 10.833390 7.059785 8.936285 39 H 9.382269 8.349207 9.756914 4.968001 8.038919 40 H 7.071491 7.170646 7.728492 2.697840 5.585440 41 H 3.358203 5.068150 4.992434 3.153527 4.414105 42 H 3.376697 6.959467 5.209158 6.904070 5.946093 43 H 2.129267 6.949339 3.779338 6.532674 4.528912 44 H 2.970167 5.152674 2.544658 3.532855 2.452073 45 H 4.131225 4.678893 3.707843 2.392755 3.254888 46 H 4.353076 7.437932 6.386798 2.556862 3.053972 47 H 4.501042 8.581256 6.690952 3.842505 2.509439 48 H 3.199726 7.599709 5.770398 3.655829 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845905 10.140892 7.356119 5.430029 42 H 10.993075 12.212245 13.901599 11.573607 9.471819 43 H 9.607859 11.095357 13.061164 11.490794 9.186463 44 H 5.523356 6.715944 8.683780 7.987672 5.781692 45 H 4.825261 5.497366 7.203580 6.322937 4.276800 46 H 5.801265 6.804492 8.360313 6.285750 3.968452 47 H 5.430093 6.938897 8.819472 7.495956 5.128541 48 H 6.718451 8.073488 9.858034 7.989907 5.623945 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713561 0.000000 45 H 4.477670 7.181808 6.118636 1.767397 0.000000 46 H 3.373218 6.437551 6.187998 4.651097 4.329903 47 H 4.721966 6.817010 6.074857 4.767973 4.905320 48 H 3.317004 5.104608 4.705760 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767940086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369468093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000005 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000004775 0.000001656 2 9 0.000002536 0.000003752 0.000001737 3 9 -0.000002081 -0.000001695 -0.000000916 4 8 -0.000000957 -0.000000988 -0.000000407 5 7 0.000004004 -0.000001051 0.000000215 6 7 0.000003976 -0.000003208 -0.000000466 7 7 0.000006111 -0.000002583 -0.000000064 8 7 -0.000001227 0.000000973 0.000000254 9 7 -0.000003302 -0.000006713 -0.000002862 10 6 0.000005286 -0.000004000 -0.000000475 11 6 0.000005512 -0.000000479 0.000000723 12 6 0.000002600 0.000000475 0.000000568 13 6 0.000000471 0.000000786 0.000000300 14 6 -0.000000939 0.000002716 0.000000888 15 6 -0.000003292 0.000002941 0.000000460 16 6 -0.000001000 0.000002658 0.000000694 17 6 -0.000000184 0.000003227 0.000001138 18 6 -0.000001063 0.000001239 0.000000351 19 6 -0.000003085 -0.000005251 -0.000002440 20 6 -0.000001548 -0.000000333 -0.000000410 21 6 -0.000000874 -0.000000316 -0.000000297 22 6 -0.000001349 -0.000001884 -0.000000893 23 6 -0.000002529 -0.000003631 -0.000001700 24 6 -0.000003118 -0.000003777 -0.000001841 25 6 -0.000002584 -0.000002145 -0.000001116 26 6 0.000000152 0.000000889 0.000000258 27 6 -0.000000956 -0.000000462 -0.000000314 28 6 -0.000000861 -0.000000354 -0.000000322 29 6 0.000000123 0.000001174 0.000000473 30 6 0.000001360 0.000002557 0.000001160 31 6 0.000001512 0.000002336 0.000001076 32 1 0.000005593 -0.000005615 -0.000001089 33 1 0.000005891 0.000000729 0.000001199 34 1 -0.000001099 -0.000000988 -0.000000567 35 1 -0.000000031 0.000004094 0.000001461 36 1 -0.000000069 0.000003882 0.000001388 37 1 -0.000000089 0.000001061 0.000000365 38 1 -0.000000933 -0.000001812 -0.000000829 39 1 -0.000003920 -0.000005130 -0.000002438 40 1 -0.000003072 -0.000002245 -0.000001277 41 1 -0.000001793 -0.000001736 -0.000000906 42 1 0.000000138 0.000001262 0.000000471 43 1 0.000002257 0.000003805 0.000001705 44 1 0.000003478 0.000001932 0.000001294 45 1 0.000002641 0.000000049 0.000000409 46 1 -0.000004219 0.000001580 -0.000000078 47 1 -0.000004154 0.000004374 0.000000869 48 1 -0.000003433 0.000003131 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 80 DE= 1.82D-12 DEPred=-2.17D-11 R=-8.38D-02 Trust test=-8.38D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00243 0.00268 0.00313 0.00678 Eigenvalues --- 0.00831 0.01149 0.01411 0.01610 0.01693 Eigenvalues --- 0.01836 0.01897 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02251 0.02258 0.02269 0.02281 0.02293 Eigenvalues --- 0.02306 0.02314 0.02322 0.02356 0.02516 Eigenvalues --- 0.02629 0.02777 0.03705 0.03966 0.04692 Eigenvalues --- 0.04766 0.04997 0.05419 0.05458 0.05599 Eigenvalues --- 0.05699 0.05908 0.05978 0.06526 0.06921 Eigenvalues --- 0.07590 0.08236 0.08423 0.09591 0.12930 Eigenvalues --- 0.15013 0.15143 0.15862 0.15899 0.15982 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16021 Eigenvalues --- 0.16027 0.16079 0.16105 0.16680 0.17241 Eigenvalues --- 0.19265 0.19874 0.21039 0.22042 0.22062 Eigenvalues --- 0.22744 0.22886 0.23166 0.23797 0.23963 Eigenvalues --- 0.24470 0.24578 0.24693 0.24990 0.25017 Eigenvalues --- 0.25390 0.25608 0.25795 0.26477 0.27196 Eigenvalues --- 0.29528 0.29916 0.30517 0.31616 0.32504 Eigenvalues --- 0.33344 0.34045 0.34780 0.34966 0.35028 Eigenvalues --- 0.35076 0.35131 0.35352 0.35833 0.35943 Eigenvalues --- 0.35955 0.35993 0.36038 0.36068 0.36204 Eigenvalues --- 0.36385 0.36497 0.36588 0.36950 0.38364 Eigenvalues --- 0.39437 0.41245 0.41499 0.42361 0.42779 Eigenvalues --- 0.43095 0.43720 0.46131 0.46250 0.46636 Eigenvalues --- 0.46948 0.47322 0.47613 0.48006 0.48369 Eigenvalues --- 0.48843 0.49319 0.50312 0.52170 0.52701 Eigenvalues --- 0.53385 0.53695 0.54676 0.55647 0.60196 Eigenvalues --- 0.63546 0.67524 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.63755557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04072178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 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-0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.830689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102065 6.705073 2 9 0 -1.702574 11.028463 3.033268 3 9 0 2.318844 9.176371 -0.076733 4 8 0 1.178288 8.316407 4.488236 5 7 0 1.080199 11.285403 4.982139 6 7 0 2.363773 11.070287 5.335513 7 7 0 2.163344 13.021398 4.213840 8 7 0 -0.479513 7.325986 6.511637 9 7 0 3.574653 4.013452 12.030597 10 6 0 2.969181 12.138494 4.854041 11 6 0 0.981860 12.445091 4.312205 12 6 0 0.046734 10.313279 5.239720 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317687 4.394701 15 6 0 -1.259678 7.087756 3.486264 16 6 0 -1.426511 7.894091 5.823187 17 6 0 -2.170215 7.374778 8.071373 18 6 0 -0.876675 7.028125 7.795301 19 6 0 2.819455 4.524345 11.314599 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207125 6.275987 10.079607 22 6 0 0.688129 5.664707 10.935352 23 6 0 1.889297 5.153219 10.433610 24 6 0 2.179036 5.260847 9.070833 25 6 0 1.273944 5.871854 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175158 1.993054 28 6 0 1.315273 9.632008 0.691721 29 6 0 0.419275 10.535674 0.152276 30 6 0 -0.609692 11.000301 0.959591 31 6 0 -0.701807 10.541713 2.258276 32 1 0 4.029086 12.288387 4.976029 33 1 0 0.044310 12.819362 3.936166 34 1 0 0.998558 7.859074 5.327149 35 1 0 -2.084889 8.972547 4.124018 36 1 0 -2.727206 7.231675 8.980913 37 1 0 -1.123431 6.682039 10.483729 38 1 0 0.467974 5.586168 11.989923 39 1 0 3.106831 4.864807 8.684374 40 1 0 1.491693 5.950065 7.168665 41 1 0 1.938784 8.470472 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335776 11.712369 0.596522 44 1 0 -0.907790 10.831032 5.207131 45 1 0 0.197758 9.919861 6.242131 46 1 0 -0.407908 6.452239 3.720861 47 1 0 -2.174113 6.514471 3.626851 48 1 0 -1.195170 7.385550 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381501 3.407044 5.619114 3.011395 0.000000 6 N 6.197988 4.673035 5.734226 3.115623 1.348595 7 N 7.487619 4.506758 5.763456 4.814829 2.185673 8 N 2.551168 5.225253 7.393331 2.797033 4.522063 9 N 9.328762 12.570260 13.221959 9.008063 10.429972 10 C 7.361426 5.135434 5.788751 4.236680 2.076638 11 C 6.298615 3.293737 5.633368 4.137101 1.342893 12 C 3.966375 2.905168 5.892344 2.415087 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753263 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957266 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949920 18 C 2.538531 6.273896 8.763288 4.101125 5.465130 19 C 8.172122 11.460049 12.314804 7.979498 9.425336 20 C 3.975685 7.546536 9.492248 4.775285 6.240491 21 C 4.688788 8.629791 10.860202 6.111147 7.261930 22 C 6.060153 9.845216 11.672918 6.988353 8.196748 23 C 6.749430 10.108664 11.262218 6.771910 8.244807 24 C 6.283861 9.207849 9.951323 5.598048 7.363432 25 C 4.971694 7.898493 8.994519 4.464899 6.312594 26 C 5.203094 2.364143 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372404 31 C 5.528744 1.356124 4.054720 3.668715 3.338871 32 H 8.279837 6.181720 6.175757 4.913412 3.114795 33 H 6.212958 2.659727 5.877776 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130214 10.549190 6.050924 6.849762 37 H 4.411150 8.645009 11.383949 6.626840 7.504294 38 H 6.754001 10.702875 12.724758 8.014616 9.053460 39 H 7.106636 9.646555 9.796300 5.765448 7.683608 40 H 4.914377 7.286630 7.974272 3.589219 5.780662 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498978 5.744434 5.025224 44 H 3.697055 2.323003 6.408455 3.345426 2.051628 45 H 3.623201 3.890638 6.706700 2.570730 2.056936 46 H 4.224719 4.805285 5.410895 2.565152 5.211982 47 H 3.539183 4.577205 6.402257 3.902249 5.932044 48 H 4.648326 3.725418 4.679278 3.269540 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802515 12.009853 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857525 0.000000 11 C 2.201574 1.318223 5.760066 11.721292 2.082555 12 C 2.439447 3.586973 3.289169 9.912116 3.467110 13 C 3.200928 4.418587 2.955141 9.963444 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888726 3.133416 10.287261 6.727853 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457457 8.095963 2.300788 7.744512 7.710876 18 C 5.734992 7.614979 1.376318 6.843998 7.039708 19 C 8.877301 11.092843 6.465356 1.159305 9.986816 20 C 6.213900 8.285747 2.455674 5.377982 7.509303 21 C 7.218120 9.248077 3.729223 4.819468 8.471391 22 C 7.961549 10.073524 4.867493 3.501175 9.170358 23 C 7.824795 10.033389 5.070902 2.586476 9.005099 24 C 6.909149 9.155151 4.228731 3.501991 8.106028 25 C 6.045698 8.245144 2.849339 4.821079 7.314108 26 C 3.629070 4.166223 4.411394 11.314362 4.264335 27 C 4.008869 4.540347 5.169765 11.529890 4.474944 28 C 4.973208 4.961099 6.512329 12.854691 5.132522 29 C 5.561729 5.071183 7.179930 13.913673 5.583694 30 C 5.291039 4.729133 6.659036 13.743798 5.410227 31 C 4.375678 4.264055 5.336797 12.506181 4.771149 32 H 2.094341 2.144582 6.878298 10.883381 1.077380 33 H 3.224491 2.146679 6.089714 12.471053 3.140215 34 H 3.489379 5.407936 1.967712 8.146244 4.735041 35 H 5.065454 5.869306 3.314984 10.914991 6.008309 36 H 7.344519 8.953400 3.340410 7.705255 8.576525 37 H 7.610613 9.502730 4.075145 5.620155 8.843967 38 H 8.828974 10.891483 5.825488 3.482319 10.005490 39 H 7.090486 9.349108 4.862104 3.484375 8.221735 40 H 5.507962 7.693235 2.492087 5.632724 6.770311 41 H 3.959283 4.911728 4.922411 10.755420 4.542906 42 H 6.473403 5.757263 8.248441 14.921773 6.350114 43 H 6.046236 5.200230 7.413645 14.632966 6.069655 44 H 3.282811 3.900795 3.764373 10.636323 4.106706 45 H 2.614776 4.194881 2.694350 8.932828 3.811812 46 H 5.622782 7.071649 2.925234 9.532061 6.709867 47 H 6.653374 7.842078 3.442705 10.484577 7.719397 48 H 5.883879 6.795912 4.133237 11.228426 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529050 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644126 4.772843 3.903955 4.683448 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730727 8.837640 8.883712 8.882135 9.192020 20 C 7.543903 5.242761 5.251221 4.913000 5.438429 21 C 8.528450 6.307827 6.508907 6.130990 6.725995 22 C 9.482930 7.379758 7.568366 7.321349 7.829939 23 C 9.563809 7.549685 7.587105 7.508781 7.869187 24 C 8.700066 6.689635 6.544539 6.558748 6.808066 25 C 7.654348 5.489422 5.290315 5.200561 5.507877 26 C 3.286688 2.527580 1.516864 2.516092 3.004562 27 C 4.015942 3.635034 2.525562 3.555353 3.568937 28 C 4.597010 4.770495 3.793368 4.696419 4.573080 29 C 4.611657 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406300 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708383 5.895260 34 H 4.697014 2.633768 1.919648 2.483457 3.013871 35 H 4.636694 2.754301 2.157624 1.089690 2.154098 36 H 7.920462 5.584582 5.822670 4.937015 5.689071 37 H 8.702455 6.484969 6.814022 6.306303 7.010541 38 H 10.308068 8.251561 8.534806 8.253745 8.806348 39 H 9.005114 7.135523 6.874241 7.026175 7.143406 40 H 7.113695 4.984613 4.556753 4.566848 4.735447 41 H 4.521892 3.892938 2.721754 3.781078 3.656000 42 H 5.435037 6.152905 5.413376 6.115617 6.037966 43 H 4.440115 5.042626 4.676277 5.094725 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180244 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392818 3.763966 2.446795 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791507 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709558 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189093 6.532474 10.539379 7.366112 28 C 6.072041 8.467761 7.876909 11.882606 8.742266 29 C 6.522585 8.911162 8.508714 12.903270 9.519751 30 C 5.828405 8.133701 7.910524 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429129 7.715333 32 H 7.056277 8.494471 7.725616 10.095594 8.029959 33 H 5.475624 7.186623 7.019940 11.443339 8.012817 34 H 2.475528 4.219766 3.209166 7.091237 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207164 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031656 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557684 9.809165 44 H 3.045360 4.662970 4.600184 9.537705 5.744847 45 H 2.630116 3.928215 3.453821 7.855878 4.313808 46 H 2.745226 4.783697 4.141551 8.473341 5.015224 47 H 2.699288 4.527021 4.395812 9.380714 5.560380 48 H 3.427760 5.713926 5.375397 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015866 9.054902 9.002527 7.889293 6.678370 27 C 8.708338 9.621393 9.373714 8.144687 7.051954 28 C 10.085286 11.002944 10.737479 9.490135 8.418100 29 C 10.820777 11.835258 11.697761 10.510053 9.360679 30 C 10.278906 11.387218 11.410099 10.320397 9.088994 31 C 8.922688 10.050312 10.128464 9.088330 7.828927 32 H 8.952148 9.515705 9.234419 8.341248 7.701113 33 H 8.978911 10.029566 10.217167 9.383656 8.255844 34 H 5.152251 6.030220 5.847308 4.707386 3.523107 35 H 6.801946 8.063852 8.378089 7.511907 6.140013 36 H 2.910546 4.235532 5.267106 5.288049 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710370 7.424917 6.429681 42 H 11.895411 12.901254 12.738034 11.530919 10.401190 43 H 10.988950 12.147502 12.255278 11.215614 9.954358 44 H 6.706742 7.877207 8.208370 7.448735 6.200838 45 H 5.307351 6.353985 6.568917 5.799434 4.633506 46 H 6.364357 7.339645 7.212878 6.060850 4.841176 47 H 6.750110 7.894854 8.043400 7.082261 5.781777 48 H 7.781494 8.868914 8.852956 7.736331 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145824 5.725070 6.274658 6.269706 33 H 3.384826 4.294055 4.722393 4.435499 3.549183 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257740 9.529636 9.937886 9.111972 37 H 8.324812 9.154255 10.513468 11.134153 10.469982 38 H 10.034882 10.648205 12.030632 12.830817 12.334603 39 H 8.106747 8.179965 9.477257 10.591430 10.541779 40 H 5.850919 6.104246 7.452425 8.450302 8.274860 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360027 3.612580 4.717624 5.485751 5.324490 47 H 3.996332 4.612019 5.523571 5.913408 5.448335 48 H 2.664197 3.039438 3.796024 4.215350 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007240 4.400768 3.492133 0.000000 36 H 7.762245 9.341141 8.022033 5.255943 5.199292 37 H 9.095765 9.397570 9.049913 5.698997 6.827646 38 H 10.983204 10.334213 10.833355 7.059758 8.936282 39 H 9.382309 8.349366 9.757021 4.968039 8.038926 40 H 7.071534 7.170797 7.728596 2.697902 5.585446 41 H 3.358203 5.068162 4.992411 3.153526 4.414107 42 H 3.376697 6.959494 5.209134 6.904069 5.946092 43 H 2.129267 6.949362 3.779325 6.532674 4.528910 44 H 2.970166 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392763 3.254886 46 H 4.353082 7.437942 6.386791 2.556853 3.053973 47 H 4.501039 8.581262 6.690943 3.842501 2.509437 48 H 3.199727 7.599716 5.770386 3.655817 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302855 4.943189 4.290755 0.000000 40 H 4.767166 4.285359 4.942161 2.466542 0.000000 41 H 8.178071 8.845869 10.140860 7.356145 5.430066 42 H 10.993068 12.212211 13.901573 11.573635 9.471850 43 H 9.607847 11.095322 13.061143 11.490832 9.186500 44 H 5.523321 6.715886 8.683754 7.987756 5.781779 45 H 4.825214 5.497289 7.203543 6.323039 4.276916 46 H 5.801277 6.804496 8.360302 6.285682 3.968377 47 H 5.430127 6.938933 8.819487 7.495886 5.128463 48 H 6.718469 8.073494 9.858028 7.989854 5.623892 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329900 47 H 4.721971 6.817009 6.074853 4.767972 4.905318 48 H 3.317002 5.104610 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770059693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371587632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000020 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000004698 0.000001737 2 9 0.000002567 0.000003756 0.000001725 3 9 -0.000002071 -0.000001708 -0.000000919 4 8 -0.000000743 -0.000000940 -0.000000588 5 7 0.000004165 -0.000001232 0.000000331 6 7 0.000003752 -0.000003080 -0.000000536 7 7 0.000006439 -0.000002514 0.000000134 8 7 -0.000001245 0.000001066 0.000000076 9 7 -0.000003394 -0.000006638 -0.000002923 10 6 0.000005247 -0.000003900 -0.000000652 11 6 0.000005433 -0.000000776 0.000000702 12 6 0.000002688 0.000000623 0.000000585 13 6 0.000000141 0.000000528 0.000000296 14 6 -0.000000841 0.000002890 0.000000856 15 6 -0.000003386 0.000002972 0.000000470 16 6 -0.000000793 0.000002563 0.000000879 17 6 -0.000000461 0.000003216 0.000001132 18 6 -0.000001016 0.000001380 0.000000251 19 6 -0.000002973 -0.000005304 -0.000002393 20 6 -0.000001491 -0.000000417 -0.000000375 21 6 -0.000000983 -0.000000308 -0.000000182 22 6 -0.000001480 -0.000001897 -0.000000890 23 6 -0.000002402 -0.000003707 -0.000001696 24 6 -0.000003029 -0.000003754 -0.000001805 25 6 -0.000002560 -0.000002104 -0.000001227 26 6 0.000000263 0.000000825 0.000000369 27 6 -0.000000874 -0.000000531 -0.000000314 28 6 -0.000000852 -0.000000362 -0.000000314 29 6 0.000000180 0.000001155 0.000000436 30 6 0.000001319 0.000002612 0.000001151 31 6 0.000001308 0.000002497 0.000001065 32 1 0.000005569 -0.000005634 -0.000001109 33 1 0.000005780 0.000000859 0.000001187 34 1 -0.000001166 -0.000001073 -0.000000464 35 1 -0.000000020 0.000004086 0.000001453 36 1 -0.000000091 0.000003918 0.000001376 37 1 -0.000000068 0.000000969 0.000000356 38 1 -0.000000969 -0.000001835 -0.000000784 39 1 -0.000003896 -0.000005090 -0.000002455 40 1 -0.000003033 -0.000002213 -0.000001269 41 1 -0.000001813 -0.000001741 -0.000000911 42 1 0.000000131 0.000001270 0.000000457 43 1 0.000002277 0.000003795 0.000001713 44 1 0.000003407 0.000001978 0.000001281 45 1 0.000002626 0.000000027 0.000000417 46 1 -0.000004152 0.000001570 -0.000000056 47 1 -0.000004123 0.000004378 0.000000874 48 1 -0.000003449 0.000003127 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000046 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 81 DE= -2.36D-11 DEPred=-2.83D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00170 0.00255 0.00269 0.00342 0.00686 Eigenvalues --- 0.00840 0.01147 0.01404 0.01596 0.01693 Eigenvalues --- 0.01834 0.01893 0.01940 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02294 Eigenvalues --- 0.02308 0.02314 0.02321 0.02349 0.02514 Eigenvalues --- 0.02622 0.02776 0.03708 0.03964 0.04688 Eigenvalues --- 0.04819 0.04992 0.05420 0.05461 0.05599 Eigenvalues --- 0.05701 0.05896 0.05998 0.06525 0.06916 Eigenvalues --- 0.07571 0.08189 0.08454 0.09590 0.12922 Eigenvalues --- 0.15009 0.15177 0.15882 0.15900 0.15983 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16028 0.16082 0.16114 0.16711 0.17243 Eigenvalues --- 0.19255 0.19820 0.21111 0.22041 0.22060 Eigenvalues --- 0.22723 0.22903 0.23164 0.23801 0.23959 Eigenvalues --- 0.24473 0.24564 0.24689 0.24989 0.25017 Eigenvalues --- 0.25396 0.25618 0.25802 0.26465 0.27255 Eigenvalues --- 0.29558 0.29937 0.30518 0.31624 0.32538 Eigenvalues --- 0.33350 0.34053 0.34774 0.34967 0.35028 Eigenvalues --- 0.35087 0.35136 0.35354 0.35832 0.35943 Eigenvalues --- 0.35955 0.35993 0.36038 0.36072 0.36207 Eigenvalues --- 0.36387 0.36498 0.36591 0.36941 0.38289 Eigenvalues --- 0.39459 0.41256 0.41493 0.42364 0.42778 Eigenvalues --- 0.43101 0.43732 0.46129 0.46246 0.46663 Eigenvalues --- 0.46925 0.47322 0.47618 0.48021 0.48371 Eigenvalues --- 0.48843 0.49348 0.50383 0.52124 0.52704 Eigenvalues --- 0.53405 0.53706 0.54694 0.55629 0.60180 Eigenvalues --- 0.63553 0.67339 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.10145395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54029 0.45971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 -0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93944 0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 0.00000 1.92938 A43 2.10568 -0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 -0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 -0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 -0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 -0.00001 0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 -0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 -0.00000 0.00000 -0.00000 1.23637 D6 -0.85902 -0.00000 -0.00000 0.00000 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0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.126311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902071 8.102048 6.705069 2 9 0 -1.702566 11.028474 3.033276 3 9 0 2.318829 9.176359 -0.076741 4 8 0 1.178285 8.316398 4.488230 5 7 0 1.080213 11.285395 4.982137 6 7 0 2.363788 11.070271 5.335499 7 7 0 2.163360 13.021389 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574660 4.013477 12.030606 10 6 0 2.969198 12.138477 4.854027 11 6 0 0.981873 12.445087 4.312209 12 6 0 0.046744 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259692 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170223 7.374761 8.071368 18 6 0 -0.876679 7.028121 7.795300 19 6 0 2.819460 4.524365 11.314606 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207146 6.275951 10.079602 22 6 0 0.688110 5.664678 10.935349 23 6 0 1.889300 5.153232 10.433616 24 6 0 2.179058 5.260896 9.070845 25 6 0 1.273964 5.871896 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220313 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691717 29 6 0 0.419269 10.535675 0.152276 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541718 2.258280 32 1 0 4.029105 12.288363 4.976008 33 1 0 0.044322 12.819365 3.936181 34 1 0 0.998555 7.859067 5.327145 35 1 0 -2.084889 8.972557 4.124024 36 1 0 -2.727218 7.231651 8.980906 37 1 0 -1.123470 6.681969 10.483718 38 1 0 0.467940 5.586110 11.989914 39 1 0 3.106869 4.864889 8.684393 40 1 0 1.491727 5.950135 7.168681 41 1 0 1.938773 8.470460 2.379787 42 1 0 0.529068 10.867679 -0.869145 43 1 0 -1.335772 11.712380 0.596530 44 1 0 -0.907778 10.831033 5.207139 45 1 0 0.197772 9.919855 6.242131 46 1 0 -0.407926 6.452240 3.720856 47 1 0 -2.174131 6.514485 3.626849 48 1 0 -1.195184 7.385560 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381522 3.407040 5.619115 3.011396 0.000000 6 N 6.198011 4.673029 5.734219 3.115621 1.348595 7 N 7.487639 4.506752 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522057 9 N 9.328763 12.570252 13.221964 9.008061 10.429955 10 C 7.361448 5.135427 5.788747 4.236681 2.076638 11 C 6.298634 3.293733 5.633376 4.137105 1.342893 12 C 3.966394 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475707 4.993802 5.949936 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314807 7.979497 9.425321 20 C 3.975685 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629800 10.860213 6.111160 7.261953 22 C 6.060153 9.845221 11.672929 6.988363 8.196763 23 C 6.749431 10.108659 11.262222 6.771910 8.244796 24 C 6.283862 9.207833 9.951318 5.598035 7.363395 25 C 4.971696 7.898478 8.994512 4.464884 6.312558 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831206 2.344210 3.602362 4.780324 4.372402 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279860 6.181713 6.175750 4.913411 3.114795 33 H 6.212974 2.659726 5.877790 4.676253 2.126066 34 H 4.143983 4.754264 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130222 10.549192 6.050930 6.849782 37 H 4.411150 8.645029 11.383967 6.626862 7.504341 38 H 6.754000 10.702886 12.724773 8.014632 9.053489 39 H 7.106637 9.646531 9.796288 5.765426 7.683550 40 H 4.914381 7.286605 7.974256 3.589187 5.780598 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266501 2.557343 4.498979 5.744434 5.025222 44 H 3.697074 2.323004 6.408457 3.345426 2.051628 45 H 3.623225 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805285 5.410893 2.565153 5.211983 47 H 3.539165 4.577204 6.402253 3.902250 5.932043 48 H 4.648317 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802500 12.009834 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857509 0.000000 11 C 2.201574 1.318223 5.760060 11.721273 2.082555 12 C 2.439447 3.586973 3.289162 9.912102 3.467110 13 C 3.200925 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008934 5.715819 15 C 5.692947 6.888727 3.133423 10.287274 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457478 8.095980 2.300788 7.744513 7.710896 18 C 5.735000 7.614984 1.376318 6.843999 7.039716 19 C 8.877288 11.092827 6.465357 1.159305 9.986802 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218151 9.248104 3.729225 4.819468 8.471423 22 C 7.961573 10.073543 4.867495 3.501175 9.170382 23 C 7.824786 10.033376 5.070903 2.586476 9.005089 24 C 6.909108 9.155109 4.228731 3.501991 8.105985 25 C 6.045658 8.245104 2.849338 4.821079 7.314068 26 C 3.629064 4.166224 4.411393 11.314360 4.264331 27 C 4.008863 4.540350 5.169765 11.529891 4.474940 28 C 4.973201 4.961102 6.512329 12.854692 5.132517 29 C 5.561721 5.071184 7.179929 13.913672 5.583688 30 C 5.291031 4.729131 6.659035 13.743795 5.410220 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878295 10.883364 1.077380 33 H 3.224491 2.146679 6.089708 12.471033 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344544 8.953422 3.340411 7.705257 8.576551 37 H 7.610671 9.502784 4.075150 5.620155 8.844028 38 H 8.829015 10.891519 5.825491 3.482319 10.005533 39 H 7.090418 9.349041 4.862102 3.484376 8.221663 40 H 5.507889 7.693167 2.492084 5.632723 6.770238 41 H 3.959278 4.911734 4.922411 10.755423 4.542905 42 H 6.473395 5.757264 8.248441 14.921773 6.350107 43 H 6.046229 5.200226 7.413644 14.632962 6.069647 44 H 3.282811 3.900794 3.764365 10.636307 4.106706 45 H 2.614778 4.194881 2.694342 8.932811 3.811813 46 H 5.622782 7.071651 2.925242 9.532078 6.709868 47 H 6.653373 7.842077 3.442715 10.484597 7.719396 48 H 5.883874 6.795911 4.133243 11.228439 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055154 4.644140 4.772849 3.903954 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730710 8.837628 8.883708 8.882137 9.192033 20 C 7.543899 5.242758 5.251221 4.913001 5.438436 21 C 8.528471 6.307843 6.508918 6.130994 6.725996 22 C 9.482944 7.379768 7.568374 7.321352 7.829942 23 C 9.563796 7.549675 7.587102 7.508783 7.869198 24 C 8.700027 6.689605 6.544525 6.558748 6.808085 25 C 7.654311 5.489392 5.290300 5.200560 5.507894 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636838 7.565510 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584598 5.822677 4.937015 5.689063 37 H 8.702501 6.485004 6.814043 6.306309 7.010536 38 H 10.308096 8.251581 8.534820 8.253749 8.806348 39 H 9.005055 7.135478 6.874219 7.026174 7.143430 40 H 7.113634 4.984562 4.556724 4.566846 4.735474 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845423 4.211859 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835226 6.192125 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429125 7.715332 32 H 7.056281 8.494493 7.725625 10.095581 8.029962 33 H 5.475625 7.186633 7.019940 11.443320 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570813 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662981 4.600183 9.537690 5.744841 45 H 2.630120 3.928233 3.453825 7.855862 4.313804 46 H 2.745225 4.783690 4.141554 8.473357 5.015231 47 H 2.699288 4.527012 4.395815 9.380732 5.560389 48 H 3.427760 5.713921 5.375399 10.150863 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054911 9.002526 7.889281 6.678357 27 C 8.708349 9.621402 9.373715 8.144679 7.051944 28 C 10.085296 11.002953 10.737481 9.490127 8.418091 29 C 10.820787 11.835266 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320386 9.088983 31 C 8.922698 10.050319 10.128461 9.088317 7.828914 32 H 8.952184 9.515734 9.234411 8.341203 7.701072 33 H 8.978926 10.029574 10.217152 9.383621 8.255810 34 H 5.152263 6.030229 5.847308 4.707374 3.523093 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090335 8.710373 7.424910 6.429672 42 H 11.895421 12.901263 12.738035 11.530910 10.401181 43 H 10.988959 12.147509 12.255276 11.215601 9.954346 44 H 6.706754 7.877212 8.208357 7.448705 6.200808 45 H 5.307370 6.353995 6.568904 5.799398 4.633469 46 H 6.364357 7.339649 7.212892 6.060873 4.841199 47 H 6.750107 7.894856 8.043416 7.082290 5.781805 48 H 7.781495 8.868918 8.852967 7.736347 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146354 5.145818 5.725062 6.274648 6.269696 33 H 3.384834 4.294066 4.722406 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111976 37 H 8.324832 9.154274 10.513487 11.134171 10.470002 38 H 10.034896 10.648220 12.030647 12.830831 12.334617 39 H 8.106726 8.179948 9.477241 10.591412 10.541760 40 H 5.850894 6.104225 7.452406 8.450282 8.274839 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762251 9.341169 8.022047 5.255949 5.199292 37 H 9.095785 9.397635 9.049951 5.699017 6.827651 38 H 10.983217 10.334262 10.833377 7.059772 8.936285 39 H 9.382288 8.349288 9.756967 4.968019 8.038922 40 H 7.071511 7.170721 7.728542 2.697869 5.585442 41 H 3.358203 5.068159 4.992422 3.153527 4.414106 42 H 3.376697 6.959483 5.209147 6.904069 5.946091 43 H 2.129267 6.949352 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199725 7.599710 5.770389 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845887 10.140876 7.356130 5.430045 42 H 10.993070 12.212229 13.901587 11.573618 9.471832 43 H 9.607852 11.095342 13.061155 11.490811 9.186479 44 H 5.523335 6.715917 8.683770 7.987713 5.781733 45 H 4.825235 5.497331 7.203565 6.322988 4.276856 46 H 5.801268 6.804490 8.360302 6.285712 3.968412 47 H 5.430115 6.938918 8.819482 7.495924 5.128506 48 H 6.718462 8.073491 9.858029 7.989876 5.623914 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769289547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370817510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000008 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2399 2138. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004738 0.000001671 2 9 0.000002548 0.000003768 0.000001750 3 9 -0.000002030 -0.000001726 -0.000000957 4 8 -0.000000857 -0.000001093 -0.000000512 5 7 0.000003955 -0.000000983 0.000000228 6 7 0.000003947 -0.000003147 -0.000000459 7 7 0.000006232 -0.000002534 0.000000090 8 7 -0.000001293 0.000000981 0.000000196 9 7 -0.000003332 -0.000006692 -0.000002880 10 6 0.000005314 -0.000003955 -0.000000557 11 6 0.000005473 -0.000000731 0.000000593 12 6 0.000002626 0.000000461 0.000000599 13 6 0.000000287 0.000000787 0.000000292 14 6 -0.000000904 0.000002731 0.000000829 15 6 -0.000003330 0.000002960 0.000000522 16 6 -0.000000814 0.000002670 0.000000788 17 6 -0.000000269 0.000003233 0.000001096 18 6 -0.000001032 0.000001286 0.000000371 19 6 -0.000003052 -0.000005258 -0.000002435 20 6 -0.000001550 -0.000000368 -0.000000425 21 6 -0.000000898 -0.000000308 -0.000000264 22 6 -0.000001371 -0.000001912 -0.000000910 23 6 -0.000002496 -0.000003643 -0.000001680 24 6 -0.000003086 -0.000003770 -0.000001810 25 6 -0.000002598 -0.000002157 -0.000001144 26 6 0.000000228 0.000000897 0.000000342 27 6 -0.000000926 -0.000000515 -0.000000310 28 6 -0.000000965 -0.000000317 -0.000000259 29 6 0.000000199 0.000001176 0.000000447 30 6 0.000001357 0.000002570 0.000001159 31 6 0.000001408 0.000002363 0.000001065 32 1 0.000005594 -0.000005622 -0.000001115 33 1 0.000005872 0.000000822 0.000001243 34 1 -0.000001101 -0.000000991 -0.000000542 35 1 -0.000000046 0.000004089 0.000001456 36 1 -0.000000060 0.000003891 0.000001380 37 1 -0.000000083 0.000001039 0.000000360 38 1 -0.000000943 -0.000001809 -0.000000817 39 1 -0.000003913 -0.000005114 -0.000002444 40 1 -0.000003053 -0.000002232 -0.000001287 41 1 -0.000001786 -0.000001732 -0.000000903 42 1 0.000000136 0.000001261 0.000000477 43 1 0.000002257 0.000003803 0.000001712 44 1 0.000003468 0.000001993 0.000001264 45 1 0.000002613 0.000000023 0.000000414 46 1 -0.000004186 0.000001588 -0.000000102 47 1 -0.000004138 0.000004356 0.000000896 48 1 -0.000003441 0.000003122 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 82 DE= 2.09D-11 DEPred=-2.13D-11 R=-9.84D-01 Trust test=-9.84D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00208 0.00239 0.00267 0.00300 0.00679 Eigenvalues --- 0.00834 0.01148 0.01412 0.01607 0.01693 Eigenvalues --- 0.01833 0.01896 0.01942 0.02107 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02293 Eigenvalues --- 0.02306 0.02314 0.02323 0.02356 0.02513 Eigenvalues --- 0.02628 0.02779 0.03700 0.03970 0.04693 Eigenvalues --- 0.04769 0.04996 0.05418 0.05459 0.05597 Eigenvalues --- 0.05699 0.05907 0.05979 0.06527 0.06920 Eigenvalues --- 0.07583 0.08241 0.08417 0.09588 0.12929 Eigenvalues --- 0.14989 0.15130 0.15865 0.15900 0.15982 Eigenvalues --- 0.15999 0.16003 0.16004 0.16009 0.16020 Eigenvalues --- 0.16026 0.16080 0.16105 0.16682 0.17236 Eigenvalues --- 0.19263 0.19840 0.21079 0.22042 0.22063 Eigenvalues --- 0.22747 0.22890 0.23168 0.23801 0.23965 Eigenvalues --- 0.24470 0.24585 0.24693 0.24990 0.25016 Eigenvalues --- 0.25394 0.25609 0.25796 0.26507 0.27200 Eigenvalues --- 0.29529 0.29912 0.30520 0.31615 0.32494 Eigenvalues --- 0.33345 0.34040 0.34780 0.34965 0.35029 Eigenvalues --- 0.35074 0.35130 0.35355 0.35833 0.35944 Eigenvalues --- 0.35956 0.35993 0.36038 0.36068 0.36204 Eigenvalues --- 0.36384 0.36498 0.36588 0.36957 0.38377 Eigenvalues --- 0.39415 0.41255 0.41449 0.42368 0.42780 Eigenvalues --- 0.43095 0.43720 0.46129 0.46244 0.46634 Eigenvalues --- 0.46950 0.47323 0.47615 0.48005 0.48368 Eigenvalues --- 0.48844 0.49312 0.50302 0.52192 0.52701 Eigenvalues --- 0.53379 0.53689 0.54679 0.55640 0.60197 Eigenvalues --- 0.63548 0.67513 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.20879955D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07508515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.087546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102064 6.705073 2 9 0 -1.702572 11.028464 3.033269 3 9 0 2.318843 9.176369 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080201 11.285402 4.982139 6 7 0 2.363775 11.070285 5.335509 7 7 0 2.163344 13.021399 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013455 12.030597 10 6 0 2.969182 12.138493 4.854037 11 6 0 0.981860 12.445092 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259679 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823187 17 6 0 -2.170216 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524347 11.314599 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275983 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889297 5.153221 10.433611 24 6 0 2.179038 5.260852 9.070834 25 6 0 1.273946 5.871858 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315273 9.632007 0.691721 29 6 0 0.419275 10.535674 0.152277 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029088 12.288385 4.976024 33 1 0 0.044309 12.819363 3.936172 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084888 8.972548 4.124018 36 1 0 -2.727207 7.231674 8.980913 37 1 0 -1.123435 6.682032 10.483728 38 1 0 0.467971 5.586162 11.989922 39 1 0 3.106834 4.864815 8.684376 40 1 0 1.491696 5.950072 7.168667 41 1 0 1.938783 8.470470 2.379794 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335775 11.712370 0.596523 44 1 0 -0.907788 10.831031 5.207134 45 1 0 0.197761 9.919859 6.242131 46 1 0 -0.407911 6.452238 3.720861 47 1 0 -2.174115 6.514473 3.626849 48 1 0 -1.195170 7.385551 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381502 3.407042 5.619114 3.011396 0.000000 6 N 6.197991 4.673033 5.734223 3.115623 1.348595 7 N 7.487620 4.506755 5.763459 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221959 9.008062 10.429970 10 C 7.361428 5.135431 5.788750 4.236681 2.076638 11 C 6.298615 3.293735 5.633371 4.137103 1.342893 12 C 3.966376 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753262 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300227 17 C 1.712111 6.241042 9.475706 4.993798 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172122 11.460048 12.314803 7.979497 9.425334 20 C 3.975685 7.546536 9.492249 4.775285 6.240490 21 C 4.688788 8.629792 10.860203 6.111148 7.261933 22 C 6.060153 9.845216 11.672919 6.988354 8.196750 23 C 6.749431 10.108663 11.262218 6.771909 8.244806 24 C 6.283861 9.207847 9.951322 5.598046 7.363428 25 C 4.971694 7.898491 8.994518 4.464897 6.312591 26 C 5.203094 2.364142 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279840 6.181717 6.175755 4.913413 3.114795 33 H 6.212957 2.659726 5.877782 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549190 6.050925 6.849764 37 H 4.411151 8.645011 11.383951 6.626842 7.504299 38 H 6.754001 10.702875 12.724759 8.014617 9.053463 39 H 7.106636 9.646552 9.796298 5.765445 7.683601 40 H 4.914378 7.286626 7.974270 3.589215 5.780655 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498979 5.744434 5.025223 44 H 3.697055 2.323004 6.408456 3.345426 2.051628 45 H 3.623204 3.890638 6.706699 2.570729 2.056936 46 H 4.224717 4.805286 5.410896 2.565153 5.211983 47 H 3.539182 4.577205 6.402256 3.902249 5.932043 48 H 4.648326 3.725419 4.679276 3.269538 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685978 0.000000 9 N 9.802515 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857525 0.000000 11 C 2.201574 1.318223 5.760065 11.721290 2.082555 12 C 2.439447 3.586973 3.289168 9.912113 3.467110 13 C 3.200927 4.418588 2.955140 9.963443 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133416 10.287262 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457461 8.095964 2.300788 7.744512 7.710878 18 C 5.734994 7.614979 1.376318 6.843998 7.039710 19 C 8.877301 11.092842 6.465355 1.159306 9.986816 20 C 6.213902 8.285747 2.455674 5.377982 7.509305 21 C 7.218125 9.248080 3.729223 4.819468 8.471396 22 C 7.961554 10.073527 4.867493 3.501175 9.170362 23 C 7.824795 10.033388 5.070902 2.586476 9.005100 24 C 6.909146 9.155147 4.228731 3.501991 8.106026 25 C 6.045695 8.245140 2.849339 4.821079 7.314106 26 C 3.629068 4.166224 4.411394 11.314361 4.264333 27 C 4.008867 4.540349 5.169765 11.529889 4.474943 28 C 4.973206 4.961101 6.512329 12.854690 5.132521 29 C 5.561725 5.071184 7.179929 13.913672 5.583692 30 C 5.291035 4.729132 6.659036 13.743797 5.410224 31 C 4.375675 4.264054 5.336796 12.506180 4.771146 32 H 2.094341 2.144582 6.878299 10.883382 1.077380 33 H 3.224491 2.146679 6.089713 12.471050 3.140215 34 H 3.489381 5.407939 1.967712 8.146243 4.735044 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344522 8.953401 3.340411 7.705256 8.576528 37 H 7.610621 9.502736 4.075146 5.620155 8.843975 38 H 8.828980 10.891487 5.825489 3.482319 10.005496 39 H 7.090480 9.349102 4.862103 3.484375 8.221729 40 H 5.507955 7.693229 2.492086 5.632723 6.770305 41 H 3.959281 4.911732 4.922411 10.755420 4.542906 42 H 6.473400 5.757264 8.248441 14.921772 6.350111 43 H 6.046233 5.200228 7.413645 14.632965 6.069651 44 H 3.282811 3.900794 3.764371 10.636320 4.106706 45 H 2.614777 4.194881 2.694349 8.932825 3.811812 46 H 5.622783 7.071651 2.925234 9.532062 6.709869 47 H 6.653374 7.842078 3.442707 10.484580 7.719397 48 H 5.883877 6.795912 4.133237 11.228426 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903955 4.683448 18 C 6.702956 4.263322 4.239466 3.656738 4.326436 19 C 10.730725 8.837638 8.883711 8.882135 9.192021 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528452 6.307828 6.508908 6.130991 6.725995 22 C 9.482931 7.379759 7.568367 7.321349 7.829939 23 C 9.563807 7.549683 7.587104 7.508781 7.869188 24 C 8.700062 6.689630 6.544537 6.558748 6.808068 25 C 7.654344 5.489418 5.290313 5.200560 5.507878 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015945 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406299 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919648 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920462 5.584583 5.822671 4.937015 5.689070 37 H 8.702459 6.484972 6.814024 6.306304 7.010541 38 H 10.308070 8.251563 8.534808 8.253745 8.806348 39 H 9.005108 7.135517 6.874238 7.026175 7.143408 40 H 7.113689 4.984607 4.556750 4.566847 4.735450 41 H 4.521896 3.892938 2.721754 3.781078 3.655999 42 H 5.435039 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392818 3.763966 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133701 7.910524 12.685552 9.047989 31 C 4.499299 6.780693 6.560070 11.429128 7.715332 32 H 7.056279 8.494474 7.725618 10.095595 8.029961 33 H 5.475623 7.186621 7.019938 11.443335 8.012815 34 H 2.475528 4.219767 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662969 4.600182 9.537701 5.744844 45 H 2.630117 3.928216 3.453821 7.855875 4.313807 46 H 2.745225 4.783696 4.141551 8.473341 5.015223 47 H 2.699288 4.527022 4.395814 9.380717 5.560382 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002526 7.889291 6.678368 27 C 8.708339 9.621393 9.373714 8.144686 7.051952 28 C 10.085287 11.002944 10.737479 9.490134 8.418099 29 C 10.820778 11.835258 11.697760 10.510051 9.360677 30 C 10.278907 11.387218 11.410098 10.320395 9.088992 31 C 8.922689 10.050312 10.128463 9.088328 7.828925 32 H 8.952154 9.515711 9.234421 8.341246 7.701111 33 H 8.978911 10.029565 10.217164 9.383652 8.255839 34 H 5.152253 6.030221 5.847308 4.707384 3.523105 35 H 6.801947 8.063852 8.378088 7.511907 6.140013 36 H 2.910546 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424916 6.429680 42 H 11.895412 12.901255 12.738034 11.530918 10.401188 43 H 10.988950 12.147503 12.255278 11.215612 9.954356 44 H 6.706742 7.877205 8.208367 7.448730 6.200833 45 H 5.307352 6.353985 6.568915 5.799429 4.633500 46 H 6.364356 7.339644 7.212878 6.060851 4.841178 47 H 6.750111 7.894856 8.043403 7.082265 5.781781 48 H 7.781494 8.868914 8.852956 7.736331 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269702 33 H 3.384829 4.294060 4.722399 4.435504 3.549187 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937886 9.111972 37 H 8.324814 9.154257 10.513470 11.134155 10.469984 38 H 10.034883 10.648207 12.030634 12.830818 12.334604 39 H 8.106744 8.179962 9.477254 10.591427 10.541777 40 H 5.850916 6.104243 7.452422 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324492 47 H 3.996331 4.612018 5.523570 5.913407 5.448334 48 H 2.664196 3.039436 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378310 5.239265 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762246 9.341145 8.022031 5.255944 5.199292 37 H 9.095767 9.397579 9.049915 5.698999 6.827647 38 H 10.983205 10.334221 10.833355 7.059759 8.936282 39 H 9.382306 8.349360 9.757015 4.968036 8.038925 40 H 7.071531 7.170792 7.728590 2.697898 5.585445 41 H 3.358203 5.068161 4.992416 3.153526 4.414106 42 H 3.376697 6.959490 5.209140 6.904069 5.946091 43 H 2.129267 6.949358 3.779328 6.532674 4.528909 44 H 2.970167 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353083 7.437943 6.386794 2.556852 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599714 5.770387 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845871 10.140862 7.356142 5.430063 42 H 10.993068 12.212213 13.901574 11.573632 9.471848 43 H 9.607847 11.095324 13.061144 11.490829 9.186498 44 H 5.523320 6.715888 8.683754 7.987749 5.781773 45 H 4.825216 5.497293 7.203544 6.323032 4.276908 46 H 5.801276 6.804495 8.360300 6.285684 3.968380 47 H 5.430128 6.938933 8.819488 7.495890 5.128468 48 H 6.718469 8.073494 9.858027 7.989855 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373232 6.437562 6.188005 4.651097 4.329900 47 H 4.721970 6.817007 6.074852 4.767971 4.905319 48 H 3.317000 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770413953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371941889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004717 0.000001710 2 9 0.000002553 0.000003767 0.000001751 3 9 -0.000002094 -0.000001704 -0.000000906 4 8 -0.000000802 -0.000001017 -0.000000558 5 7 0.000004131 -0.000001168 0.000000324 6 7 0.000003822 -0.000003091 -0.000000550 7 7 0.000006388 -0.000002510 0.000000085 8 7 -0.000001297 0.000001077 0.000000107 9 7 -0.000003338 -0.000006679 -0.000002877 10 6 0.000005240 -0.000003956 -0.000000570 11 6 0.000005433 -0.000000730 0.000000664 12 6 0.000002669 0.000000578 0.000000601 13 6 0.000000197 0.000000631 0.000000341 14 6 -0.000000877 0.000002809 0.000000837 15 6 -0.000003346 0.000002952 0.000000492 16 6 -0.000000689 0.000002562 0.000000922 17 6 -0.000000414 0.000003227 0.000001138 18 6 -0.000001015 0.000001368 0.000000160 19 6 -0.000003217 -0.000005146 -0.000002606 20 6 -0.000001499 -0.000000405 -0.000000395 21 6 -0.000000954 -0.000000338 -0.000000122 22 6 -0.000001291 -0.000001986 -0.000000947 23 6 -0.000002351 -0.000003729 -0.000001632 24 6 -0.000003079 -0.000003755 -0.000001634 25 6 -0.000002489 -0.000002156 -0.000001200 26 6 0.000000278 0.000000832 0.000000382 27 6 -0.000000865 -0.000000535 -0.000000355 28 6 -0.000000872 -0.000000353 -0.000000327 29 6 0.000000186 0.000001154 0.000000462 30 6 0.000001355 0.000002602 0.000001108 31 6 0.000001302 0.000002485 0.000001058 32 1 0.000005582 -0.000005630 -0.000001118 33 1 0.000005793 0.000000853 0.000001198 34 1 -0.000001137 -0.000001031 -0.000000493 35 1 -0.000000038 0.000004101 0.000001447 36 1 -0.000000089 0.000003900 0.000001388 37 1 -0.000000107 0.000000983 0.000000346 38 1 -0.000000986 -0.000001836 -0.000000830 39 1 -0.000003923 -0.000005058 -0.000002455 40 1 -0.000003046 -0.000002193 -0.000001274 41 1 -0.000001806 -0.000001740 -0.000000905 42 1 0.000000131 0.000001265 0.000000471 43 1 0.000002271 0.000003799 0.000001719 44 1 0.000003433 0.000001979 0.000001271 45 1 0.000002612 0.000000023 0.000000409 46 1 -0.000004177 0.000001586 -0.000000078 47 1 -0.000004137 0.000004367 0.000000885 48 1 -0.000003449 0.000003131 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006679 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000059 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 83 DE= 2.77D-11 DEPred=-5.09D-12 R=-5.45D+00 Trust test=-5.45D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00152 0.00258 0.00272 0.00365 0.00688 Eigenvalues --- 0.00844 0.01148 0.01401 0.01591 0.01693 Eigenvalues --- 0.01832 0.01892 0.01941 0.02107 0.02125 Eigenvalues --- 0.02184 0.02194 0.02228 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02309 0.02314 0.02322 0.02348 0.02512 Eigenvalues --- 0.02621 0.02775 0.03706 0.03971 0.04689 Eigenvalues --- 0.04845 0.04989 0.05419 0.05462 0.05599 Eigenvalues --- 0.05700 0.05886 0.06004 0.06526 0.06912 Eigenvalues --- 0.07558 0.08187 0.08448 0.09590 0.12915 Eigenvalues --- 0.15004 0.15181 0.15882 0.15899 0.15984 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16020 Eigenvalues --- 0.16029 0.16081 0.16116 0.16715 0.17244 Eigenvalues --- 0.19259 0.19786 0.21219 0.22039 0.22059 Eigenvalues --- 0.22713 0.22897 0.23149 0.23807 0.23959 Eigenvalues --- 0.24472 0.24567 0.24695 0.24989 0.25017 Eigenvalues --- 0.25397 0.25623 0.25802 0.26491 0.27263 Eigenvalues --- 0.29559 0.29930 0.30517 0.31622 0.32535 Eigenvalues --- 0.33357 0.34051 0.34773 0.34966 0.35029 Eigenvalues --- 0.35086 0.35136 0.35350 0.35832 0.35943 Eigenvalues --- 0.35956 0.35993 0.36038 0.36070 0.36207 Eigenvalues --- 0.36386 0.36499 0.36592 0.36955 0.38279 Eigenvalues --- 0.39440 0.41279 0.41670 0.42447 0.42773 Eigenvalues --- 0.43105 0.43740 0.46128 0.46243 0.46668 Eigenvalues --- 0.46933 0.47323 0.47618 0.48010 0.48375 Eigenvalues --- 0.48843 0.49368 0.50387 0.52128 0.52702 Eigenvalues --- 0.53399 0.53701 0.54690 0.55625 0.60180 Eigenvalues --- 0.63557 0.67332 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.37474675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52259190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 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-0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00180 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-5.432246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902098 8.101987 6.705049 2 9 0 -1.702550 11.028500 3.033300 3 9 0 2.318792 9.176346 -0.076763 4 8 0 1.178275 8.316373 4.488211 5 7 0 1.080247 11.285371 4.982133 6 7 0 2.363826 11.070221 5.335466 7 7 0 2.163407 13.021358 4.213835 8 7 0 -0.479515 7.326005 6.511645 9 7 0 3.574679 4.013557 12.030641 10 6 0 2.969243 12.138424 4.853995 11 6 0 0.981913 12.445073 4.312222 12 6 0 0.046768 10.313264 5.239725 13 6 0 0.063702 9.133607 4.237816 14 6 0 -1.257064 8.317701 4.394706 15 6 0 -1.259726 7.087780 3.486255 16 6 0 -1.426520 7.894089 5.823188 17 6 0 -2.170249 7.374700 8.071348 18 6 0 -0.876691 7.028103 7.795295 19 6 0 2.819474 4.524427 11.314634 20 6 0 0.069470 6.386036 8.712876 21 6 0 -0.207191 6.275886 10.079591 22 6 0 0.688072 5.664633 10.935345 23 6 0 1.889307 5.153273 10.433634 24 6 0 2.179103 5.260999 9.070877 25 6 0 1.274002 5.871978 8.223284 26 6 0 0.190963 9.630619 2.810350 27 6 0 1.220293 9.175141 1.993036 28 6 0 1.315240 9.632000 0.691707 29 6 0 0.419256 10.535690 0.152280 30 6 0 -0.609692 11.000333 0.959610 31 6 0 -0.701802 10.541735 2.258292 32 1 0 4.029155 12.288292 4.975955 33 1 0 0.044360 12.819375 3.936221 34 1 0 0.998552 7.859054 5.327133 35 1 0 -2.084894 8.972578 4.124039 36 1 0 -2.727253 7.231564 8.980875 37 1 0 -1.123551 6.681836 10.483692 38 1 0 0.467870 5.586015 11.989901 39 1 0 3.106949 4.865059 8.684441 40 1 0 1.491797 5.950265 7.168714 41 1 0 1.938746 8.470436 2.379764 42 1 0 0.529052 10.867701 -0.869140 43 1 0 -1.335765 11.712420 0.596555 44 1 0 -0.907747 10.831035 5.207152 45 1 0 0.197799 9.919836 6.242131 46 1 0 -0.407953 6.452255 3.720821 47 1 0 -2.174160 6.514499 3.626862 48 1 0 -1.195247 7.385584 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846146 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648632 4.215631 4.783233 0.000000 5 N 5.381583 3.407035 5.619111 3.011398 0.000000 6 N 6.198074 4.673020 5.734196 3.115615 1.348595 7 N 7.487703 4.506746 5.763461 4.814837 2.185673 8 N 2.551169 5.225243 7.393335 2.797031 4.522040 9 N 9.328764 12.570231 13.221984 9.008065 10.429905 10 C 7.361513 5.135417 5.788728 4.236678 2.076638 11 C 6.298695 3.293730 5.633383 4.137112 1.342892 12 C 3.966451 2.905166 5.892344 2.415089 1.442021 13 C 3.993425 2.856768 4.868557 1.404578 2.493483 14 C 2.844355 3.065993 5.789478 2.437134 3.822977 15 C 3.753217 3.991308 5.464705 2.908127 5.033180 16 C 1.731540 4.205259 7.104996 2.957270 4.300238 17 C 1.712110 6.241067 9.475712 4.993819 5.949985 18 C 2.538531 6.273900 8.763296 4.101138 5.465146 19 C 8.172123 11.460024 12.314826 7.979501 9.425276 20 C 3.975686 7.546529 9.492262 4.775295 6.240480 21 C 4.688785 8.629812 10.860238 6.111189 7.261991 22 C 6.060151 9.845225 11.672956 6.988388 8.196782 23 C 6.749432 10.108644 11.262239 6.771915 8.244760 24 C 6.283866 9.207803 9.951320 5.598017 7.363312 25 C 4.971699 7.898450 8.994510 4.464863 6.312482 26 C 5.203116 2.364142 3.615168 2.348881 2.871528 27 C 6.352072 3.613875 2.343240 2.639156 3.661609 28 C 7.502477 4.066980 1.343608 4.020333 4.603978 29 C 7.739062 3.611814 2.347022 4.929683 4.932181 30 C 6.831222 2.344210 3.602363 4.780323 4.372394 31 C 5.528772 1.356124 4.054720 3.668714 3.338863 32 H 8.279926 6.181701 6.175719 4.913406 3.114795 33 H 6.213032 2.659735 5.877817 4.676268 2.126067 34 H 4.144001 4.754262 5.716676 0.972230 3.444611 35 H 2.843828 2.358541 6.089393 3.348357 4.012910 36 H 2.442866 7.130245 10.549197 6.050950 6.849842 37 H 4.411146 8.645060 11.384002 6.626908 7.504426 38 H 6.753997 10.702900 12.724809 8.014667 9.053534 39 H 7.106642 9.646486 9.796279 5.765388 7.683425 40 H 4.914389 7.286561 7.974237 3.589131 5.780473 41 H 6.502124 4.497759 2.584041 2.246687 3.928511 42 H 8.763007 4.498326 2.586834 5.969252 5.891999 43 H 7.266520 2.557343 4.498979 5.744433 5.025214 44 H 3.697138 2.323002 6.408455 3.345428 2.051627 45 H 3.623290 3.890637 6.706698 2.570732 2.056938 46 H 4.224688 4.805276 5.410864 2.565140 5.211972 47 H 3.539102 4.577220 6.402257 3.902242 5.932044 48 H 4.648279 3.725414 4.679286 3.269555 5.180952 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846353 6.685956 0.000000 9 N 9.802451 12.009772 7.607110 0.000000 10 C 1.318864 1.356005 6.148261 10.857452 0.000000 11 C 2.201574 1.318223 5.760043 11.721215 2.082555 12 C 2.439448 3.586974 3.289144 9.912063 3.467111 13 C 3.200918 4.418590 2.955132 9.963432 4.225018 14 C 4.644592 5.818653 2.463630 10.008941 5.715815 15 C 5.692939 6.888727 3.133443 10.287315 6.727846 16 C 4.969146 6.462699 1.301349 8.865832 6.186797 17 C 6.457535 8.096031 2.300788 7.744513 7.710954 18 C 5.735018 7.614996 1.376318 6.843999 7.039733 19 C 8.877245 11.092772 6.465359 1.159306 9.986753 20 C 6.213901 8.285737 2.455676 5.377984 7.509302 21 C 7.218206 9.248147 3.729229 4.819467 8.471478 22 C 7.961608 10.073566 4.867499 3.501174 9.170417 23 C 7.824754 10.033335 5.070906 2.586476 9.005053 24 C 6.909015 9.155014 4.228732 3.501992 8.105886 25 C 6.045572 8.245020 2.849338 4.821079 7.313980 26 C 3.629049 4.166223 4.411391 11.314357 4.264319 27 C 4.008844 4.540351 5.169766 11.529900 4.474926 28 C 4.973179 4.961100 6.512330 12.854703 5.132498 29 C 5.561698 5.071176 7.179930 13.913676 5.583665 30 C 5.291012 4.729122 6.659034 13.743789 5.410200 31 C 4.375657 4.264047 5.336792 12.506167 4.771128 32 H 2.094341 2.144582 6.878280 10.883307 1.077380 33 H 3.224491 2.146678 6.089693 12.470975 3.140214 34 H 3.489361 5.407930 1.967713 8.146244 4.735028 35 H 5.065448 5.869305 3.314981 10.914989 6.008304 36 H 7.344616 8.953487 3.340410 7.705257 8.576624 37 H 7.610779 9.502880 4.075155 5.620153 8.844139 38 H 8.829081 10.891573 5.825495 3.482318 10.005602 39 H 7.090269 9.348894 4.862101 3.484376 8.221504 40 H 5.507739 7.693031 2.492083 5.632722 6.770088 41 H 3.959261 4.911738 4.922414 10.755439 4.542893 42 H 6.473371 5.757255 8.248442 14.921778 6.350082 43 H 6.046210 5.200214 7.413642 14.632951 6.069627 44 H 3.282813 3.900792 3.764348 10.636265 4.106706 45 H 2.614785 4.194882 2.694319 8.932765 3.811818 46 H 5.622762 7.071638 2.925280 9.532141 6.709848 47 H 6.653364 7.842081 3.442722 10.484625 7.719391 48 H 5.883876 6.795920 4.133265 11.228492 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696277 2.529092 1.560365 0.000000 15 C 5.865813 3.896836 2.549846 1.529051 0.000000 16 C 5.366100 2.891957 2.504111 1.499575 2.477744 17 C 7.055199 4.644180 4.772866 3.903953 4.683423 18 C 6.702968 4.263332 4.239474 3.656741 4.326443 19 C 10.730659 8.837592 8.883702 8.882144 9.192070 20 C 7.543888 5.242749 5.251222 4.913005 5.438453 21 C 8.528504 6.307870 6.508938 6.131000 6.726000 22 C 9.482957 7.379779 7.568389 7.321359 7.829956 23 C 9.563755 7.549646 7.587098 7.508789 7.869232 24 C 8.699942 6.689541 6.544500 6.558754 6.808133 25 C 7.654234 5.489330 5.290274 5.200564 5.507940 26 C 3.286697 2.527579 1.516864 2.516092 3.004559 27 C 4.015956 3.635033 2.525562 3.555350 3.568931 28 C 4.597023 4.770494 3.793368 4.696417 4.573075 29 C 4.611664 5.105910 4.334036 5.072248 5.081580 30 C 3.982523 4.384334 3.832071 4.406301 4.702611 31 C 3.267448 3.082450 2.547026 3.133514 3.707962 32 H 3.122629 4.453057 5.120713 6.636833 7.565500 33 H 1.077257 2.824840 3.698137 4.708394 5.895277 34 H 4.697009 2.633758 1.919646 2.483462 3.013887 35 H 4.636695 2.754301 2.157624 1.089691 2.154097 36 H 7.920537 5.584646 5.822697 4.937013 5.689039 37 H 8.702581 6.485068 6.814082 6.306317 7.010525 38 H 10.308136 8.251611 8.534844 8.253756 8.806354 39 H 9.004927 7.135385 6.874178 7.026178 7.143492 40 H 7.113513 4.984463 4.556675 4.566850 4.735539 41 H 4.521909 3.892938 2.721754 3.781074 3.655993 42 H 5.435043 6.152904 5.413375 6.115618 6.037963 43 H 4.440111 5.042624 4.676277 5.094728 5.453755 44 H 2.641370 1.086391 2.182793 2.664383 4.134892 45 H 3.273561 1.087388 2.157178 2.845425 4.211861 46 H 6.180239 4.173875 2.771171 2.157545 1.088315 47 H 6.752942 4.686626 3.498717 2.163837 1.088398 48 H 5.817127 4.236194 2.805025 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714054 3.015631 2.496411 3.708590 1.398779 22 C 5.964572 4.392814 3.763967 2.446794 2.417118 23 C 6.305791 5.195685 4.257531 1.427171 2.791509 24 C 5.520975 4.937981 3.753351 2.446846 2.417524 25 C 4.140315 3.760868 2.478967 3.709558 1.398160 26 C 3.835229 6.192139 5.723867 10.261827 6.736608 27 C 4.828745 7.189105 6.532482 10.539388 7.366121 28 C 6.072042 8.467771 7.876917 11.882618 8.742276 29 C 6.522588 8.911174 8.508721 12.903274 9.519758 30 C 5.828409 8.133718 7.910531 12.685545 9.047991 31 C 4.499304 6.780713 6.560077 11.429117 7.715332 32 H 7.056289 8.494554 7.725645 10.095532 8.029963 33 H 5.475634 7.186671 7.019944 11.443268 8.012797 34 H 2.475535 4.219789 3.209181 7.091238 3.807391 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825105 2.719383 2.721822 4.570812 2.155594 38 H 6.851588 5.051151 4.634887 2.667019 3.396711 39 H 6.157446 5.875629 4.619386 2.667693 3.397125 40 H 3.755725 4.031668 2.676579 4.580871 2.144142 41 H 4.849161 7.104830 6.271761 9.807067 6.924393 42 H 7.579834 9.970937 9.580765 13.925785 10.588275 43 H 6.473452 8.682436 8.600897 13.557671 9.809164 44 H 3.045370 4.663022 4.600189 9.537651 5.744829 45 H 2.630129 3.928283 3.453834 7.855820 4.313791 46 H 2.745235 4.783689 4.141577 8.473417 5.015270 47 H 2.699275 4.526965 4.395799 9.380757 5.560388 48 H 3.427758 5.713902 5.375407 10.150912 6.475478 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015898 9.054927 9.002525 7.889263 6.678339 27 C 8.708372 9.621425 9.373724 8.144670 7.051933 28 C 10.085320 11.002976 10.737491 9.490122 8.418084 29 C 10.820807 11.835285 11.697766 10.510034 9.360658 30 C 10.278933 11.387238 11.410094 10.320368 9.088966 31 C 8.922714 10.050330 10.128455 9.088295 7.828893 32 H 8.952248 9.515778 9.234376 8.341098 7.700980 33 H 8.978949 10.029578 10.217110 9.383542 8.255740 34 H 5.152290 6.030251 5.847312 4.707357 3.523072 35 H 6.801949 8.063853 8.378088 7.511903 6.140009 36 H 2.910535 4.235525 5.267109 5.288058 4.293304 37 H 1.080652 2.126186 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289055 9.090363 8.710387 7.424908 6.429666 42 H 11.895441 12.901282 12.738041 11.530902 10.401172 43 H 10.988973 12.147519 12.255269 11.215581 9.954327 44 H 6.706774 7.877217 8.208325 7.448645 6.200752 45 H 5.307400 6.354006 6.568868 5.799322 4.633394 46 H 6.364383 7.339686 7.212949 6.060945 4.841268 47 H 6.750082 7.894845 8.043435 7.082335 5.781847 48 H 7.781506 8.868940 8.853010 7.736405 6.466841 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146338 5.145796 5.725033 6.274618 6.269671 33 H 3.384855 4.294091 4.722432 4.435535 3.549212 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948632 4.037527 36 H 7.235111 8.257754 9.529647 9.937900 9.111991 37 H 8.324868 9.154310 10.513522 11.134205 10.470034 38 H 10.034921 10.648252 12.030679 12.830858 12.334638 39 H 8.106694 8.179925 9.477223 10.591390 10.541728 40 H 5.850856 6.104194 7.452381 8.450256 8.274807 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261351 45 H 3.443953 4.433381 5.669103 6.124917 5.452022 46 H 3.360008 3.612552 4.717596 5.485727 5.324472 47 H 3.996336 4.612018 5.523574 5.913418 5.448349 48 H 2.664205 3.039448 3.796032 4.215354 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728709 0.000000 33 H 2.925721 4.152311 0.000000 34 H 4.416534 5.378292 5.239265 0.000000 35 H 2.802893 7.007233 4.400777 3.492135 0.000000 36 H 7.762268 9.341249 8.022094 5.255968 5.199289 37 H 9.095818 9.397760 9.050015 5.699058 6.827654 38 H 10.983238 10.334345 10.833403 7.059802 8.936285 39 H 9.382251 8.349115 9.756854 4.967984 8.038919 40 H 7.071473 7.170562 7.728438 2.697812 5.585440 41 H 3.358204 5.068139 4.992447 3.153528 4.414105 42 H 3.376697 6.959449 5.209169 6.904070 5.946095 43 H 2.129267 6.949326 3.779346 6.532674 4.528915 44 H 2.970166 5.152674 2.544655 3.532852 2.452074 45 H 4.131224 4.678896 3.707841 2.392750 3.254888 46 H 4.353066 7.437918 6.386799 2.556869 3.053972 47 H 4.501051 8.581250 6.690964 3.842506 2.509444 48 H 3.199727 7.599712 5.770409 3.655846 2.478262 36 37 38 39 40 36 H 0.000000 37 H 2.265507 0.000000 38 H 4.687311 2.449920 0.000000 39 H 6.302868 4.943188 4.290755 0.000000 40 H 4.767184 4.285361 4.942160 2.466539 0.000000 41 H 8.178082 8.845926 10.140912 7.356113 5.430016 42 H 10.993080 12.212262 13.901614 11.573598 9.471809 43 H 9.607868 11.095372 13.061173 11.490777 9.186447 44 H 5.523384 6.715973 8.683791 7.987627 5.781648 45 H 4.825294 5.497404 7.203597 6.322880 4.276738 46 H 5.801263 6.804500 8.360331 6.285798 3.968503 47 H 5.430060 6.938868 8.819457 7.495991 5.128579 48 H 6.718436 8.073485 9.858043 7.989949 5.623985 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243961 4.713559 0.000000 45 H 4.477671 7.181806 6.118635 1.767398 0.000000 46 H 3.373202 6.437537 6.187988 4.651095 4.329903 47 H 4.721964 6.817020 6.074870 4.767977 4.905318 48 H 3.317017 5.104613 4.705760 4.427637 4.775946 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389739 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4765113712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4366641796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000001 -0.000031 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 0.000004814 0.000001730 2 9 0.000002522 0.000003731 0.000001727 3 9 -0.000002201 -0.000001628 -0.000000819 4 8 -0.000001073 -0.000000780 -0.000000265 5 7 0.000004209 -0.000001432 0.000000302 6 7 0.000003786 -0.000003130 -0.000000514 7 7 0.000006187 -0.000002616 -0.000000190 8 7 -0.000001070 0.000001005 0.000000167 9 7 -0.000003331 -0.000006659 -0.000002917 10 6 0.000005219 -0.000004052 -0.000000503 11 6 0.000005583 -0.000000193 0.000001012 12 6 0.000002705 0.000000621 0.000000480 13 6 0.000000638 0.000000580 0.000000326 14 6 -0.000001001 0.000002766 0.000000958 15 6 -0.000003263 0.000002988 0.000000377 16 6 -0.000001159 0.000002546 0.000000643 17 6 -0.000000340 0.000003240 0.000001244 18 6 -0.000001069 0.000001280 0.000000180 19 6 -0.000003031 -0.000005344 -0.000002327 20 6 -0.000001502 -0.000000353 -0.000000300 21 6 -0.000000954 -0.000000296 -0.000000280 22 6 -0.000001411 -0.000001837 -0.000000862 23 6 -0.000002443 -0.000003687 -0.000001719 24 6 -0.000003123 -0.000003772 -0.000001888 25 6 -0.000002526 -0.000002098 -0.000001196 26 6 0.000000082 0.000000781 0.000000194 27 6 -0.000000920 -0.000000426 -0.000000358 28 6 -0.000000603 -0.000000463 -0.000000431 29 6 0.000000005 0.000001168 0.000000490 30 6 0.000001337 0.000002581 0.000001121 31 6 0.000001536 0.000002429 0.000001097 32 1 0.000005560 -0.000005608 -0.000001058 33 1 0.000005783 0.000000650 0.000001067 34 1 -0.000001126 -0.000001007 -0.000000584 35 1 -0.000000001 0.000004095 0.000001455 36 1 -0.000000089 0.000003876 0.000001390 37 1 -0.000000066 0.000001056 0.000000360 38 1 -0.000000938 -0.000001821 -0.000000791 39 1 -0.000003914 -0.000005142 -0.000002441 40 1 -0.000003106 -0.000002243 -0.000001259 41 1 -0.000001825 -0.000001737 -0.000000915 42 1 0.000000145 0.000001269 0.000000444 43 1 0.000002270 0.000003800 0.000001710 44 1 0.000003379 0.000001862 0.000001335 45 1 0.000002693 0.000000082 0.000000419 46 1 -0.000004228 0.000001543 -0.000000014 47 1 -0.000004166 0.000004415 0.000000818 48 1 -0.000003414 0.000003148 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006659 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000079 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 84 DE= 6.78D-11 DEPred=-5.43D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00201 0.00231 0.00266 0.00286 0.00668 Eigenvalues --- 0.00835 0.01150 0.01416 0.01599 0.01693 Eigenvalues --- 0.01837 0.01899 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02293 Eigenvalues --- 0.02307 0.02314 0.02325 0.02352 0.02522 Eigenvalues --- 0.02634 0.02777 0.03702 0.03975 0.04694 Eigenvalues --- 0.04771 0.05002 0.05413 0.05458 0.05598 Eigenvalues --- 0.05699 0.05913 0.05987 0.06530 0.06927 Eigenvalues --- 0.07578 0.08267 0.08409 0.09588 0.12940 Eigenvalues --- 0.14999 0.15102 0.15868 0.15904 0.15982 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16020 Eigenvalues --- 0.16026 0.16080 0.16104 0.16692 0.17237 Eigenvalues --- 0.19269 0.19830 0.21089 0.22041 0.22070 Eigenvalues --- 0.22757 0.22895 0.23157 0.23804 0.23969 Eigenvalues --- 0.24468 0.24582 0.24691 0.24992 0.25016 Eigenvalues --- 0.25394 0.25619 0.25793 0.26544 0.27176 Eigenvalues --- 0.29531 0.29909 0.30512 0.31627 0.32476 Eigenvalues --- 0.33363 0.34048 0.34787 0.34964 0.35029 Eigenvalues --- 0.35066 0.35127 0.35354 0.35834 0.35942 Eigenvalues --- 0.35955 0.35993 0.36037 0.36066 0.36202 Eigenvalues --- 0.36385 0.36499 0.36598 0.36959 0.38392 Eigenvalues --- 0.39468 0.41202 0.41573 0.42383 0.42785 Eigenvalues --- 0.43099 0.43724 0.46135 0.46241 0.46610 Eigenvalues --- 0.46938 0.47322 0.47615 0.48007 0.48364 Eigenvalues --- 0.48843 0.49328 0.50286 0.52210 0.52726 Eigenvalues --- 0.53398 0.53687 0.54682 0.55639 0.60195 Eigenvalues --- 0.63544 0.67554 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.25249432D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52337 0.47663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 0.00000 1.91803 A34 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 -0.00000 0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15020 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 -0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 -0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A82 2.05745 -0.00000 -0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D2 3.13315 0.00000 0.00001 0.00000 0.00001 3.13316 D3 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12020 0.00000 0.00000 -0.00000 0.00000 -3.12019 D5 1.23635 -0.00000 0.00001 0.00000 0.00002 1.23637 D6 -0.85904 0.00000 0.00001 0.00001 0.00002 -0.85902 D7 -2.94174 0.00000 0.00001 0.00001 0.00002 -2.94172 D8 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 -0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13762 -0.00000 -0.00000 -0.00000 -0.00001 -3.13763 D12 -3.07224 0.00000 -0.00000 -0.00000 -0.00000 -3.07224 D13 0.08154 -0.00000 -0.00000 -0.00000 -0.00001 0.08153 D14 -1.35374 -0.00000 -0.00001 -0.00000 -0.00001 -1.35375 D15 2.79101 -0.00000 -0.00001 -0.00001 -0.00001 2.79099 D16 0.74364 -0.00000 -0.00001 -0.00001 -0.00001 0.74363 D17 1.70189 -0.00000 -0.00001 -0.00000 -0.00001 1.70188 D18 -0.43655 -0.00000 -0.00001 -0.00000 -0.00001 -0.43656 D19 -2.48392 0.00000 -0.00001 -0.00000 -0.00001 -2.48393 D20 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13060 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 -0.00000 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-0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.286152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902078 8.102034 6.705065 2 9 0 -1.702560 11.028482 3.033283 3 9 0 2.318816 9.176350 -0.076749 4 8 0 1.178282 8.316392 4.488226 5 7 0 1.080224 11.285389 4.982135 6 7 0 2.363799 11.070258 5.335491 7 7 0 2.163376 13.021379 4.213834 8 7 0 -0.479515 7.325998 6.511643 9 7 0 3.574665 4.013497 12.030614 10 6 0 2.969212 12.138462 4.854018 11 6 0 0.981887 12.445083 4.312210 12 6 0 0.046752 10.313274 5.239723 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257057 8.317697 4.394705 15 6 0 -1.259703 7.087770 3.486261 16 6 0 -1.426516 7.894093 5.823190 17 6 0 -2.170230 7.374746 8.071364 18 6 0 -0.876682 7.028118 7.795300 19 6 0 2.819464 4.524380 11.314613 20 6 0 0.069475 6.386038 8.712875 21 6 0 -0.207164 6.275922 10.079598 22 6 0 0.688094 5.664654 10.935346 23 6 0 1.889302 5.153243 10.433621 24 6 0 2.179076 5.260936 9.070856 25 6 0 1.273980 5.871931 8.223270 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175147 1.993045 28 6 0 1.315255 9.631998 0.691713 29 6 0 0.419263 10.535675 0.152276 30 6 0 -0.609693 11.000313 0.959598 31 6 0 -0.701804 10.541723 2.258283 32 1 0 4.029120 12.288344 4.975995 33 1 0 0.044336 12.819365 3.936186 34 1 0 0.998553 7.859064 5.327142 35 1 0 -2.084890 8.972566 4.124030 36 1 0 -2.727228 7.231630 8.980899 37 1 0 -1.123502 6.681911 10.483709 38 1 0 0.467911 5.586062 11.989907 39 1 0 3.106901 4.864955 8.684409 40 1 0 1.491757 5.950192 7.168694 41 1 0 1.938765 8.470451 2.379780 42 1 0 0.529060 10.867680 -0.869146 43 1 0 -1.335771 11.712389 0.596535 44 1 0 -0.907768 10.831034 5.207143 45 1 0 0.197781 9.919851 6.242131 46 1 0 -0.407940 6.452242 3.720851 47 1 0 -2.174144 6.514495 3.626850 48 1 0 -1.195197 7.385569 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381539 3.407039 5.619115 3.011396 0.000000 6 N 6.198028 4.673028 5.734217 3.115620 1.348595 7 N 7.487657 4.506750 5.763463 4.814832 2.185673 8 N 2.551168 5.225248 7.393332 2.797031 4.522052 9 N 9.328763 12.570247 13.221969 9.008062 10.429943 10 C 7.361466 5.135425 5.788746 4.236680 2.076638 11 C 6.298652 3.293732 5.633378 4.137106 1.342893 12 C 3.966410 2.905167 5.892345 2.415087 1.442020 13 C 3.993409 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753242 3.991306 5.464705 2.908129 5.033180 16 C 1.731539 4.205256 7.104996 2.957268 4.300233 17 C 1.712111 6.241055 9.475708 4.993807 5.949950 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172122 11.460038 12.314812 7.979498 9.425310 20 C 3.975686 7.546534 9.492253 4.775289 6.240487 21 C 4.688787 8.629808 10.860222 6.111171 7.261972 22 C 6.060152 9.845227 11.672939 6.988373 8.196777 23 C 6.749432 10.108655 11.262226 6.771911 8.244787 24 C 6.283864 9.207822 9.951315 5.598026 7.363365 25 C 4.971697 7.898467 8.994508 4.464874 6.312529 26 C 5.203104 2.364142 3.615168 2.348882 2.871530 27 C 6.352067 3.613875 2.343239 2.639158 3.661612 28 C 7.502473 4.066980 1.343607 4.020335 4.603984 29 C 7.739054 3.611813 2.347022 4.929685 4.932188 30 C 6.831210 2.344210 3.602362 4.780324 4.372401 31 C 5.528757 1.356124 4.054720 3.668715 3.338867 32 H 8.279878 6.181710 6.175748 4.913410 3.114795 33 H 6.212991 2.659726 5.877794 4.676255 2.126066 34 H 4.143987 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442866 7.130229 10.549193 6.050936 6.849800 37 H 4.411149 8.645047 11.383981 6.626881 7.504380 38 H 6.753999 10.702896 12.724787 8.014646 9.053514 39 H 7.106639 9.646513 9.796280 5.765409 7.683503 40 H 4.914384 7.286585 7.974244 3.589161 5.780547 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892007 43 H 7.266506 2.557343 4.498978 5.744434 5.025221 44 H 3.697092 2.323004 6.408458 3.345426 2.051628 45 H 3.623244 3.890638 6.706700 2.570729 2.056936 46 H 4.224698 4.805285 5.410889 2.565154 5.211983 47 H 3.539149 4.577203 6.402250 3.902251 5.932043 48 H 4.648309 3.725416 4.679270 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685968 0.000000 9 N 9.802487 12.009818 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857494 0.000000 11 C 2.201574 1.318223 5.760055 11.721259 2.082555 12 C 2.439447 3.586973 3.289157 9.912092 3.467110 13 C 3.200924 4.418589 2.955136 9.963438 4.225021 14 C 4.644596 5.818651 2.463628 10.008936 5.715818 15 C 5.692946 6.888726 3.133429 10.287286 6.727851 16 C 4.969141 6.462694 1.301349 8.865831 6.186791 17 C 6.457494 8.095995 2.300788 7.744513 7.710913 18 C 5.735005 7.614988 1.376318 6.843999 7.039720 19 C 8.877277 11.092813 6.465357 1.159306 9.986789 20 C 6.213901 8.285744 2.455675 5.377983 7.509304 21 C 7.218175 9.248126 3.729227 4.819467 8.471447 22 C 7.961590 10.073559 4.867497 3.501175 9.170400 23 C 7.824777 10.033366 5.070904 2.586476 9.005080 24 C 6.909074 9.155075 4.228731 3.501991 8.105949 25 C 6.045624 8.245072 2.849337 4.821079 7.314033 26 C 3.629062 4.166223 4.411392 11.314359 4.264329 27 C 4.008861 4.540351 5.169765 11.529893 4.474939 28 C 4.973199 4.961103 6.512329 12.854695 5.132516 29 C 5.561719 5.071184 7.179929 13.913673 5.583686 30 C 5.291029 4.729130 6.659034 13.743793 5.410218 31 C 4.375669 4.264051 5.336794 12.506174 4.771140 32 H 2.094341 2.144582 6.878291 10.883349 1.077380 33 H 3.224491 2.146679 6.089703 12.471019 3.140215 34 H 3.489375 5.407936 1.967711 8.146243 4.735039 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344564 8.953441 3.340411 7.705258 8.576571 37 H 7.610716 9.502828 4.075153 5.620154 8.844075 38 H 8.829046 10.891550 5.825493 3.482319 10.005567 39 H 7.090362 9.348986 4.862101 3.484376 8.221603 40 H 5.507828 7.693111 2.492082 5.632722 6.770177 41 H 3.959277 4.911736 4.922411 10.755427 4.542905 42 H 6.473393 5.757264 8.248440 14.921774 6.350105 43 H 6.046226 5.200224 7.413643 14.632959 6.069644 44 H 3.282812 3.900794 3.764359 10.636296 4.106707 45 H 2.614778 4.194881 2.694336 8.932800 3.811813 46 H 5.622781 7.071651 2.925250 9.532093 6.709867 47 H 6.653372 7.842077 3.442722 10.484611 7.719395 48 H 5.883872 6.795909 4.133248 11.228451 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055168 4.644152 4.772854 3.903954 4.683437 18 C 6.702962 4.263327 4.239470 3.656740 4.326440 19 C 10.730697 8.837619 8.883706 8.882139 9.192043 20 C 7.543897 5.242756 5.251221 4.913002 5.438441 21 C 8.528490 6.307858 6.508927 6.130997 6.725996 22 C 9.482956 7.379777 7.568382 7.321355 7.829945 23 C 9.563786 7.549668 7.587101 7.508785 7.869208 24 C 8.699997 6.689582 6.544515 6.558749 6.808100 25 C 7.654282 5.489368 5.290288 5.200560 5.507910 26 C 3.286692 2.527580 1.516864 2.516091 3.004559 27 C 4.015950 3.635035 2.525563 3.555351 3.568933 28 C 4.597019 4.770496 3.793369 4.696417 4.573075 29 C 4.611663 5.105913 4.334036 5.072247 5.081578 30 C 3.982524 4.384337 3.832071 4.406299 4.702608 31 C 3.267447 3.082452 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120718 6.636837 7.565509 33 H 1.077258 2.824838 3.698125 4.708384 5.895264 34 H 4.697014 2.633764 1.919646 2.483458 3.013878 35 H 4.636691 2.754299 2.157623 1.089690 2.154098 36 H 7.920497 5.584612 5.822683 4.937014 5.689057 37 H 8.702540 6.485035 6.814061 6.306314 7.010531 38 H 10.308121 8.251599 8.534832 8.253753 8.806348 39 H 9.005007 7.135443 6.874201 7.026174 7.143450 40 H 7.113584 4.984521 4.556702 4.566845 4.735497 41 H 4.521902 3.892939 2.721754 3.781076 3.655995 42 H 5.435044 6.152907 5.413376 6.115616 6.037960 43 H 4.440115 5.042627 4.676277 5.094725 5.453751 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180248 4.173881 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498717 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427170 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261829 6.736606 27 C 4.828744 7.189099 6.532477 10.539381 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522585 8.911167 8.508716 12.903271 9.519753 30 C 5.828407 8.133709 7.910527 12.685549 9.047989 31 C 4.499301 6.780703 6.560073 11.429123 7.715332 32 H 7.056284 8.494510 7.725630 10.095567 8.029962 33 H 5.475627 7.186646 7.019942 11.443308 8.012808 34 H 2.475530 4.219775 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825105 2.719387 2.721823 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157444 5.875627 4.619385 2.667692 3.397125 40 H 3.755722 4.031664 2.676577 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924386 42 H 7.579832 9.970931 9.580760 13.925781 10.588270 43 H 6.473448 8.682426 8.600894 13.557678 9.809165 44 H 3.045363 4.662993 4.600185 9.537679 5.744837 45 H 2.630123 3.928248 3.453828 7.855851 4.313801 46 H 2.745225 4.783685 4.141556 8.473370 5.015238 47 H 2.699287 4.527003 4.395816 9.380745 5.560394 48 H 3.427759 5.713917 5.375401 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015886 9.054918 9.002526 7.889273 6.678348 27 C 8.708358 9.621411 9.373718 8.144673 7.051937 28 C 10.085306 11.002962 10.737484 9.490122 8.418086 29 C 10.820796 11.835274 11.697762 10.510038 9.360662 30 C 10.278924 11.387232 11.410097 10.320377 9.088974 31 C 8.922706 10.050326 10.128460 9.088308 7.828905 32 H 8.952211 9.515755 9.234401 8.341164 7.701035 33 H 8.978942 10.029584 10.217142 9.383593 8.255783 34 H 5.152273 6.030238 5.847309 4.707366 3.523083 35 H 6.801950 8.063855 8.378089 7.511904 6.140009 36 H 2.910539 4.235529 5.267110 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289038 9.090345 8.710377 7.424906 6.429667 42 H 11.895429 12.901271 12.738037 11.530905 10.401175 43 H 10.988967 12.147516 12.255274 11.215592 9.954337 44 H 6.706766 7.877219 8.208349 7.448683 6.200786 45 H 5.307386 6.354005 6.568895 5.799372 4.633441 46 H 6.364358 7.339654 7.212905 6.060892 4.841218 47 H 6.750103 7.894856 8.043428 7.082312 5.781827 48 H 7.781496 8.868922 8.852977 7.736362 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146351 5.145816 5.725059 6.274646 6.269693 33 H 3.384836 4.294070 4.722410 4.435515 3.549195 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235099 8.257746 9.529640 9.937892 9.111980 37 H 8.324849 9.154290 10.513503 11.134187 10.470018 38 H 10.034908 10.648233 12.030660 12.830843 12.334628 39 H 8.106711 8.179935 9.477230 10.591400 10.541745 40 H 5.850876 6.104209 7.452392 8.450268 8.274822 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360026 3.612576 4.717619 5.485746 5.324487 47 H 3.996329 4.612014 5.523564 5.913401 5.448330 48 H 2.664193 3.039432 3.796017 4.215343 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378305 5.239264 0.000000 35 H 2.802890 7.007235 4.400767 3.492132 0.000000 36 H 7.762256 9.341191 8.022062 5.255954 5.199291 37 H 9.095801 9.397686 9.049985 5.699033 6.827655 38 H 10.983229 10.334300 10.833398 7.059784 8.936287 39 H 9.382272 8.349223 9.756924 4.968003 8.038919 40 H 7.071492 7.170657 7.728498 2.697843 5.585439 41 H 3.358203 5.068157 4.992426 3.153527 4.414105 42 H 3.376697 6.959481 5.209151 6.904070 5.946091 43 H 2.129267 6.949349 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532856 2.452072 45 H 4.131225 4.678890 3.707844 2.392757 3.254887 46 H 4.353081 7.437941 6.386797 2.556861 3.053972 47 H 4.501036 8.581259 6.690944 3.842508 2.509436 48 H 3.199723 7.599708 5.770389 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845903 10.140890 7.356119 5.430029 42 H 10.993072 12.212245 13.901599 11.573607 9.471818 43 H 9.607856 11.095358 13.061166 11.490796 9.186463 44 H 5.523348 6.715944 8.683784 7.987681 5.781698 45 H 4.825252 5.497365 7.203584 6.322948 4.276808 46 H 5.801262 6.804485 8.360303 6.285737 3.968441 47 H 5.430104 6.938904 8.819477 7.495954 5.128541 48 H 6.718456 8.073488 9.858030 7.989895 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373227 6.437556 6.188001 4.651098 4.329903 47 H 4.721966 6.817001 6.074847 4.767971 4.905321 48 H 3.316997 5.104602 4.705758 4.427634 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767910428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369438420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000015 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000004661 0.000001732 2 9 0.000002545 0.000003781 0.000001758 3 9 -0.000002027 -0.000001731 -0.000000971 4 8 -0.000000894 -0.000001125 -0.000000494 5 7 0.000003961 -0.000000995 0.000000279 6 7 0.000003879 -0.000003146 -0.000000511 7 7 0.000006366 -0.000002585 0.000000198 8 7 -0.000001102 0.000000960 0.000000134 9 7 -0.000003337 -0.000006666 -0.000002876 10 6 0.000005288 -0.000003856 -0.000000647 11 6 0.000005496 -0.000000766 0.000000594 12 6 0.000002722 0.000000491 0.000000578 13 6 0.000000312 0.000000735 0.000000260 14 6 -0.000000912 0.000002696 0.000000796 15 6 -0.000003324 0.000003020 0.000000597 16 6 -0.000000979 0.000002780 0.000000675 17 6 -0.000000402 0.000003290 0.000001015 18 6 -0.000001144 0.000001257 0.000000548 19 6 -0.000003116 -0.000005230 -0.000002508 20 6 -0.000001524 -0.000000409 -0.000000303 21 6 -0.000000941 -0.000000299 -0.000000307 22 6 -0.000001344 -0.000001941 -0.000000977 23 6 -0.000002416 -0.000003684 -0.000001608 24 6 -0.000003062 -0.000003769 -0.000001721 25 6 -0.000002596 -0.000002151 -0.000001170 26 6 0.000000261 0.000000888 0.000000357 27 6 -0.000000908 -0.000000541 -0.000000334 28 6 -0.000000971 -0.000000345 -0.000000193 29 6 0.000000200 0.000001205 0.000000433 30 6 0.000001362 0.000002581 0.000001140 31 6 0.000001345 0.000002393 0.000001068 32 1 0.000005565 -0.000005633 -0.000001130 33 1 0.000005813 0.000000849 0.000001245 34 1 -0.000001088 -0.000000967 -0.000000567 35 1 -0.000000052 0.000004083 0.000001458 36 1 -0.000000002 0.000003869 0.000001340 37 1 -0.000000066 0.000001022 0.000000338 38 1 -0.000000953 -0.000001826 -0.000000805 39 1 -0.000003904 -0.000005086 -0.000002443 40 1 -0.000003050 -0.000002203 -0.000001320 41 1 -0.000001792 -0.000001726 -0.000000900 42 1 0.000000142 0.000001263 0.000000471 43 1 0.000002264 0.000003803 0.000001723 44 1 0.000003411 0.000002029 0.000001244 45 1 0.000002601 -0.000000007 0.000000459 46 1 -0.000004169 0.000001571 -0.000000119 47 1 -0.000004146 0.000004339 0.000000904 48 1 -0.000003434 0.000003123 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006666 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000037 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 85 DE= -6.50D-11 DEPred=-4.29D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00260 0.00265 0.00313 0.00688 Eigenvalues --- 0.00829 0.01145 0.01402 0.01589 0.01693 Eigenvalues --- 0.01830 0.01888 0.01938 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02226 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02294 Eigenvalues --- 0.02309 0.02314 0.02322 0.02344 0.02519 Eigenvalues --- 0.02626 0.02782 0.03709 0.03974 0.04690 Eigenvalues --- 0.04830 0.04989 0.05421 0.05464 0.05595 Eigenvalues --- 0.05700 0.05899 0.06013 0.06528 0.06905 Eigenvalues --- 0.07566 0.08186 0.08446 0.09585 0.12923 Eigenvalues --- 0.15000 0.15135 0.15880 0.15901 0.15983 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16019 Eigenvalues --- 0.16028 0.16082 0.16113 0.16728 0.17241 Eigenvalues --- 0.19257 0.19793 0.21286 0.22037 0.22054 Eigenvalues --- 0.22726 0.22901 0.23150 0.23811 0.23962 Eigenvalues --- 0.24480 0.24570 0.24699 0.24992 0.25018 Eigenvalues --- 0.25405 0.25622 0.25802 0.26550 0.27225 Eigenvalues --- 0.29559 0.29942 0.30524 0.31609 0.32520 Eigenvalues --- 0.33371 0.34070 0.34772 0.34964 0.35031 Eigenvalues --- 0.35082 0.35127 0.35347 0.35833 0.35940 Eigenvalues --- 0.35955 0.35993 0.36038 0.36068 0.36205 Eigenvalues --- 0.36386 0.36496 0.36598 0.36954 0.38248 Eigenvalues --- 0.39469 0.41227 0.41800 0.42430 0.42769 Eigenvalues --- 0.43103 0.43733 0.46140 0.46242 0.46670 Eigenvalues --- 0.46927 0.47324 0.47618 0.48045 0.48366 Eigenvalues --- 0.48844 0.49362 0.50368 0.52111 0.52701 Eigenvalues --- 0.53398 0.53692 0.54684 0.55617 0.60165 Eigenvalues --- 0.63575 0.67289 1.28936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.16642886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72519 0.27481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 -0.00000 0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.884130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902085 8.102019 6.705058 2 9 0 -1.702555 11.028488 3.033292 3 9 0 2.318808 9.176352 -0.076755 4 8 0 1.178280 8.316381 4.488219 5 7 0 1.080232 11.285380 4.982135 6 7 0 2.363810 11.070243 5.335474 7 7 0 2.163381 13.021374 4.213837 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574670 4.013522 12.030626 10 6 0 2.969221 12.138449 4.854004 11 6 0 0.981891 12.445081 4.312221 12 6 0 0.046760 10.313266 5.239725 13 6 0 0.063705 9.133608 4.237818 14 6 0 -1.257059 8.317696 4.394704 15 6 0 -1.259710 7.087772 3.486257 16 6 0 -1.426518 7.894090 5.823188 17 6 0 -2.170237 7.374731 8.071357 18 6 0 -0.876686 7.028112 7.795298 19 6 0 2.819466 4.524399 11.314622 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207172 6.275914 10.079596 22 6 0 0.688088 5.664652 10.935347 23 6 0 1.889303 5.153255 10.433626 24 6 0 2.179083 5.260954 9.070864 25 6 0 1.273985 5.871944 8.223275 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220302 9.175145 1.993041 28 6 0 1.315251 9.632001 0.691710 29 6 0 0.419262 10.535684 0.152279 30 6 0 -0.609691 11.000323 0.959605 31 6 0 -0.701802 10.541728 2.258288 32 1 0 4.029131 12.288326 4.975970 33 1 0 0.044337 12.819370 3.936211 34 1 0 0.998553 7.859056 5.327137 35 1 0 -2.084890 8.972569 4.124031 36 1 0 -2.727236 7.231609 8.980890 37 1 0 -1.123516 6.681893 10.483703 38 1 0 0.467899 5.586055 11.989906 39 1 0 3.106914 4.864985 8.684420 40 1 0 1.491767 5.950210 7.168700 41 1 0 1.938759 8.470445 2.379772 42 1 0 0.529058 10.867692 -0.869141 43 1 0 -1.335767 11.712404 0.596546 44 1 0 -0.907759 10.831029 5.207151 45 1 0 0.197793 9.919841 6.242131 46 1 0 -0.407947 6.452242 3.720843 47 1 0 -2.174152 6.514498 3.626847 48 1 0 -1.195207 7.385572 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846129 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648624 4.215631 4.783235 0.000000 5 N 5.381552 3.407034 5.619113 3.011398 0.000000 6 N 6.198045 4.673019 5.734202 3.115618 1.348595 7 N 7.487669 4.506743 5.763465 4.814838 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522048 9 N 9.328763 12.570237 13.221977 9.008062 10.429927 10 C 7.361481 5.135416 5.788734 4.236682 2.076638 11 C 6.298661 3.293728 5.633386 4.137113 1.342893 12 C 3.966422 2.905166 5.892345 2.415087 1.442020 13 C 3.993414 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753235 3.991307 5.464706 2.908128 5.033179 16 C 1.731539 4.205255 7.104997 2.957269 4.300234 17 C 1.712111 6.241055 9.475711 4.993811 5.949960 18 C 2.538531 6.273896 8.763294 4.101133 5.465139 19 C 8.172123 11.460029 12.314820 7.979498 9.425296 20 C 3.975686 7.546529 9.492258 4.775291 6.240483 21 C 4.688786 8.629804 10.860229 6.111176 7.261974 22 C 6.060152 9.845221 11.672946 6.988377 8.196774 23 C 6.749432 10.108648 11.262233 6.771912 8.244776 24 C 6.283864 9.207814 9.951321 5.598024 7.363348 25 C 4.971698 7.898460 8.994513 4.464871 6.312514 26 C 5.203107 2.364142 3.615168 2.348882 2.871528 27 C 6.352069 3.613875 2.343239 2.639158 3.661611 28 C 7.502474 4.066980 1.343608 4.020335 4.603980 29 C 7.739056 3.611813 2.347022 4.929685 4.932183 30 C 6.831213 2.344210 3.602362 4.780324 4.372395 31 C 5.528760 1.356124 4.054720 3.668715 3.338862 32 H 8.279896 6.181700 6.175728 4.913410 3.114795 33 H 6.212996 2.659727 5.877813 4.676264 2.126067 34 H 4.143992 4.754262 5.716676 0.972230 3.444619 35 H 2.843829 2.358537 6.089391 3.348357 4.012908 36 H 2.442866 7.130230 10.549195 6.050940 6.849811 37 H 4.411147 8.645045 11.383988 6.626888 7.504389 38 H 6.753998 10.702892 12.724795 8.014651 9.053514 39 H 7.106640 9.646503 9.796284 5.765403 7.683478 40 H 4.914385 7.286577 7.974247 3.589153 5.780526 41 H 6.502123 4.497759 2.584041 2.246689 3.928513 42 H 8.763001 4.498326 2.586835 5.969254 5.892002 43 H 7.266508 2.557343 4.498979 5.744434 5.025215 44 H 3.697101 2.323005 6.408459 3.345426 2.051628 45 H 3.623261 3.890638 6.706698 2.570729 2.056937 46 H 4.224692 4.805286 5.410889 2.565151 5.211983 47 H 3.539137 4.577206 6.402251 3.902249 5.932043 48 H 4.648302 3.725418 4.679272 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802476 12.009801 7.607108 0.000000 10 C 1.318864 1.356005 6.148271 10.857482 0.000000 11 C 2.201574 1.318223 5.760050 11.721240 2.082555 12 C 2.439447 3.586974 3.289151 9.912077 3.467110 13 C 3.200920 4.418590 2.955134 9.963434 4.225019 14 C 4.644594 5.818652 2.463629 10.008937 5.715816 15 C 5.692941 6.888727 3.133434 10.287297 6.727848 16 C 4.969145 6.462695 1.301350 8.865831 6.186795 17 C 6.457511 8.096004 2.300788 7.744513 7.710928 18 C 5.735012 7.614989 1.376318 6.843999 7.039727 19 C 8.877268 11.092799 6.465358 1.159306 9.986779 20 C 6.213904 8.285741 2.455676 5.377983 7.509306 21 C 7.218187 9.248128 3.729228 4.819467 8.471458 22 C 7.961597 10.073557 4.867497 3.501174 9.170406 23 C 7.824772 10.033355 5.070905 2.586476 9.005073 24 C 6.909058 9.155057 4.228731 3.501991 8.105933 25 C 6.045612 8.245058 2.849338 4.821079 7.314021 26 C 3.629052 4.166223 4.411391 11.314357 4.264321 27 C 4.008848 4.540353 5.169766 11.529896 4.474930 28 C 4.973184 4.961103 6.512330 12.854699 5.132503 29 C 5.561703 5.071179 7.179929 13.913674 5.583670 30 C 5.291014 4.729123 6.659033 13.743790 5.410203 31 C 4.375658 4.264046 5.336792 12.506169 4.771129 32 H 2.094341 2.144582 6.878291 10.883340 1.077380 33 H 3.224491 2.146678 6.089697 12.470997 3.140215 34 H 3.489372 5.407938 1.967712 8.146243 4.735039 35 H 5.065448 5.869301 3.314982 10.914989 6.008303 36 H 7.344584 8.953452 3.340411 7.705258 8.576590 37 H 7.610737 9.502838 4.075154 5.620154 8.844095 38 H 8.829057 10.891551 5.825494 3.482318 10.005577 39 H 7.090336 9.348960 4.862101 3.484376 8.221577 40 H 5.507805 7.693091 2.492082 5.632722 6.770155 41 H 3.959266 4.911741 4.922414 10.755433 4.542899 42 H 6.473376 5.757258 8.248442 14.921776 6.350088 43 H 6.046212 5.200214 7.413641 14.632954 6.069628 44 H 3.282812 3.900793 3.764351 10.636277 4.106707 45 H 2.614782 4.194881 2.694328 8.932781 3.811815 46 H 5.622776 7.071653 2.925257 9.532108 6.709864 47 H 6.653369 7.842078 3.442727 10.484623 7.719393 48 H 5.883866 6.795911 4.133253 11.228463 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504110 1.499575 2.477744 17 C 7.055173 4.644158 4.772857 3.903954 4.683433 18 C 6.702961 4.263326 4.239470 3.656740 4.326442 19 C 10.730680 8.837605 8.883703 8.882141 9.192054 20 C 7.543890 5.242749 5.251221 4.913003 5.438446 21 C 8.528488 6.307856 6.508929 6.130997 6.725999 22 C 9.482950 7.379772 7.568382 7.321356 7.829950 23 C 9.563772 7.549656 7.587099 7.508786 7.869217 24 C 8.699978 6.689565 6.544509 6.558751 6.808112 25 C 7.654266 5.489353 5.290283 5.200562 5.507920 26 C 3.286697 2.527580 1.516864 2.516091 3.004560 27 C 4.015957 3.635034 2.525562 3.555351 3.568933 28 C 4.597025 4.770495 3.793368 4.696417 4.573076 29 C 4.611666 5.105911 4.334036 5.072247 5.081580 30 C 3.982524 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077258 2.824838 3.698133 4.708388 5.895271 34 H 4.697016 2.633761 1.919646 2.483459 3.013880 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920504 5.584620 5.822687 4.937014 5.689052 37 H 8.702544 6.485039 6.814065 6.306314 7.010530 38 H 10.308117 8.251596 8.534833 8.253753 8.806352 39 H 9.004982 7.135422 6.874194 7.026176 7.143465 40 H 7.113565 4.984502 4.556694 4.566847 4.735511 41 H 4.521911 3.892939 2.721754 3.781075 3.655995 42 H 5.435046 6.152905 5.413376 6.115616 6.037962 43 H 4.440112 5.042625 4.676277 5.094726 5.453754 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180251 4.173880 2.771181 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015633 2.496411 3.708589 1.398779 22 C 5.964572 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427170 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478967 3.709557 1.398160 26 C 3.835227 6.192132 5.723863 10.261827 6.736606 27 C 4.828745 7.189101 6.532479 10.539384 7.366119 28 C 6.072042 8.467767 7.876914 11.882614 8.742273 29 C 6.522586 8.911169 8.508718 12.903272 9.519755 30 C 5.828407 8.133710 7.910527 12.685546 9.047989 31 C 4.499301 6.780704 6.560073 11.429119 7.715331 32 H 7.056288 8.494528 7.725639 10.095561 8.029967 33 H 5.475627 7.186645 7.019937 11.443288 8.012798 34 H 2.475532 4.219780 3.209175 7.091236 3.807387 35 H 2.117476 4.259314 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825105 2.719386 2.721822 4.570812 2.155594 38 H 6.851588 5.051153 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755724 4.031665 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924390 42 H 7.579832 9.970932 9.580762 13.925783 10.588272 43 H 6.473448 8.682427 8.600893 13.557673 9.809163 44 H 3.045361 4.662995 4.600179 9.537662 5.744827 45 H 2.630127 3.928259 3.453828 7.855834 4.313793 46 H 2.745226 4.783684 4.141560 8.473385 5.015247 47 H 2.699285 4.526996 4.395816 9.380757 5.560399 48 H 3.427759 5.713913 5.375403 10.150885 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015888 9.054919 9.002525 7.889270 6.678346 27 C 8.708363 9.621416 9.373721 8.144674 7.051938 28 C 10.085310 11.002967 10.737487 9.490125 8.418087 29 C 10.820798 11.835277 11.697764 10.510038 9.360662 30 C 10.278924 11.387231 11.410095 10.320374 9.088972 31 C 8.922706 10.050324 10.128456 9.088303 7.828901 32 H 8.952226 9.515766 9.234399 8.341150 7.701025 33 H 8.978934 10.029572 10.217125 9.383574 8.255767 34 H 5.152278 6.030241 5.847309 4.707363 3.523080 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910538 4.235528 5.267109 5.288057 4.293303 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289045 9.090352 8.710382 7.424910 6.429669 42 H 11.895432 12.901274 12.738039 11.530906 10.401176 43 H 10.988966 12.147513 12.255270 11.215588 9.954334 44 H 6.706759 7.877208 8.208333 7.448665 6.200770 45 H 5.307385 6.353998 6.568880 5.799350 4.633421 46 H 6.364365 7.339663 7.212918 6.060909 4.841233 47 H 6.750104 7.894861 8.043438 7.082326 5.781840 48 H 7.781499 8.868928 8.852987 7.736374 6.466814 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145803 5.725041 6.274624 6.269674 33 H 3.384849 4.294086 4.722428 4.435530 3.549207 34 H 3.181955 3.591303 4.973009 5.854833 5.615100 35 H 2.708931 3.937823 4.876129 4.948628 4.037523 36 H 7.235102 8.257749 9.529642 9.937894 9.111982 37 H 8.324853 9.154296 10.513508 11.134190 10.470019 38 H 10.034910 10.648239 12.030666 12.830846 12.334628 39 H 8.106707 8.179935 9.477232 10.591399 10.541741 40 H 5.850871 6.104207 7.452392 8.450267 8.274819 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124917 5.452023 46 H 3.360025 3.612575 4.717619 5.485748 5.324488 47 H 3.996330 4.612014 5.523566 5.913404 5.448333 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925714 4.152312 0.000000 34 H 4.416534 5.378304 5.239267 0.000000 35 H 2.802890 7.007232 4.400769 3.492133 0.000000 36 H 7.762258 9.341213 8.022062 5.255959 5.199291 37 H 9.095802 9.397712 9.049981 5.699040 6.827654 38 H 10.983228 10.334317 10.833387 7.059789 8.936285 39 H 9.382265 8.349197 9.756901 4.967997 8.038919 40 H 7.071487 7.170635 7.728481 2.697834 5.585440 41 H 3.358203 5.068147 4.992443 3.153529 4.414104 42 H 3.376697 6.959457 5.209166 6.904070 5.946091 43 H 2.129267 6.949329 3.779341 6.532674 4.528910 44 H 2.970169 5.152674 2.544657 3.532853 2.452072 45 H 4.131225 4.678893 3.707842 2.392753 3.254890 46 H 4.353081 7.437936 6.386805 2.556863 3.053972 47 H 4.501039 8.581255 6.690950 3.842509 2.509436 48 H 3.199726 7.599701 5.770399 3.655825 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265514 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302866 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845911 10.140898 7.356121 5.430029 42 H 10.993074 12.212248 13.901602 11.573607 9.471818 43 H 9.607857 11.095357 13.061164 11.490790 9.186459 44 H 5.523353 6.715943 8.683776 7.987659 5.781678 45 H 4.825265 5.497371 7.203581 6.322921 4.276783 46 H 5.801260 6.804488 8.360311 6.285756 3.968460 47 H 5.430095 6.938900 8.819479 7.495972 5.128558 48 H 6.718451 8.073488 9.858034 7.989910 5.623948 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477670 7.181807 6.118637 1.767397 0.000000 46 H 3.373224 6.437557 6.188003 4.651097 4.329903 47 H 4.721965 6.817005 6.074852 4.767971 4.905323 48 H 3.316997 5.104606 4.705762 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768929828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370457813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000009 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2365 2169. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004758 0.000001647 2 9 0.000002564 0.000003743 0.000001732 3 9 -0.000002050 -0.000001715 -0.000000939 4 8 -0.000000863 -0.000001059 -0.000000517 5 7 0.000004004 -0.000001007 0.000000261 6 7 0.000003926 -0.000003133 -0.000000450 7 7 0.000006218 -0.000002503 0.000000032 8 7 -0.000001411 0.000001034 0.000000109 9 7 -0.000003391 -0.000006667 -0.000002932 10 6 0.000005299 -0.000004008 -0.000000518 11 6 0.000005446 -0.000000702 0.000000586 12 6 0.000002637 0.000000468 0.000000609 13 6 0.000000240 0.000000812 0.000000296 14 6 -0.000000944 0.000002718 0.000000866 15 6 -0.000003317 0.000002956 0.000000504 16 6 -0.000000645 0.000002590 0.000000930 17 6 -0.000000317 0.000003278 0.000001158 18 6 -0.000000941 0.000001320 0.000000135 19 6 -0.000002874 -0.000005360 -0.000002275 20 6 -0.000001515 -0.000000382 -0.000000444 21 6 -0.000000929 -0.000000291 -0.000000207 22 6 -0.000001414 -0.000001898 -0.000000852 23 6 -0.000002556 -0.000003615 -0.000001727 24 6 -0.000003099 -0.000003747 -0.000001912 25 6 -0.000002571 -0.000002165 -0.000001192 26 6 0.000000222 0.000000883 0.000000341 27 6 -0.000000952 -0.000000492 -0.000000288 28 6 -0.000000890 -0.000000345 -0.000000304 29 6 0.000000164 0.000001180 0.000000450 30 6 0.000001338 0.000002574 0.000001174 31 6 0.000001424 0.000002360 0.000001099 32 1 0.000005607 -0.000005617 -0.000001102 33 1 0.000005873 0.000000811 0.000001227 34 1 -0.000001098 -0.000001019 -0.000000525 35 1 -0.000000027 0.000004075 0.000001452 36 1 -0.000000089 0.000003875 0.000001426 37 1 -0.000000096 0.000001048 0.000000360 38 1 -0.000000940 -0.000001813 -0.000000806 39 1 -0.000003906 -0.000005129 -0.000002438 40 1 -0.000003075 -0.000002234 -0.000001254 41 1 -0.000001774 -0.000001739 -0.000000898 42 1 0.000000141 0.000001261 0.000000467 43 1 0.000002257 0.000003802 0.000001706 44 1 0.000003490 0.000001984 0.000001275 45 1 0.000002607 0.000000042 0.000000378 46 1 -0.000004207 0.000001590 -0.000000104 47 1 -0.000004132 0.000004364 0.000000887 48 1 -0.000003439 0.000003116 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006667 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 86 DE= 2.64D-11 DEPred=-6.88D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00229 0.00259 0.00288 0.00673 Eigenvalues --- 0.00834 0.01152 0.01413 0.01592 0.01693 Eigenvalues --- 0.01835 0.01898 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02293 Eigenvalues --- 0.02308 0.02314 0.02325 0.02347 0.02519 Eigenvalues --- 0.02634 0.02778 0.03700 0.03979 0.04688 Eigenvalues --- 0.04775 0.05002 0.05411 0.05460 0.05598 Eigenvalues --- 0.05699 0.05898 0.05984 0.06528 0.06919 Eigenvalues --- 0.07558 0.08243 0.08396 0.09596 0.12930 Eigenvalues --- 0.14985 0.15085 0.15861 0.15901 0.15981 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16027 0.16079 0.16102 0.16687 0.17240 Eigenvalues --- 0.19264 0.19805 0.21306 0.22041 0.22057 Eigenvalues --- 0.22750 0.22892 0.23153 0.23814 0.23963 Eigenvalues --- 0.24464 0.24588 0.24696 0.24994 0.25019 Eigenvalues --- 0.25396 0.25613 0.25788 0.26621 0.27143 Eigenvalues --- 0.29519 0.29911 0.30507 0.31605 0.32470 Eigenvalues --- 0.33358 0.34054 0.34781 0.34961 0.35030 Eigenvalues --- 0.35065 0.35126 0.35350 0.35834 0.35941 Eigenvalues --- 0.35955 0.35993 0.36038 0.36062 0.36204 Eigenvalues --- 0.36385 0.36499 0.36598 0.36963 0.38341 Eigenvalues --- 0.39450 0.41228 0.41804 0.42419 0.42782 Eigenvalues --- 0.43098 0.43720 0.46151 0.46239 0.46575 Eigenvalues --- 0.46948 0.47320 0.47614 0.48020 0.48369 Eigenvalues --- 0.48843 0.49328 0.50317 0.52173 0.52733 Eigenvalues --- 0.53391 0.53674 0.54672 0.55649 0.60196 Eigenvalues --- 0.63546 0.67534 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.97554004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07465437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 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D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.919002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902066 8.102061 6.705073 2 9 0 -1.702571 11.028467 3.033270 3 9 0 2.318838 9.176363 -0.076735 4 8 0 1.178286 8.316405 4.488236 5 7 0 1.080204 11.285401 4.982139 6 7 0 2.363777 11.070282 5.335510 7 7 0 2.163352 13.021394 4.213837 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574657 4.013459 12.030598 10 6 0 2.969188 12.138488 4.854037 11 6 0 0.981866 12.445090 4.312204 12 6 0 0.046737 10.313280 5.239721 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257053 8.317690 4.394703 15 6 0 -1.259683 7.087760 3.486265 16 6 0 -1.426512 7.894093 5.823189 17 6 0 -2.170218 7.374773 8.071372 18 6 0 -0.876677 7.028124 7.795301 19 6 0 2.819457 4.524351 11.314600 20 6 0 0.069478 6.386037 8.712873 21 6 0 -0.207134 6.275970 10.079605 22 6 0 0.688122 5.664692 10.935350 23 6 0 1.889299 5.153223 10.433611 24 6 0 2.179046 5.260867 9.070837 25 6 0 1.273953 5.871872 8.223254 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220317 9.175155 1.993053 28 6 0 1.315270 9.632004 0.691720 29 6 0 0.419273 10.535671 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029093 12.288378 4.976024 33 1 0 0.044316 12.819363 3.936167 34 1 0 0.998556 7.859073 5.327149 35 1 0 -2.084890 8.972551 4.124021 36 1 0 -2.727210 7.231667 8.980912 37 1 0 -1.123447 6.682008 10.483725 38 1 0 0.467960 5.586140 11.989918 39 1 0 3.106847 4.864842 8.684380 40 1 0 1.491707 5.950096 7.168671 41 1 0 1.938780 8.470467 2.379794 42 1 0 0.529073 10.867675 -0.869146 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907786 10.831035 5.207133 45 1 0 0.197761 9.919862 6.242131 46 1 0 -0.407916 6.452240 3.720862 47 1 0 -2.174120 6.514478 3.626850 48 1 0 -1.195173 7.385554 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381508 3.407043 5.619115 3.011395 0.000000 6 N 6.197995 4.673034 5.734226 3.115622 1.348595 7 N 7.487627 4.506757 5.763458 4.814828 2.185673 8 N 2.551168 5.225252 7.393330 2.797032 4.522061 9 N 9.328763 12.570258 13.221957 9.008061 10.429967 10 C 7.361433 5.135433 5.788751 4.236679 2.076638 11 C 6.298623 3.293736 5.633370 4.137101 1.342893 12 C 3.966382 2.905167 5.892345 2.415087 1.442020 13 C 3.993398 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822978 15 C 3.753259 3.991306 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300228 17 C 1.712111 6.241046 9.475706 4.993798 5.949926 18 C 2.538531 6.273897 8.763287 4.101124 5.465132 19 C 8.172122 11.460048 12.314801 7.979496 9.425331 20 C 3.975685 7.546537 9.492247 4.775285 6.240491 21 C 4.688788 8.629797 10.860205 6.111151 7.261942 22 C 6.060153 9.845220 11.672920 6.988356 8.196756 23 C 6.749431 10.108663 11.262217 6.771909 8.244804 24 C 6.283862 9.207843 9.951317 5.598041 7.363417 25 C 4.971695 7.898487 8.994513 4.464891 6.312580 26 C 5.203096 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020335 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831203 2.344210 3.602362 4.780324 4.372404 31 C 5.528748 1.356124 4.054720 3.668714 3.338870 32 H 8.279844 6.181719 6.175757 4.913411 3.114795 33 H 6.212966 2.659727 5.877778 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358537 6.089393 3.348357 4.012912 36 H 2.442868 7.130219 10.549190 6.050925 6.849770 37 H 4.411150 8.645020 11.383955 6.626848 7.504316 38 H 6.754001 10.702882 12.724762 8.014621 9.053474 39 H 7.106636 9.646545 9.796290 5.765437 7.683583 40 H 4.914379 7.286618 7.974261 3.589204 5.780634 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586834 5.969254 5.892009 43 H 7.266498 2.557342 4.498979 5.744433 5.025225 44 H 3.697063 2.323003 6.408455 3.345426 2.051628 45 H 3.623209 3.890638 6.706700 2.570730 2.056936 46 H 4.224714 4.805286 5.410894 2.565153 5.211983 47 H 3.539178 4.577204 6.402253 3.902250 5.932043 48 H 4.648324 3.725418 4.679273 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685976 0.000000 9 N 9.802508 12.009846 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857518 0.000000 11 C 2.201574 1.318223 5.760064 11.721286 2.082555 12 C 2.439447 3.586973 3.289168 9.912112 3.467110 13 C 3.200927 4.418587 2.955139 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008932 5.715819 15 C 5.692948 6.888726 3.133417 10.287263 6.727852 16 C 4.969135 6.462690 1.301350 8.865830 6.186786 17 C 6.457463 8.095970 2.300788 7.744513 7.710882 18 C 5.734993 7.614981 1.376318 6.843998 7.039710 19 C 8.877295 11.092837 6.465356 1.159305 9.986809 20 C 6.213899 8.285747 2.455675 5.377982 7.509303 21 C 7.218133 9.248090 3.729224 4.819468 8.471404 22 C 7.961559 10.073534 4.867494 3.501175 9.170368 23 C 7.824791 10.033384 5.070903 2.586476 9.005094 24 C 6.909131 9.155133 4.228731 3.501991 8.106009 25 C 6.045680 8.245127 2.849339 4.821079 7.314090 26 C 3.629069 4.166223 4.411393 11.314360 4.264334 27 C 4.008869 4.540347 5.169764 11.529888 4.474944 28 C 4.973208 4.961101 6.512327 12.854689 5.132523 29 C 5.561729 5.071184 7.179929 13.913670 5.583694 30 C 5.291038 4.729134 6.659035 13.743796 5.410227 31 C 4.375678 4.264055 5.336796 12.506179 4.771148 32 H 2.094341 2.144582 6.878296 10.883372 1.077380 33 H 3.224491 2.146679 6.089713 12.471048 3.140215 34 H 3.489378 5.407936 1.967711 8.146242 4.735041 35 H 5.065453 5.869306 3.314984 10.914990 6.008309 36 H 7.344526 8.953409 3.340411 7.705256 8.576534 37 H 7.610637 9.502755 4.075148 5.620155 8.843993 38 H 8.828991 10.891501 5.825490 3.482319 10.005509 39 H 7.090456 9.349079 4.862102 3.484375 8.221703 40 H 5.507929 7.693205 2.492085 5.632723 6.770278 41 H 3.959283 4.911729 4.922409 10.755418 4.542906 42 H 6.473403 5.757264 8.248440 14.921770 6.350114 43 H 6.046236 5.200230 7.413644 14.632964 6.069654 44 H 3.282811 3.900795 3.764372 10.636320 4.106706 45 H 2.614776 4.194881 2.694348 8.932825 3.811812 46 H 5.622783 7.071650 2.925235 9.532064 6.709868 47 H 6.653374 7.842077 3.442709 10.484584 7.719397 48 H 5.883876 6.795910 4.133237 11.228428 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055146 4.644132 4.772845 3.903954 4.683446 18 C 6.702959 4.263324 4.239467 3.656738 4.326436 19 C 10.730722 8.837637 8.883710 8.882136 9.192023 20 C 7.543903 5.242762 5.251221 4.913000 5.438430 21 C 8.528462 6.307836 6.508912 6.130992 6.725994 22 C 9.482939 7.379765 7.568370 7.321350 7.829938 23 C 9.563806 7.549683 7.587104 7.508781 7.869189 24 C 8.700050 6.689624 6.544532 6.558748 6.808071 25 C 7.654333 5.489411 5.290308 5.200560 5.507882 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015943 3.635034 2.525562 3.555352 3.568935 28 C 4.597012 4.770495 3.793368 4.696419 4.573078 29 C 4.611659 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565511 33 H 1.077258 2.824838 3.698120 4.708383 5.895261 34 H 4.697014 2.633768 1.919648 2.483457 3.013872 35 H 4.636694 2.754301 2.157624 1.089690 2.154098 36 H 7.920471 5.584589 5.822673 4.937015 5.689068 37 H 8.702478 6.484986 6.814031 6.306306 7.010538 38 H 10.308084 8.251573 8.534813 8.253747 8.806346 39 H 9.005089 7.135505 6.874231 7.026174 7.143413 40 H 7.113669 4.984592 4.556740 4.566846 4.735456 41 H 4.521894 3.892938 2.721754 3.781077 3.655998 42 H 5.435039 6.152906 5.413376 6.115617 6.037963 43 H 4.440116 5.042626 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664382 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532473 10.539376 7.366111 28 C 6.072041 8.467761 7.876908 11.882604 8.742266 29 C 6.522585 8.911163 8.508714 12.903268 9.519751 30 C 5.828406 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429127 7.715333 32 H 7.056278 8.494477 7.725617 10.095586 8.029958 33 H 5.475625 7.186629 7.019942 11.443334 8.012817 34 H 2.475528 4.219767 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031658 2.676575 4.580873 2.144141 41 H 4.849161 7.104820 6.271751 9.807047 6.924380 42 H 7.579831 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682421 8.600892 13.557683 9.809165 44 H 3.045362 4.662976 4.600186 9.537702 5.744847 45 H 2.630117 3.928221 3.453824 7.855874 4.313808 46 H 2.745224 4.783693 4.141550 8.473343 5.015223 47 H 2.699289 4.527019 4.395814 9.380720 5.560383 48 H 3.427760 5.713924 5.375397 10.150852 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678363 27 C 8.708341 9.621395 9.373713 8.144681 7.051947 28 C 10.085289 11.002946 10.737478 9.490129 8.418094 29 C 10.820781 11.835261 11.697759 10.510047 9.360672 30 C 10.278911 11.387221 11.410098 10.320391 9.088988 31 C 8.922693 10.050315 10.128463 9.088324 7.828921 32 H 8.952161 9.515716 9.234414 8.341227 7.701093 33 H 8.978922 10.029574 10.217164 9.383643 8.255831 34 H 5.152255 6.030223 5.847307 4.707380 3.523100 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910544 4.235532 5.267107 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710368 7.424911 6.429674 42 H 11.895415 12.901257 12.738033 11.530913 10.401184 43 H 10.988955 12.147506 12.255277 11.215608 9.954352 44 H 6.706751 7.877213 8.208368 7.448725 6.200828 45 H 5.307361 6.353992 6.568915 5.799422 4.633493 46 H 6.364353 7.339643 7.212880 6.060855 4.841182 47 H 6.750108 7.894855 8.043406 7.082272 5.781788 48 H 7.781492 8.868914 8.852957 7.736334 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145823 5.725070 6.274658 6.269705 33 H 3.384827 4.294057 4.722395 4.435501 3.549185 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708933 3.937825 4.876131 4.948629 4.037523 36 H 7.235092 8.257741 9.529636 9.937888 9.111974 37 H 8.324821 9.154262 10.513476 11.134161 10.469992 38 H 10.034888 10.648210 12.030637 12.830823 12.334610 39 H 8.106737 8.179954 9.477247 10.591419 10.541769 40 H 5.850907 6.104234 7.452414 8.450291 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485751 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925696 4.152312 0.000000 34 H 4.416534 5.378307 5.239263 0.000000 35 H 2.802890 7.007239 4.400769 3.492132 0.000000 36 H 7.762248 9.341150 8.022042 5.255944 5.199293 37 H 9.095774 9.397596 9.049934 5.699004 6.827649 38 H 10.983211 10.334233 10.833370 7.059763 8.936284 39 H 9.382299 8.349331 9.756999 4.968029 8.038923 40 H 7.071522 7.170763 7.728573 2.697887 5.585443 41 H 3.358203 5.068162 4.992413 3.153526 4.414106 42 H 3.376697 6.959494 5.209137 6.904069 5.946092 43 H 2.129267 6.949362 3.779326 6.532674 4.528910 44 H 2.970166 5.152673 2.544661 3.532860 2.452074 45 H 4.131225 4.678889 3.707846 2.392762 3.254886 46 H 4.353083 7.437942 6.386793 2.556854 3.053973 47 H 4.501037 8.581261 6.690942 3.842502 2.509435 48 H 3.199725 7.599713 5.770385 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687322 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845875 10.140865 7.356134 5.430053 42 H 10.993069 12.212219 13.901578 11.573624 9.471839 43 H 9.607850 11.095332 13.061150 11.490822 9.186490 44 H 5.523329 6.715903 8.683765 7.987740 5.781761 45 H 4.825222 5.497309 7.203555 6.323020 4.276892 46 H 5.801272 6.804490 8.360298 6.285690 3.968388 47 H 5.430124 6.938927 8.819484 7.495900 5.128480 48 H 6.718467 8.073492 9.858026 7.989859 5.623898 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437561 6.188004 4.651098 4.329901 47 H 4.721968 6.817005 6.074850 4.767972 4.905319 48 H 3.316998 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770215630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371743570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000001 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3061 1646. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000004717 0.000001680 2 9 0.000002577 0.000003753 0.000001715 3 9 -0.000002027 -0.000001724 -0.000000955 4 8 -0.000000741 -0.000000988 -0.000000585 5 7 0.000004122 -0.000001085 0.000000270 6 7 0.000003809 -0.000003128 -0.000000543 7 7 0.000006339 -0.000002516 0.000000117 8 7 -0.000001300 0.000001054 0.000000173 9 7 -0.000003341 -0.000006675 -0.000002883 10 6 0.000005305 -0.000003900 -0.000000581 11 6 0.000005409 -0.000000822 0.000000660 12 6 0.000002636 0.000000569 0.000000614 13 6 0.000000170 0.000000564 0.000000263 14 6 -0.000000827 0.000002902 0.000000874 15 6 -0.000003402 0.000002939 0.000000474 16 6 -0.000000840 0.000002591 0.000000793 17 6 -0.000000361 0.000003179 0.000001103 18 6 -0.000000999 0.000001311 0.000000389 19 6 -0.000003055 -0.000005253 -0.000002448 20 6 -0.000001529 -0.000000381 -0.000000403 21 6 -0.000000948 -0.000000323 -0.000000226 22 6 -0.000001461 -0.000001884 -0.000000905 23 6 -0.000002413 -0.000003695 -0.000001706 24 6 -0.000003038 -0.000003773 -0.000001793 25 6 -0.000002586 -0.000002102 -0.000001175 26 6 0.000000267 0.000000896 0.000000329 27 6 -0.000000914 -0.000000520 -0.000000288 28 6 -0.000000912 -0.000000354 -0.000000258 29 6 0.000000191 0.000001177 0.000000426 30 6 0.000001314 0.000002603 0.000001181 31 6 0.000001348 0.000002433 0.000001074 32 1 0.000005583 -0.000005630 -0.000001115 33 1 0.000005836 0.000000850 0.000001226 34 1 -0.000001155 -0.000001043 -0.000000477 35 1 -0.000000017 0.000004095 0.000001456 36 1 -0.000000082 0.000003930 0.000001375 37 1 -0.000000064 0.000000980 0.000000362 38 1 -0.000000965 -0.000001823 -0.000000793 39 1 -0.000003901 -0.000005098 -0.000002458 40 1 -0.000003023 -0.000002233 -0.000001275 41 1 -0.000001812 -0.000001731 -0.000000922 42 1 0.000000130 0.000001271 0.000000455 43 1 0.000002273 0.000003797 0.000001705 44 1 0.000003439 0.000001973 0.000001277 45 1 0.000002614 0.000000026 0.000000420 46 1 -0.000004152 0.000001579 -0.000000070 47 1 -0.000004121 0.000004366 0.000000884 48 1 -0.000003459 0.000003123 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006675 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 87 DE= -2.91D-11 DEPred=-1.92D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00251 0.00266 0.00323 0.00685 Eigenvalues --- 0.00834 0.01150 0.01411 0.01585 0.01693 Eigenvalues --- 0.01835 0.01896 0.01940 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02227 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02270 0.02281 0.02294 Eigenvalues --- 0.02308 0.02315 0.02324 0.02343 0.02516 Eigenvalues --- 0.02624 0.02779 0.03708 0.03970 0.04694 Eigenvalues --- 0.04808 0.04993 0.05418 0.05462 0.05598 Eigenvalues --- 0.05700 0.05900 0.05991 0.06526 0.06911 Eigenvalues --- 0.07557 0.08170 0.08442 0.09596 0.12918 Eigenvalues --- 0.14979 0.15136 0.15886 0.15908 0.15982 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16020 Eigenvalues --- 0.16029 0.16081 0.16113 0.16724 0.17240 Eigenvalues --- 0.19262 0.19800 0.21398 0.22039 0.22056 Eigenvalues --- 0.22735 0.22905 0.23153 0.23816 0.23960 Eigenvalues --- 0.24481 0.24585 0.24700 0.24994 0.25019 Eigenvalues --- 0.25403 0.25607 0.25803 0.26591 0.27214 Eigenvalues --- 0.29537 0.29930 0.30518 0.31606 0.32499 Eigenvalues --- 0.33361 0.34054 0.34773 0.34964 0.35029 Eigenvalues --- 0.35082 0.35130 0.35346 0.35833 0.35940 Eigenvalues --- 0.35955 0.35993 0.36038 0.36067 0.36207 Eigenvalues --- 0.36386 0.36500 0.36598 0.36961 0.38232 Eigenvalues --- 0.39505 0.41214 0.41913 0.42463 0.42768 Eigenvalues --- 0.43107 0.43727 0.46157 0.46247 0.46652 Eigenvalues --- 0.46949 0.47321 0.47618 0.48027 0.48374 Eigenvalues --- 0.48843 0.49370 0.50378 0.52121 0.52725 Eigenvalues --- 0.53425 0.53695 0.54688 0.55629 0.60180 Eigenvalues --- 0.63561 0.67337 1.28930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.31071646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75089734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00001 -0.00001 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.07224 -0.00000 0.00000 -0.00000 -0.00000 -3.07224 D13 0.08153 0.00000 0.00000 0.00000 0.00000 0.08153 D14 -1.35376 0.00000 0.00000 0.00001 0.00001 -1.35374 D15 2.79099 0.00000 0.00000 0.00001 0.00001 2.79100 D16 0.74362 0.00000 0.00000 0.00001 0.00001 0.74364 D17 1.70187 0.00000 0.00000 0.00001 0.00001 1.70189 D18 -0.43657 0.00000 0.00000 0.00001 0.00001 -0.43656 D19 -2.48393 0.00000 0.00000 0.00001 0.00001 -2.48392 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00000 3.13061 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D25 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D26 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00000 0.00001 0.00001 -3.13887 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01048 D29 -3.13889 0.00000 0.00000 0.00000 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0.00458 0.00000 0.00000 -0.00000 -0.00000 0.00458 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D88 0.01114 -0.00000 0.00000 -0.00000 -0.00000 0.01113 D89 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D90 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D91 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D92 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13521 D93 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D94 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D95 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D96 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D97 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.574539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102021 6.705059 2 9 0 -1.702557 11.028486 3.033289 3 9 0 2.318811 9.176354 -0.076752 4 8 0 1.178280 8.316384 4.488221 5 7 0 1.080229 11.285382 4.982135 6 7 0 2.363807 11.070246 5.335478 7 7 0 2.163380 13.021375 4.213836 8 7 0 -0.479516 7.325997 6.511642 9 7 0 3.574669 4.013518 12.030624 10 6 0 2.969219 12.138451 4.854008 11 6 0 0.981890 12.445081 4.312218 12 6 0 0.046757 10.313268 5.239724 13 6 0 0.063704 9.133609 4.237818 14 6 0 -1.257059 8.317696 4.394704 15 6 0 -1.259708 7.087771 3.486258 16 6 0 -1.426517 7.894090 5.823188 17 6 0 -2.170236 7.374734 8.071359 18 6 0 -0.876685 7.028112 7.795298 19 6 0 2.819466 4.524396 11.314620 20 6 0 0.069473 6.386036 8.712875 21 6 0 -0.207169 6.275918 10.079596 22 6 0 0.688090 5.664655 10.935347 23 6 0 1.889303 5.153252 10.433625 24 6 0 2.179080 5.260947 9.070861 25 6 0 1.273982 5.871937 8.223273 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993043 28 6 0 1.315253 9.632002 0.691712 29 6 0 0.419263 10.535684 0.152279 30 6 0 -0.609691 11.000321 0.959603 31 6 0 -0.701803 10.541727 2.258287 32 1 0 4.029129 12.288329 4.975976 33 1 0 0.044337 12.819370 3.936206 34 1 0 0.998553 7.859058 5.327138 35 1 0 -2.084891 8.972567 4.124031 36 1 0 -2.727235 7.231613 8.980892 37 1 0 -1.123511 6.681902 10.483705 38 1 0 0.467905 5.586062 11.989907 39 1 0 3.106909 4.864973 8.684417 40 1 0 1.491762 5.950200 7.168698 41 1 0 1.938760 8.470447 2.379775 42 1 0 0.529060 10.867692 -0.869142 43 1 0 -1.335768 11.712401 0.596544 44 1 0 -0.907762 10.831031 5.207148 45 1 0 0.197788 9.919844 6.242131 46 1 0 -0.407942 6.452244 3.720841 47 1 0 -2.174147 6.514493 3.626852 48 1 0 -1.195210 7.385571 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846128 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648623 4.215631 4.783235 0.000000 5 N 5.381549 3.407036 5.619112 3.011398 0.000000 6 N 6.198041 4.673022 5.734204 3.115618 1.348595 7 N 7.487667 4.506746 5.763462 4.814836 2.185673 8 N 2.551168 5.225246 7.393334 2.797032 4.522049 9 N 9.328763 12.570240 13.221974 9.008062 10.429930 10 C 7.361478 5.135419 5.788734 4.236681 2.076638 11 C 6.298660 3.293730 5.633382 4.137111 1.342893 12 C 3.966420 2.905166 5.892344 2.415088 1.442020 13 C 3.993413 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753236 3.991307 5.464707 2.908127 5.033180 16 C 1.731539 4.205255 7.104997 2.957269 4.300234 17 C 1.712111 6.241056 9.475710 4.993810 5.949958 18 C 2.538531 6.273897 8.763293 4.101132 5.465140 19 C 8.172123 11.460032 12.314817 7.979498 9.425298 20 C 3.975686 7.546531 9.492257 4.775291 6.240484 21 C 4.688786 8.629805 10.860226 6.111174 7.261972 22 C 6.060152 9.845222 11.672943 6.988375 8.196773 23 C 6.749432 10.108650 11.262231 6.771912 8.244778 24 C 6.283864 9.207817 9.951320 5.598026 7.363354 25 C 4.971698 7.898463 8.994512 4.464873 6.312520 26 C 5.203107 2.364142 3.615168 2.348882 2.871529 27 C 6.352068 3.613875 2.343240 2.639157 3.661610 28 C 7.502474 4.066980 1.343608 4.020335 4.603980 29 C 7.739056 3.611813 2.347022 4.929684 4.932183 30 C 6.831213 2.344210 3.602363 4.780324 4.372396 31 C 5.528760 1.356124 4.054720 3.668715 3.338864 32 H 8.279892 6.181703 6.175730 4.913410 3.114795 33 H 6.212997 2.659730 5.877809 4.676263 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444618 35 H 2.843828 2.358538 6.089392 3.348357 4.012910 36 H 2.442867 7.130231 10.549195 6.050939 6.849809 37 H 4.411148 8.645044 11.383985 6.626885 7.504384 38 H 6.753998 10.702892 12.724792 8.014649 9.053511 39 H 7.106640 9.646507 9.796284 5.765406 7.683487 40 H 4.914385 7.286582 7.974247 3.589158 5.780536 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.892002 43 H 7.266509 2.557343 4.498979 5.744433 5.025216 44 H 3.697101 2.323004 6.408457 3.345426 2.051627 45 H 3.623256 3.890638 6.706698 2.570729 2.056937 46 H 4.224697 4.805283 5.410884 2.565148 5.211980 47 H 3.539138 4.577210 6.402254 3.902247 5.932043 48 H 4.648301 3.725417 4.679277 3.269543 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846364 6.685966 0.000000 9 N 9.802477 12.009804 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857483 0.000000 11 C 2.201574 1.318223 5.760052 11.721243 2.082555 12 C 2.439448 3.586974 3.289153 9.912080 3.467111 13 C 3.200921 4.418590 2.955135 9.963435 4.225019 14 C 4.644595 5.818652 2.463629 10.008937 5.715817 15 C 5.692942 6.888727 3.133432 10.287294 6.727848 16 C 4.969143 6.462695 1.301349 8.865831 6.186793 17 C 6.457507 8.096003 2.300788 7.744513 7.710924 18 C 5.735011 7.614989 1.376318 6.843999 7.039726 19 C 8.877269 11.092801 6.465358 1.159306 9.986780 20 C 6.213903 8.285742 2.455675 5.377983 7.509305 21 C 7.218182 9.248126 3.729227 4.819467 8.471453 22 C 7.961593 10.073555 4.867497 3.501175 9.170402 23 C 7.824773 10.033357 5.070905 2.586476 9.005074 24 C 6.909064 9.155063 4.228731 3.501991 8.105939 25 C 6.045617 8.245063 2.849338 4.821079 7.314026 26 C 3.629054 4.166223 4.411392 11.314357 4.264323 27 C 4.008850 4.540352 5.169766 11.529895 4.474931 28 C 4.973186 4.961101 6.512330 12.854698 5.132504 29 C 5.561705 5.071179 7.179930 13.913673 5.583672 30 C 5.291017 4.729124 6.659034 13.743791 5.410206 31 C 4.375661 4.264047 5.336793 12.506170 4.771132 32 H 2.094341 2.144582 6.878291 10.883340 1.077380 33 H 3.224491 2.146678 6.089700 12.471002 3.140215 34 H 3.489371 5.407936 1.967712 8.146243 4.735038 35 H 5.065449 5.869303 3.314982 10.914990 6.008304 36 H 7.344580 8.953451 3.340411 7.705257 8.576586 37 H 7.610728 9.502832 4.075153 5.620154 8.844086 38 H 8.829051 10.891547 5.825493 3.482319 10.005571 39 H 7.090345 9.348969 4.862101 3.484376 8.221586 40 H 5.507815 7.693101 2.492083 5.632723 6.770165 41 H 3.959267 4.911738 4.922413 10.755431 4.542898 42 H 6.473379 5.757257 8.248442 14.921775 6.350090 43 H 6.046215 5.200216 7.413642 14.632955 6.069632 44 H 3.282812 3.900793 3.764354 10.636282 4.106707 45 H 2.614781 4.194881 2.694331 8.932786 3.811815 46 H 5.622773 7.071649 2.925258 9.532107 6.709861 47 H 6.653368 7.842079 3.442721 10.484614 7.719393 48 H 5.883871 6.795914 4.133252 11.228463 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696276 2.529092 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504109 1.499575 2.477744 17 C 7.055173 4.644158 4.772857 3.903954 4.683434 18 C 6.702962 4.263327 4.239471 3.656740 4.326440 19 C 10.730684 8.837608 8.883704 8.882140 9.192051 20 C 7.543892 5.242752 5.251221 4.913003 5.438444 21 C 8.528487 6.307855 6.508928 6.130997 6.725998 22 C 9.482950 7.379772 7.568381 7.321355 7.829949 23 C 9.563775 7.549659 7.587100 7.508786 7.869215 24 C 8.699985 6.689571 6.544512 6.558751 6.808108 25 C 7.654273 5.489359 5.290286 5.200562 5.507916 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015954 3.635034 2.525562 3.555351 3.568933 28 C 4.597022 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105911 4.334036 5.072248 5.081581 30 C 3.982523 4.384335 3.832071 4.406300 4.702612 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077257 2.824839 3.698132 4.708389 5.895271 34 H 4.697015 2.633762 1.919646 2.483459 3.013879 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920504 5.584619 5.822686 4.937014 5.689053 37 H 8.702540 6.485035 6.814062 6.306313 7.010530 38 H 10.308115 8.251595 8.534832 8.253753 8.806351 39 H 9.004991 7.135430 6.874198 7.026176 7.143460 40 H 7.113574 4.984511 4.556699 4.566847 4.735506 41 H 4.521908 3.892939 2.721754 3.781076 3.655995 42 H 5.435043 6.152905 5.413376 6.115617 6.037964 43 H 4.440112 5.042625 4.676277 5.094727 5.453755 44 H 2.641371 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180247 4.173878 2.771179 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236189 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964572 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478967 3.709557 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736606 27 C 4.828745 7.189100 6.532479 10.539383 7.366118 28 C 6.072042 8.467767 7.876914 11.882612 8.742272 29 C 6.522586 8.911169 8.508718 12.903271 9.519755 30 C 5.828407 8.133710 7.910528 12.685547 9.047989 31 C 4.499302 6.780704 6.560074 11.429120 7.715332 32 H 7.056286 8.494524 7.725637 10.095561 8.029966 33 H 5.475628 7.186647 7.019939 11.443292 8.012802 34 H 2.475532 4.219779 3.209174 7.091236 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755724 4.031665 2.676577 4.580872 2.144142 41 H 4.849162 7.104827 6.271758 9.807060 6.924389 42 H 7.579833 9.970933 9.580762 13.925782 10.588272 43 H 6.473449 8.682428 8.600894 13.557675 9.809164 44 H 3.045363 4.662997 4.600183 9.537667 5.744832 45 H 2.630125 3.928256 3.453829 7.855838 4.313796 46 H 2.745228 4.783687 4.141562 8.473384 5.015248 47 H 2.699283 4.526993 4.395811 9.380748 5.560392 48 H 3.427759 5.713913 5.375403 10.150885 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054919 9.002525 7.889272 6.678347 27 C 8.708361 9.621414 9.373720 8.144675 7.051939 28 C 10.085308 11.002965 10.737486 9.490125 8.418088 29 C 10.820797 11.835275 11.697763 10.510039 9.360663 30 C 10.278924 11.387231 11.410095 10.320376 9.088974 31 C 8.922705 10.050324 10.128457 9.088305 7.828903 32 H 8.952220 9.515761 9.234398 8.341155 7.701030 33 H 8.978935 10.029574 10.217129 9.383580 8.255774 34 H 5.152277 6.030240 5.847309 4.707365 3.523082 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910538 4.235528 5.267109 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289042 9.090350 8.710381 7.424910 6.429670 42 H 11.895431 12.901272 12.738038 11.530907 10.401176 43 H 10.988965 12.147513 12.255271 11.215590 9.954336 44 H 6.706761 7.877211 8.208338 7.448672 6.200777 45 H 5.307384 6.353999 6.568884 5.799358 4.633429 46 H 6.364367 7.339664 7.212917 6.060906 4.841230 47 H 6.750098 7.894854 8.043430 7.082316 5.781830 48 H 7.781499 8.868928 8.852986 7.736373 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146343 5.145804 5.725043 6.274627 6.269678 33 H 3.384847 4.294083 4.722424 4.435527 3.549205 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037524 36 H 7.235102 8.257749 9.529642 9.937894 9.111982 37 H 8.324850 9.154293 10.513505 11.134188 10.470017 38 H 10.034908 10.648236 12.030663 12.830844 12.334627 39 H 8.106709 8.179936 9.477232 10.591401 10.541743 40 H 5.850874 6.104210 7.452394 8.450269 8.274822 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669103 6.124917 5.452023 46 H 3.360021 3.612570 4.717614 5.485744 5.324485 47 H 3.996332 4.612017 5.523569 5.913409 5.448338 48 H 2.664198 3.039438 3.796024 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728714 0.000000 33 H 2.925713 4.152312 0.000000 34 H 4.416534 5.378303 5.239267 0.000000 35 H 2.802891 7.007234 4.400771 3.492133 0.000000 36 H 7.762258 9.341209 8.022064 5.255958 5.199291 37 H 9.095801 9.397702 9.049979 5.699037 6.827653 38 H 10.983227 10.334309 10.833387 7.059787 8.936285 39 H 9.382269 8.349206 9.756910 4.968000 8.038920 40 H 7.071491 7.170645 7.728489 2.697839 5.585440 41 H 3.358203 5.068147 4.992439 3.153528 4.414105 42 H 3.376697 6.959460 5.209162 6.904070 5.946092 43 H 2.129267 6.949333 3.779340 6.532674 4.528912 44 H 2.970168 5.152674 2.544657 3.532854 2.452073 45 H 4.131225 4.678893 3.707842 2.392754 3.254889 46 H 4.353078 7.437932 6.386801 2.556862 3.053972 47 H 4.501042 8.581255 6.690953 3.842506 2.509438 48 H 3.199727 7.599706 5.770400 3.655828 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845907 10.140894 7.356122 5.430031 42 H 10.993074 12.212246 13.901600 11.573608 9.471820 43 H 9.607858 11.095356 13.061163 11.490793 9.186462 44 H 5.523354 6.715942 8.683777 7.987667 5.781687 45 H 4.825262 5.497367 7.203579 6.322931 4.276794 46 H 5.801264 6.804491 8.360313 6.285753 3.968455 47 H 5.430093 6.938897 8.819474 7.495961 5.128546 48 H 6.718451 8.073488 9.858035 7.989909 5.623946 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713562 0.000000 45 H 4.477670 7.181807 6.118636 1.767397 0.000000 46 H 3.373220 6.437553 6.188000 4.651097 4.329902 47 H 4.721966 6.817010 6.074857 4.767973 4.905321 48 H 3.317003 5.104609 4.705762 4.427636 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768454946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369982940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000002 -0.000017 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004747 0.000001708 2 9 0.000002516 0.000003757 0.000001762 3 9 -0.000002125 -0.000001679 -0.000000874 4 8 -0.000000910 -0.000000975 -0.000000484 5 7 0.000004012 -0.000001157 0.000000262 6 7 0.000003947 -0.000003172 -0.000000453 7 7 0.000006188 -0.000002575 -0.000000021 8 7 -0.000001166 0.000000959 0.000000209 9 7 -0.000003328 -0.000006704 -0.000002877 10 6 0.000005253 -0.000003975 -0.000000543 11 6 0.000005529 -0.000000479 0.000000709 12 6 0.000002609 0.000000540 0.000000566 13 6 0.000000410 0.000000729 0.000000353 14 6 -0.000000910 0.000002738 0.000000853 15 6 -0.000003301 0.000002922 0.000000433 16 6 -0.000000965 0.000002666 0.000000763 17 6 -0.000000231 0.000003241 0.000001138 18 6 -0.000001129 0.000001311 0.000000301 19 6 -0.000003048 -0.000005261 -0.000002427 20 6 -0.000001515 -0.000000356 -0.000000426 21 6 -0.000000892 -0.000000310 -0.000000237 22 6 -0.000001369 -0.000001885 -0.000000879 23 6 -0.000002510 -0.000003650 -0.000001679 24 6 -0.000003104 -0.000003776 -0.000001843 25 6 -0.000002574 -0.000002145 -0.000001152 26 6 0.000000161 0.000000847 0.000000306 27 6 -0.000000920 -0.000000471 -0.000000344 28 6 -0.000000829 -0.000000339 -0.000000391 29 6 0.000000133 0.000001139 0.000000498 30 6 0.000001376 0.000002563 0.000001117 31 6 0.000001476 0.000002390 0.000001061 32 1 0.000005579 -0.000005624 -0.000001084 33 1 0.000005855 0.000000748 0.000001174 34 1 -0.000001111 -0.000001015 -0.000000530 35 1 -0.000000037 0.000004106 0.000001458 36 1 -0.000000070 0.000003890 0.000001362 37 1 -0.000000087 0.000001051 0.000000360 38 1 -0.000000934 -0.000001812 -0.000000831 39 1 -0.000003920 -0.000005131 -0.000002442 40 1 -0.000003074 -0.000002243 -0.000001275 41 1 -0.000001785 -0.000001750 -0.000000893 42 1 0.000000135 0.000001260 0.000000484 43 1 0.000002259 0.000003802 0.000001710 44 1 0.000003466 0.000001938 0.000001293 45 1 0.000002634 0.000000040 0.000000413 46 1 -0.000004208 0.000001585 -0.000000066 47 1 -0.000004152 0.000004379 0.000000872 48 1 -0.000003438 0.000003138 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 88 DE= 3.91D-11 DEPred=-1.57D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00241 0.00266 0.00305 0.00678 Eigenvalues --- 0.00832 0.01151 0.01415 0.01600 0.01693 Eigenvalues --- 0.01835 0.01899 0.01943 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02293 Eigenvalues --- 0.02307 0.02314 0.02325 0.02354 0.02520 Eigenvalues --- 0.02634 0.02778 0.03705 0.03971 0.04695 Eigenvalues --- 0.04773 0.05002 0.05416 0.05458 0.05598 Eigenvalues --- 0.05699 0.05913 0.05975 0.06528 0.06924 Eigenvalues --- 0.07574 0.08238 0.08410 0.09593 0.12929 Eigenvalues --- 0.14967 0.15101 0.15876 0.15904 0.15982 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16028 0.16080 0.16105 0.16705 0.17247 Eigenvalues --- 0.19263 0.19857 0.21291 0.22042 0.22068 Eigenvalues --- 0.22755 0.22900 0.23168 0.23815 0.23960 Eigenvalues --- 0.24475 0.24592 0.24695 0.24993 0.25019 Eigenvalues --- 0.25401 0.25614 0.25797 0.26585 0.27171 Eigenvalues --- 0.29521 0.29919 0.30516 0.31599 0.32462 Eigenvalues --- 0.33359 0.34048 0.34782 0.34964 0.35030 Eigenvalues --- 0.35070 0.35127 0.35350 0.35834 0.35941 Eigenvalues --- 0.35955 0.35993 0.36038 0.36063 0.36204 Eigenvalues --- 0.36386 0.36499 0.36599 0.36968 0.38364 Eigenvalues --- 0.39493 0.41210 0.41863 0.42441 0.42776 Eigenvalues --- 0.43102 0.43720 0.46155 0.46246 0.46610 Eigenvalues --- 0.46933 0.47319 0.47614 0.48021 0.48375 Eigenvalues --- 0.48843 0.49335 0.50340 0.52160 0.52709 Eigenvalues --- 0.53402 0.53675 0.54680 0.55652 0.60199 Eigenvalues --- 0.63552 0.67547 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.98745806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06926858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.612653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102064 6.705073 2 9 0 -1.702574 11.028464 3.033268 3 9 0 2.318842 9.176368 -0.076733 4 8 0 1.178288 8.316407 4.488236 5 7 0 1.080201 11.285403 4.982139 6 7 0 2.363773 11.070286 5.335514 7 7 0 2.163347 13.021397 4.213839 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574654 4.013453 12.030596 10 6 0 2.969183 12.138492 4.854041 11 6 0 0.981862 12.445091 4.312204 12 6 0 0.046734 10.313280 5.239720 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257052 8.317688 4.394702 15 6 0 -1.259679 7.087758 3.486264 16 6 0 -1.426511 7.894092 5.823188 17 6 0 -2.170215 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819456 4.524346 11.314598 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207128 6.275981 10.079606 22 6 0 0.688127 5.664702 10.935351 23 6 0 1.889298 5.153220 10.433610 24 6 0 2.179039 5.260853 9.070834 25 6 0 1.273947 5.871860 8.223251 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993054 28 6 0 1.315272 9.632007 0.691721 29 6 0 0.419274 10.535672 0.152276 30 6 0 -0.609693 11.000301 0.959590 31 6 0 -0.701807 10.541713 2.258276 32 1 0 4.029088 12.288384 4.976031 33 1 0 0.044313 12.819361 3.936164 34 1 0 0.998557 7.859075 5.327150 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727207 7.231673 8.980913 37 1 0 -1.123435 6.682029 10.483728 38 1 0 0.467970 5.586158 11.989921 39 1 0 3.106836 4.864818 8.684375 40 1 0 1.491697 5.950075 7.168667 41 1 0 1.938783 8.470470 2.379795 42 1 0 0.529074 10.867676 -0.869146 43 1 0 -1.335776 11.712368 0.596521 44 1 0 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6.241043 9.475706 4.993797 5.949921 18 C 2.538531 6.273896 8.763287 4.101124 5.465131 19 C 8.172121 11.460049 12.314802 7.979497 9.425334 20 C 3.975685 7.546537 9.492248 4.775285 6.240491 21 C 4.688788 8.629793 10.860202 6.111148 7.261934 22 C 6.060153 9.845218 11.672919 6.988354 8.196751 23 C 6.749431 10.108664 11.262217 6.771909 8.244806 24 C 6.283861 9.207847 9.951320 5.598045 7.363427 25 C 4.971694 7.898492 8.994516 4.464896 6.312590 26 C 5.203095 2.364143 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020336 4.603984 29 C 7.739049 3.611813 2.347022 4.929685 4.932190 30 C 6.831201 2.344210 3.602362 4.780324 4.372405 31 C 5.528745 1.356124 4.054720 3.668715 3.338871 32 H 8.279839 6.181721 6.175760 4.913411 3.114795 33 H 6.212961 2.659727 5.877774 4.676246 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130216 10.549190 6.050924 6.849764 37 H 4.411151 8.645013 11.383951 6.626842 7.504301 38 H 6.754001 10.702878 12.724759 8.014617 9.053465 39 H 7.106636 9.646552 9.796296 5.765444 7.683600 40 H 4.914378 7.286626 7.974268 3.589214 5.780653 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586834 5.969254 5.892009 43 H 7.266496 2.557342 4.498978 5.744434 5.025225 44 H 3.697057 2.323003 6.408455 3.345426 2.051628 45 H 3.623203 3.890638 6.706700 2.570730 2.056936 46 H 4.224718 4.805285 5.410895 2.565153 5.211982 47 H 3.539182 4.577204 6.402255 3.902249 5.932044 48 H 4.648326 3.725418 4.679275 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685977 0.000000 9 N 9.802512 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857522 0.000000 11 C 2.201574 1.318223 5.760065 11.721291 2.082555 12 C 2.439447 3.586973 3.289169 9.912115 3.467110 13 C 3.200928 4.418587 2.955140 9.963443 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888726 3.133416 10.287261 6.727853 16 C 4.969134 6.462689 1.301350 8.865829 6.186785 17 C 6.457458 8.095965 2.300788 7.744512 7.710877 18 C 5.734991 7.614980 1.376318 6.843998 7.039708 19 C 8.877298 11.092841 6.465355 1.159306 9.986813 20 C 6.213899 8.285747 2.455674 5.377982 7.509302 21 C 7.218123 9.248081 3.729223 4.819468 8.471394 22 C 7.961552 10.073528 4.867494 3.501175 9.170360 23 C 7.824793 10.033387 5.070902 2.586476 9.005097 24 C 6.909143 9.155145 4.228731 3.501991 8.106022 25 C 6.045691 8.245138 2.849339 4.821079 7.314102 26 C 3.629071 4.166223 4.411394 11.314361 4.264336 27 C 4.008871 4.540347 5.169764 11.529889 4.474945 28 C 4.973210 4.961100 6.512328 12.854690 5.132524 29 C 5.561731 5.071184 7.179929 13.913671 5.583696 30 C 5.291040 4.729134 6.659036 13.743797 5.410229 31 C 4.375679 4.264055 5.336797 12.506180 4.771150 32 H 2.094341 2.144582 6.878297 10.883377 1.077380 33 H 3.224491 2.146679 6.089714 12.471053 3.140215 34 H 3.489379 5.407935 1.967711 8.146243 4.735041 35 H 5.065454 5.869306 3.314984 10.914990 6.008309 36 H 7.344520 8.953403 3.340411 7.705255 8.576527 37 H 7.610620 9.502738 4.075146 5.620155 8.843975 38 H 8.828979 10.891489 5.825489 3.482319 10.005495 39 H 7.090476 9.349099 4.862103 3.484375 8.221724 40 H 5.507951 7.693225 2.492086 5.632723 6.770300 41 H 3.959284 4.911728 4.922410 10.755418 4.542907 42 H 6.473405 5.757264 8.248441 14.921771 6.350116 43 H 6.046238 5.200231 7.413645 14.632966 6.069657 44 H 3.282811 3.900795 3.764373 10.636323 4.106706 45 H 2.614776 4.194881 2.694349 8.932828 3.811812 46 H 5.622783 7.071649 2.925234 9.532061 6.709868 47 H 6.653374 7.842077 3.442706 10.484579 7.719397 48 H 5.883879 6.795911 4.133237 11.228425 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055142 4.644128 4.772843 3.903955 4.683447 18 C 6.702958 4.263323 4.239466 3.656738 4.326436 19 C 10.730726 8.837640 8.883711 8.882135 9.192020 20 C 7.543903 5.242762 5.251221 4.913000 5.438429 21 C 8.528455 6.307830 6.508908 6.130991 6.725995 22 C 9.482934 7.379761 7.568368 7.321349 7.829938 23 C 9.563808 7.549685 7.587105 7.508781 7.869187 24 C 8.700061 6.689632 6.544537 6.558748 6.808067 25 C 7.654343 5.489419 5.290312 5.200560 5.507878 26 C 3.286688 2.527580 1.516864 2.516092 3.004561 27 C 4.015941 3.635034 2.525562 3.555353 3.568936 28 C 4.597010 4.770495 3.793368 4.696419 4.573079 29 C 4.611657 5.105912 4.334036 5.072248 5.081582 30 C 3.982522 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698119 4.708382 5.895259 34 H 4.697014 2.633768 1.919648 2.483457 3.013871 35 H 4.636694 2.754300 2.157624 1.089690 2.154098 36 H 7.920465 5.584584 5.822671 4.937015 5.689070 37 H 8.702463 6.484975 6.814025 6.306304 7.010540 38 H 10.308074 8.251566 8.534809 8.253746 8.806347 39 H 9.005106 7.135518 6.874238 7.026175 7.143408 40 H 7.113686 4.984607 4.556749 4.566847 4.735449 41 H 4.521892 3.892938 2.721754 3.781078 3.655999 42 H 5.435038 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641375 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180244 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532473 10.539377 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715333 32 H 7.056277 8.494472 7.725615 10.095590 8.029957 33 H 5.475624 7.186626 7.019941 11.443338 8.012818 34 H 2.475528 4.219766 3.209166 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104820 6.271752 9.807048 6.924380 42 H 7.579831 9.970927 9.580758 13.925778 10.588267 43 H 6.473447 8.682419 8.600892 13.557684 9.809165 44 H 3.045361 4.662972 4.600185 9.537705 5.744848 45 H 2.630116 3.928216 3.453822 7.855877 4.313809 46 H 2.745225 4.783695 4.141550 8.473340 5.015223 47 H 2.699288 4.527021 4.395813 9.380715 5.560381 48 H 3.427760 5.713926 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002526 7.889291 6.678367 27 C 8.708339 9.621393 9.373713 8.144685 7.051951 28 C 10.085287 11.002944 10.737478 9.490132 8.418098 29 C 10.820778 11.835259 11.697760 10.510051 9.360676 30 C 10.278908 11.387219 11.410099 10.320395 9.088992 31 C 8.922690 10.050313 10.128463 9.088328 7.828925 32 H 8.952151 9.515707 9.234416 8.341240 7.701106 33 H 8.978916 10.029570 10.217167 9.383653 8.255840 34 H 5.152252 6.030221 5.847307 4.707384 3.523105 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710369 7.424915 6.429678 42 H 11.895412 12.901255 12.738034 11.530917 10.401187 43 H 10.988951 12.147504 12.255278 11.215612 9.954356 44 H 6.706746 7.877210 8.208370 7.448733 6.200835 45 H 5.307355 6.353988 6.568917 5.799431 4.633502 46 H 6.364355 7.339644 7.212878 6.060851 4.841177 47 H 6.750110 7.894854 8.043402 7.082264 5.781781 48 H 7.781493 8.868914 8.852956 7.736331 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145825 5.725072 6.274661 6.269708 33 H 3.384824 4.294053 4.722391 4.435498 3.549182 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257740 9.529636 9.937887 9.111973 37 H 8.324815 9.154257 10.513471 11.134156 10.469986 38 H 10.034884 10.648207 12.030634 12.830819 12.334606 39 H 8.106743 8.179961 9.477253 10.591426 10.541776 40 H 5.850915 6.104242 7.452421 8.450298 8.274856 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443954 4.433382 5.669105 6.124919 5.452024 46 H 3.360027 3.612580 4.717624 5.485751 5.324490 47 H 3.996331 4.612018 5.523569 5.913406 5.448333 48 H 2.664196 3.039436 3.796022 4.215348 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728737 0.000000 33 H 2.925694 4.152312 0.000000 34 H 4.416534 5.378307 5.239262 0.000000 35 H 2.802890 7.007240 4.400768 3.492132 0.000000 36 H 7.762246 9.341142 8.022037 5.255944 5.199293 37 H 9.095768 9.397577 9.049921 5.698999 6.827648 38 H 10.983207 10.334218 10.833361 7.059759 8.936283 39 H 9.382306 8.349354 9.757014 4.968035 8.038925 40 H 7.071530 7.170786 7.728589 2.697897 5.585445 41 H 3.358203 5.068163 4.992410 3.153526 4.414106 42 H 3.376697 6.959497 5.209133 6.904069 5.946091 43 H 2.129267 6.949364 3.779324 6.532674 4.528910 44 H 2.970166 5.152673 2.544662 3.532860 2.452073 45 H 4.131225 4.678888 3.707847 2.392763 3.254886 46 H 4.353082 7.437943 6.386791 2.556853 3.053973 47 H 4.501038 8.581262 6.690942 3.842501 2.509436 48 H 3.199726 7.599716 5.770384 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942160 2.466542 0.000000 41 H 8.178071 8.845871 10.140861 7.356141 5.430061 42 H 10.993068 12.212214 13.901574 11.573631 9.471846 43 H 9.607848 11.095326 13.061145 11.490828 9.186497 44 H 5.523324 6.715893 8.683759 7.987751 5.781774 45 H 4.825216 5.497296 7.203547 6.323034 4.276909 46 H 5.801275 6.804494 8.360299 6.285683 3.968380 47 H 5.430127 6.938932 8.819486 7.495890 5.128468 48 H 6.718468 8.073494 9.858027 7.989855 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329900 47 H 4.721970 6.817007 6.074851 4.767972 4.905318 48 H 3.317000 5.104608 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770134114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371662054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000002 0.000020 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2827 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000004708 0.000001709 2 9 0.000002580 0.000003758 0.000001718 3 9 -0.000002041 -0.000001720 -0.000000945 4 8 -0.000000753 -0.000000964 -0.000000582 5 7 0.000004162 -0.000001122 0.000000291 6 7 0.000003807 -0.000003117 -0.000000536 7 7 0.000006377 -0.000002530 0.000000127 8 7 -0.000001275 0.000001067 0.000000110 9 7 -0.000003370 -0.000006654 -0.000002900 10 6 0.000005258 -0.000003913 -0.000000609 11 6 0.000005413 -0.000000774 0.000000676 12 6 0.000002672 0.000000573 0.000000598 13 6 0.000000148 0.000000543 0.000000272 14 6 -0.000000846 0.000002873 0.000000861 15 6 -0.000003387 0.000002970 0.000000489 16 6 -0.000000794 0.000002572 0.000000848 17 6 -0.000000422 0.000003206 0.000001106 18 6 -0.000000996 0.000001345 0.000000306 19 6 -0.000003043 -0.000005257 -0.000002458 20 6 -0.000001509 -0.000000403 -0.000000384 21 6 -0.000000970 -0.000000312 -0.000000205 22 6 -0.000001432 -0.000001914 -0.000000916 23 6 -0.000002391 -0.000003711 -0.000001687 24 6 -0.000003037 -0.000003765 -0.000001752 25 6 -0.000002567 -0.000002111 -0.000001204 26 6 0.000000277 0.000000856 0.000000351 27 6 -0.000000884 -0.000000531 -0.000000305 28 6 -0.000000888 -0.000000366 -0.000000259 29 6 0.000000187 0.000001172 0.000000423 30 6 0.000001315 0.000002608 0.000001166 31 6 0.000001304 0.000002478 0.000001071 32 1 0.000005580 -0.000005631 -0.000001113 33 1 0.000005807 0.000000853 0.000001210 34 1 -0.000001159 -0.000001059 -0.000000468 35 1 -0.000000021 0.000004087 0.000001456 36 1 -0.000000090 0.000003921 0.000001388 37 1 -0.000000072 0.000000976 0.000000358 38 1 -0.000000971 -0.000001828 -0.000000789 39 1 -0.000003907 -0.000005087 -0.000002457 40 1 -0.000003031 -0.000002217 -0.000001274 41 1 -0.000001816 -0.000001732 -0.000000918 42 1 0.000000131 0.000001272 0.000000452 43 1 0.000002275 0.000003795 0.000001712 44 1 0.000003409 0.000001986 0.000001270 45 1 0.000002623 0.000000027 0.000000424 46 1 -0.000004153 0.000001572 -0.000000065 47 1 -0.000004124 0.000004370 0.000000879 48 1 -0.000003452 0.000003126 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000039 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 89 DE= -5.18D-11 DEPred=-2.61D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00255 0.00270 0.00335 0.00686 Eigenvalues --- 0.00837 0.01149 0.01410 0.01590 0.01693 Eigenvalues --- 0.01836 0.01895 0.01940 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02294 Eigenvalues --- 0.02309 0.02314 0.02325 0.02346 0.02516 Eigenvalues --- 0.02625 0.02778 0.03709 0.03969 0.04693 Eigenvalues --- 0.04815 0.04993 0.05418 0.05463 0.05598 Eigenvalues --- 0.05701 0.05904 0.05994 0.06525 0.06918 Eigenvalues --- 0.07567 0.08186 0.08451 0.09593 0.12918 Eigenvalues --- 0.14970 0.15151 0.15887 0.15910 0.15983 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16020 Eigenvalues --- 0.16030 0.16082 0.16116 0.16735 0.17251 Eigenvalues --- 0.19256 0.19820 0.21326 0.22040 0.22059 Eigenvalues --- 0.22732 0.22911 0.23162 0.23814 0.23959 Eigenvalues --- 0.24480 0.24580 0.24692 0.24992 0.25018 Eigenvalues --- 0.25402 0.25616 0.25805 0.26554 0.27244 Eigenvalues --- 0.29563 0.29934 0.30526 0.31606 0.32494 Eigenvalues --- 0.33358 0.34055 0.34777 0.34965 0.35029 Eigenvalues --- 0.35083 0.35128 0.35351 0.35833 0.35940 Eigenvalues --- 0.35955 0.35993 0.36039 0.36066 0.36207 Eigenvalues --- 0.36388 0.36500 0.36599 0.36963 0.38279 Eigenvalues --- 0.39519 0.41192 0.41891 0.42491 0.42768 Eigenvalues --- 0.43112 0.43735 0.46156 0.46249 0.46645 Eigenvalues --- 0.46919 0.47319 0.47619 0.48039 0.48379 Eigenvalues --- 0.48843 0.49368 0.50408 0.52117 0.52705 Eigenvalues --- 0.53430 0.53694 0.54697 0.55633 0.60185 Eigenvalues --- 0.63562 0.67383 1.28936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.96991666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54123 0.45877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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-0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 -0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.831920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102047 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176358 -0.076742 4 8 0 1.178284 8.316397 4.488230 5 7 0 1.080214 11.285394 4.982137 6 7 0 2.363789 11.070269 5.335498 7 7 0 2.163361 13.021388 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574661 4.013479 12.030607 10 6 0 2.969199 12.138475 4.854026 11 6 0 0.981874 12.445087 4.312210 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394704 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170224 7.374760 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524367 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275949 10.079601 22 6 0 0.688109 5.664676 10.935348 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179060 5.260899 9.070846 25 6 0 1.273965 5.871899 8.223262 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315263 9.632002 0.691716 29 6 0 0.419269 10.535675 0.152276 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029106 12.288361 4.976006 33 1 0 0.044323 12.819365 3.936182 34 1 0 0.998554 7.859067 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231649 8.980905 37 1 0 -1.123473 6.681964 10.483717 38 1 0 0.467937 5.586106 11.989913 39 1 0 3.106872 4.864895 8.684394 40 1 0 1.491730 5.950140 7.168682 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529067 10.867679 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 -0.907777 10.831033 5.207139 45 1 0 0.197773 9.919855 6.242131 46 1 0 -0.407928 6.452240 3.720856 47 1 0 -2.174132 6.514486 3.626849 48 1 0 -1.195185 7.385561 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381523 3.407040 5.619115 3.011396 0.000000 6 N 6.198012 4.673029 5.734218 3.115621 1.348595 7 N 7.487641 4.506752 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522056 9 N 9.328763 12.570251 13.221963 9.008061 10.429954 10 C 7.361449 5.135427 5.788747 4.236681 2.076638 11 C 6.298635 3.293733 5.633376 4.137105 1.342893 12 C 3.966395 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475707 4.993803 5.949937 18 C 2.538531 6.273897 8.763289 4.101128 5.465135 19 C 8.172122 11.460042 12.314807 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629801 10.860213 6.111161 7.261955 22 C 6.060153 9.845222 11.672930 6.988364 8.196764 23 C 6.749431 10.108658 11.262222 6.771910 8.244795 24 C 6.283863 9.207832 9.951317 5.598034 7.363392 25 C 4.971696 7.898477 8.994512 4.464883 6.312555 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279862 6.181712 6.175749 4.913411 3.114795 33 H 6.212975 2.659726 5.877791 4.676253 2.126066 34 H 4.143984 4.754264 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050931 6.849784 37 H 4.411150 8.645031 11.383968 6.626864 7.504345 38 H 6.754000 10.702887 12.724774 8.014633 9.053491 39 H 7.106638 9.646529 9.796287 5.765424 7.683545 40 H 4.914381 7.286603 7.974255 3.589184 5.780594 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892007 43 H 7.266502 2.557343 4.498979 5.744434 5.025221 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623227 3.890638 6.706699 2.570729 2.056936 46 H 4.224706 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402252 3.902250 5.932043 48 H 4.648316 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802499 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289162 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008933 5.715818 15 C 5.692946 6.888727 3.133423 10.287275 6.727852 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457480 8.095982 2.300788 7.744513 7.710898 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877287 11.092825 6.465356 1.159306 9.986800 20 C 6.213902 8.285745 2.455675 5.377983 7.509304 21 C 7.218154 9.248106 3.729226 4.819467 8.471425 22 C 7.961575 10.073544 4.867495 3.501174 9.170384 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909105 9.155106 4.228731 3.501991 8.105982 25 C 6.045655 8.245101 2.849338 4.821079 7.314065 26 C 3.629064 4.166224 4.411393 11.314359 4.264330 27 C 4.008862 4.540350 5.169765 11.529891 4.474940 28 C 4.973200 4.961102 6.512328 12.854692 5.132517 29 C 5.561720 5.071183 7.179929 13.913672 5.583687 30 C 5.291030 4.729130 6.659035 13.743794 5.410219 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089707 12.471031 3.140215 34 H 3.489378 5.407938 1.967711 8.146242 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344546 8.953423 3.340411 7.705257 8.576553 37 H 7.610675 9.502788 4.075150 5.620154 8.844032 38 H 8.829017 10.891522 5.825491 3.482318 10.005536 39 H 7.090413 9.349036 4.862102 3.484375 8.221657 40 H 5.507883 7.693162 2.492084 5.632723 6.770232 41 H 3.959278 4.911735 4.922411 10.755423 4.542905 42 H 6.473394 5.757263 8.248441 14.921772 6.350106 43 H 6.046228 5.200225 7.413643 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636305 4.106706 45 H 2.614778 4.194881 2.694341 8.932810 3.811813 46 H 5.622781 7.071652 2.925243 9.532079 6.709868 47 H 6.653372 7.842077 3.442715 10.484598 7.719396 48 H 5.883873 6.795910 4.133243 11.228440 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683442 18 C 6.702960 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837626 8.883708 8.882137 9.192033 20 C 7.543899 5.242757 5.251221 4.913001 5.438436 21 C 8.528473 6.307844 6.508919 6.130994 6.725996 22 C 9.482945 7.379769 7.568375 7.321352 7.829942 23 C 9.563795 7.549674 7.587102 7.508783 7.869199 24 C 8.700025 6.689603 6.544524 6.558748 6.808086 25 C 7.654308 5.489390 5.290298 5.200560 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822678 4.937015 5.689063 37 H 8.702504 6.485007 6.814045 6.306310 7.010535 38 H 10.308098 8.251583 8.534821 8.253749 8.806348 39 H 9.005050 7.135474 6.874217 7.026174 7.143432 40 H 7.113630 4.984558 4.556722 4.566846 4.735476 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115616 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467764 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494495 7.725625 10.095579 8.029962 33 H 5.475625 7.186634 7.019940 11.443319 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662982 4.600183 9.537688 5.744840 45 H 2.630120 3.928234 3.453825 7.855861 4.313803 46 H 2.745225 4.783690 4.141554 8.473357 5.015232 47 H 2.699288 4.527011 4.395815 9.380733 5.560389 48 H 3.427759 5.713921 5.375399 10.150863 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002525 7.889280 6.678356 27 C 8.708349 9.621403 9.373715 8.144678 7.051943 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820788 11.835267 11.697761 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128461 9.088316 7.828913 32 H 8.952187 9.515736 9.234410 8.341200 7.701068 33 H 8.978928 10.029575 10.217151 9.383618 8.255807 34 H 5.152264 6.030230 5.847308 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289029 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901264 12.738035 11.530910 10.401180 43 H 10.988960 12.147510 12.255275 11.215600 9.954345 44 H 6.706755 7.877212 8.208356 7.448703 6.200806 45 H 5.307371 6.353996 6.568903 5.799396 4.633466 46 H 6.364357 7.339650 7.212893 6.060874 4.841200 47 H 6.750106 7.894856 8.043417 7.082292 5.781807 48 H 7.781495 8.868919 8.852968 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145817 5.725061 6.274647 6.269695 33 H 3.384834 4.294067 4.722407 4.435512 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324834 9.154275 10.513488 11.134173 10.470003 38 H 10.034896 10.648221 12.030648 12.830832 12.334617 39 H 8.106725 8.179946 9.477240 10.591411 10.541758 40 H 5.850892 6.104223 7.452405 8.450281 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728726 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007236 4.400767 3.492132 0.000000 36 H 7.762252 9.341171 8.022048 5.255949 5.199292 37 H 9.095786 9.397640 9.049954 5.699018 6.827652 38 H 10.983218 10.334266 10.833378 7.059773 8.936285 39 H 9.382286 8.349282 9.756963 4.968017 8.038921 40 H 7.071509 7.170715 7.728538 2.697866 5.585441 41 H 3.358203 5.068158 4.992423 3.153527 4.414105 42 H 3.376697 6.959482 5.209147 6.904069 5.946091 43 H 2.129267 6.949351 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254887 46 H 4.353082 7.437942 6.386797 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842505 2.509436 48 H 3.199725 7.599710 5.770389 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845889 10.140877 7.356128 5.430043 42 H 10.993070 12.212231 13.901588 11.573617 9.471831 43 H 9.607852 11.095343 13.061156 11.490809 9.186478 44 H 5.523336 6.715919 8.683771 7.987710 5.781730 45 H 4.825237 5.497334 7.203566 6.322984 4.276851 46 H 5.801268 6.804489 8.360302 6.285714 3.968414 47 H 5.430114 6.938917 8.819482 7.495926 5.128509 48 H 6.718462 8.073491 9.858029 7.989877 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769482820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371010781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000005 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000004740 0.000001676 2 9 0.000002549 0.000003769 0.000001749 3 9 -0.000002031 -0.000001725 -0.000000955 4 8 -0.000000861 -0.000001096 -0.000000509 5 7 0.000003950 -0.000001004 0.000000236 6 7 0.000003931 -0.000003140 -0.000000464 7 7 0.000006265 -0.000002536 0.000000091 8 7 -0.000001308 0.000000990 0.000000192 9 7 -0.000003353 -0.000006678 -0.000002900 10 6 0.000005311 -0.000003936 -0.000000562 11 6 0.000005469 -0.000000741 0.000000602 12 6 0.000002631 0.000000464 0.000000600 13 6 0.000000281 0.000000797 0.000000291 14 6 -0.000000900 0.000002729 0.000000824 15 6 -0.000003329 0.000002959 0.000000524 16 6 -0.000000790 0.000002655 0.000000797 17 6 -0.000000264 0.000003226 0.000001095 18 6 -0.000001038 0.000001289 0.000000366 19 6 -0.000002964 -0.000005319 -0.000002350 20 6 -0.000001542 -0.000000372 -0.000000425 21 6 -0.000000901 -0.000000305 -0.000000274 22 6 -0.000001423 -0.000001889 -0.000000896 23 6 -0.000002523 -0.000003626 -0.000001699 24 6 -0.000003082 -0.000003761 -0.000001870 25 6 -0.000002615 -0.000002147 -0.000001153 26 6 0.000000222 0.000000903 0.000000348 27 6 -0.000000926 -0.000000515 -0.000000310 28 6 -0.000000969 -0.000000310 -0.000000271 29 6 0.000000203 0.000001174 0.000000449 30 6 0.000001362 0.000002567 0.000001157 31 6 0.000001411 0.000002358 0.000001063 32 1 0.000005592 -0.000005623 -0.000001116 33 1 0.000005865 0.000000824 0.000001240 34 1 -0.000001100 -0.000000991 -0.000000541 35 1 -0.000000047 0.000004090 0.000001457 36 1 -0.000000058 0.000003893 0.000001379 37 1 -0.000000081 0.000001037 0.000000361 38 1 -0.000000939 -0.000001813 -0.000000808 39 1 -0.000003901 -0.000005120 -0.000002443 40 1 -0.000003051 -0.000002233 -0.000001278 41 1 -0.000001785 -0.000001733 -0.000000902 42 1 0.000000134 0.000001261 0.000000479 43 1 0.000002255 0.000003803 0.000001711 44 1 0.000003472 0.000001990 0.000001263 45 1 0.000002613 0.000000027 0.000000411 46 1 -0.000004188 0.000001589 -0.000000102 47 1 -0.000004139 0.000004355 0.000000895 48 1 -0.000003442 0.000003122 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006678 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 90 DE= 3.18D-12 DEPred=-1.83D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00238 0.00267 0.00299 0.00679 Eigenvalues --- 0.00832 0.01150 0.01416 0.01601 0.01693 Eigenvalues --- 0.01834 0.01898 0.01943 0.02108 0.02126 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02293 Eigenvalues --- 0.02307 0.02314 0.02325 0.02356 0.02516 Eigenvalues --- 0.02632 0.02781 0.03703 0.03973 0.04697 Eigenvalues --- 0.04771 0.04998 0.05416 0.05460 0.05597 Eigenvalues --- 0.05699 0.05914 0.05978 0.06526 0.06923 Eigenvalues --- 0.07580 0.08240 0.08415 0.09591 0.12929 Eigenvalues --- 0.14947 0.15105 0.15875 0.15905 0.15982 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16029 0.16080 0.16105 0.16703 0.17246 Eigenvalues --- 0.19261 0.19834 0.21260 0.22041 0.22067 Eigenvalues --- 0.22753 0.22903 0.23169 0.23813 0.23965 Eigenvalues --- 0.24476 0.24597 0.24696 0.24992 0.25018 Eigenvalues --- 0.25401 0.25614 0.25799 0.26583 0.27190 Eigenvalues --- 0.29536 0.29915 0.30528 0.31599 0.32458 Eigenvalues --- 0.33352 0.34042 0.34784 0.34963 0.35030 Eigenvalues --- 0.35069 0.35126 0.35352 0.35834 0.35940 Eigenvalues --- 0.35955 0.35993 0.36038 0.36063 0.36205 Eigenvalues --- 0.36387 0.36500 0.36596 0.36974 0.38372 Eigenvalues --- 0.39468 0.41181 0.41847 0.42452 0.42771 Eigenvalues --- 0.43104 0.43720 0.46157 0.46244 0.46611 Eigenvalues --- 0.46933 0.47319 0.47616 0.48022 0.48378 Eigenvalues --- 0.48843 0.49330 0.50338 0.52184 0.52711 Eigenvalues --- 0.53401 0.53672 0.54686 0.55644 0.60201 Eigenvalues --- 0.63557 0.67547 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.49665169D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08061651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23637 D6 -0.85902 0.00000 0.00000 0.00000 0.00000 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00000 0.00000 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.818318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102063 6.705072 2 9 0 -1.702572 11.028465 3.033270 3 9 0 2.318841 9.176367 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080202 11.285401 4.982139 6 7 0 2.363776 11.070284 5.335510 7 7 0 2.163346 13.021397 4.213840 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574655 4.013457 12.030598 10 6 0 2.969184 12.138491 4.854037 11 6 0 0.981862 12.445091 4.312207 12 6 0 0.046736 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237821 14 6 0 -1.257052 8.317688 4.394702 15 6 0 -1.259681 7.087758 3.486264 16 6 0 -1.426512 7.894091 5.823188 17 6 0 -2.170216 7.374775 8.071372 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819456 4.524349 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207129 6.275979 10.079606 22 6 0 0.688125 5.664701 10.935351 23 6 0 1.889298 5.153222 10.433611 24 6 0 2.179041 5.260857 9.070835 25 6 0 1.273948 5.871863 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175156 1.993053 28 6 0 1.315272 9.632007 0.691720 29 6 0 0.419274 10.535673 0.152276 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029089 12.288383 4.976024 33 1 0 0.044311 12.819363 3.936171 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084889 8.972549 4.124019 36 1 0 -2.727209 7.231672 8.980912 37 1 0 -1.123438 6.682025 10.483727 38 1 0 0.467967 5.586156 11.989921 39 1 0 3.106838 4.864823 8.684377 40 1 0 1.491699 5.950079 7.168668 41 1 0 1.938782 8.470469 2.379794 42 1 0 0.529074 10.867678 -0.869145 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907788 10.831032 5.207134 45 1 0 0.197762 9.919860 6.242131 46 1 0 -0.407913 6.452239 3.720861 47 1 0 -2.174117 6.514475 3.626849 48 1 0 -1.195171 7.385552 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381504 3.407042 5.619115 3.011395 0.000000 6 N 6.197992 4.673033 5.734224 3.115623 1.348595 7 N 7.487622 4.506756 5.763459 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570258 13.221959 9.008061 10.429968 10 C 7.361429 5.135431 5.788751 4.236681 2.076638 11 C 6.298618 3.293735 5.633371 4.137103 1.342893 12 C 3.966378 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753261 3.991307 5.464710 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475706 4.993798 5.949922 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172122 11.460047 12.314803 7.979497 9.425332 20 C 3.975685 7.546536 9.492248 4.775285 6.240490 21 C 4.688788 8.629793 10.860204 6.111149 7.261935 22 C 6.060153 9.845217 11.672920 6.988355 8.196751 23 C 6.749431 10.108663 11.262218 6.771909 8.244805 24 C 6.283861 9.207845 9.951321 5.598045 7.363424 25 C 4.971694 7.898490 8.994517 4.464896 6.312587 26 C 5.203095 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603984 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831202 2.344210 3.602362 4.780324 4.372403 31 C 5.528746 1.356124 4.054720 3.668715 3.338870 32 H 8.279842 6.181717 6.175756 4.913412 3.114795 33 H 6.212959 2.659727 5.877781 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130216 10.549190 6.050925 6.849765 37 H 4.411151 8.645013 11.383953 6.626844 7.504304 38 H 6.754001 10.702877 12.724760 8.014618 9.053466 39 H 7.106636 9.646550 9.796296 5.765443 7.683596 40 H 4.914378 7.286624 7.974268 3.589212 5.780648 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266496 2.557342 4.498978 5.744434 5.025224 44 H 3.697057 2.323004 6.408456 3.345426 2.051628 45 H 3.623206 3.890638 6.706699 2.570729 2.056936 46 H 4.224716 4.805286 5.410896 2.565153 5.211983 47 H 3.539181 4.577204 6.402255 3.902250 5.932043 48 H 4.648326 3.725418 4.679275 3.269538 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802512 12.009850 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857523 0.000000 11 C 2.201574 1.318223 5.760064 11.721288 2.082555 12 C 2.439447 3.586973 3.289168 9.912112 3.467110 13 C 3.200927 4.418588 2.955140 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008931 5.715819 15 C 5.692948 6.888727 3.133417 10.287262 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457462 8.095966 2.300788 7.744512 7.710880 18 C 5.734994 7.614980 1.376318 6.843998 7.039710 19 C 8.877298 11.092840 6.465355 1.159306 9.986814 20 C 6.213901 8.285747 2.455674 5.377982 7.509304 21 C 7.218127 9.248083 3.729223 4.819468 8.471398 22 C 7.961555 10.073528 4.867494 3.501175 9.170363 23 C 7.824793 10.033386 5.070902 2.586476 9.005098 24 C 6.909141 9.155143 4.228731 3.501991 8.106020 25 C 6.045690 8.245136 2.849339 4.821079 7.314101 26 C 3.629068 4.166224 4.411394 11.314361 4.264334 27 C 4.008868 4.540349 5.169765 11.529889 4.474943 28 C 4.973206 4.961101 6.512329 12.854690 5.132521 29 C 5.561726 5.071184 7.179929 13.913672 5.583693 30 C 5.291036 4.729133 6.659036 13.743797 5.410225 31 C 4.375676 4.264054 5.336796 12.506179 4.771147 32 H 2.094341 2.144582 6.878298 10.883378 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489380 5.407938 1.967712 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344524 8.953403 3.340411 7.705256 8.576530 37 H 7.610626 9.502741 4.075147 5.620155 8.843980 38 H 8.828983 10.891491 5.825489 3.482319 10.005500 39 H 7.090472 9.349095 4.862103 3.484375 8.221721 40 H 5.507947 7.693221 2.492086 5.632723 6.770296 41 H 3.959282 4.911731 4.922411 10.755419 4.542906 42 H 6.473401 5.757264 8.248441 14.921772 6.350112 43 H 6.046234 5.200229 7.413645 14.632965 6.069652 44 H 3.282811 3.900795 3.764371 10.636319 4.106706 45 H 2.614776 4.194881 2.694348 8.932824 3.811812 46 H 5.622783 7.071651 2.925234 9.532063 6.709869 47 H 6.653374 7.842078 3.442708 10.484582 7.719397 48 H 5.883877 6.795912 4.133237 11.228427 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055142 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730723 8.837637 8.883710 8.882135 9.192022 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528454 6.307830 6.508909 6.130991 6.725995 22 C 9.482933 7.379760 7.568368 7.321349 7.829939 23 C 9.563806 7.549683 7.587104 7.508781 7.869189 24 C 8.700058 6.689628 6.544535 6.558748 6.808069 25 C 7.654340 5.489416 5.290311 5.200560 5.507880 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015944 3.635034 2.525562 3.555353 3.568936 28 C 4.597013 4.770495 3.793368 4.696419 4.573079 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982523 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919648 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920464 5.584585 5.822672 4.937015 5.689070 37 H 8.702464 6.484976 6.814026 6.306305 7.010540 38 H 10.308073 8.251565 8.534809 8.253746 8.806348 39 H 9.005102 7.135513 6.874236 7.026174 7.143410 40 H 7.113683 4.984602 4.556747 4.566847 4.735452 41 H 4.521895 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094725 5.453754 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180246 4.173879 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429127 7.715332 32 H 7.056279 8.494475 7.725618 10.095592 8.029960 33 H 5.475623 7.186623 7.019939 11.443334 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682419 8.600891 13.557683 9.809165 44 H 3.045360 4.662971 4.600183 9.537701 5.744845 45 H 2.630117 3.928218 3.453822 7.855874 4.313807 46 H 2.745225 4.783695 4.141551 8.473342 5.015224 47 H 2.699288 4.527021 4.395814 9.380718 5.560383 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054904 9.002526 7.889290 6.678367 27 C 8.708340 9.621394 9.373714 8.144685 7.051951 28 C 10.085288 11.002945 10.737479 9.490133 8.418098 29 C 10.820779 11.835259 11.697760 10.510050 9.360676 30 C 10.278908 11.387219 11.410098 10.320394 9.088991 31 C 8.922690 10.050313 10.128463 9.088327 7.828924 32 H 8.952156 9.515712 9.234419 8.341240 7.701106 33 H 8.978913 10.029567 10.217163 9.383649 8.255836 34 H 5.152254 6.030222 5.847308 4.707383 3.523104 35 H 6.801947 8.063852 8.378088 7.511906 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090326 8.710370 7.424915 6.429678 42 H 11.895413 12.901256 12.738034 11.530917 10.401187 43 H 10.988951 12.147504 12.255277 11.215611 9.954355 44 H 6.706744 7.877207 8.208366 7.448728 6.200831 45 H 5.307355 6.353987 6.568914 5.799426 4.633497 46 H 6.364355 7.339644 7.212879 6.060853 4.841179 47 H 6.750110 7.894856 8.043404 7.082268 5.781784 48 H 7.781493 8.868914 8.852957 7.736332 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145823 5.725068 6.274655 6.269703 33 H 3.384829 4.294059 4.722398 4.435504 3.549187 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876130 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111972 37 H 8.324816 9.154259 10.513472 11.134157 10.469986 38 H 10.034884 10.648208 12.030635 12.830820 12.334606 39 H 8.106742 8.179960 9.477252 10.591425 10.541775 40 H 5.850913 6.104241 7.452420 8.450297 8.274855 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485752 5.324491 47 H 3.996331 4.612018 5.523569 5.913406 5.448333 48 H 2.664196 3.039435 3.796022 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762246 9.341147 8.022034 5.255944 5.199292 37 H 9.095769 9.397584 9.049920 5.699001 6.827648 38 H 10.983207 10.334224 10.833359 7.059760 8.936283 39 H 9.382304 8.349351 9.757009 4.968034 8.038924 40 H 7.071528 7.170783 7.728585 2.697895 5.585444 41 H 3.358203 5.068162 4.992415 3.153526 4.414106 42 H 3.376697 6.959491 5.209139 6.904069 5.946091 43 H 2.129267 6.949359 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707846 2.392762 3.254887 46 H 4.353083 7.437943 6.386794 2.556853 3.053973 47 H 4.501038 8.581262 6.690943 3.842501 2.509436 48 H 3.199727 7.599714 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845872 10.140863 7.356140 5.430061 42 H 10.993068 12.212215 13.901575 11.573630 9.471845 43 H 9.607847 11.095326 13.061145 11.490827 9.186495 44 H 5.523322 6.715892 8.683757 7.987746 5.781769 45 H 4.825218 5.497298 7.203547 6.323028 4.276903 46 H 5.801275 6.804494 8.360300 6.285686 3.968383 47 H 5.430127 6.938932 8.819487 7.495894 5.128472 48 H 6.718468 8.073494 9.858027 7.989857 5.623895 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437562 6.188005 4.651098 4.329900 47 H 4.721970 6.817006 6.074851 4.767971 4.905319 48 H 3.316999 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770293326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371821268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3058 756. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000004729 0.000001704 2 9 0.000002553 0.000003769 0.000001750 3 9 -0.000002091 -0.000001705 -0.000000908 4 8 -0.000000796 -0.000001021 -0.000000565 5 7 0.000004148 -0.000001139 0.000000310 6 7 0.000003847 -0.000003096 -0.000000540 7 7 0.000006369 -0.000002515 0.000000097 8 7 -0.000001319 0.000001057 0.000000174 9 7 -0.000003431 -0.000006616 -0.000002965 10 6 0.000005237 -0.000003973 -0.000000570 11 6 0.000005422 -0.000000716 0.000000645 12 6 0.000002660 0.000000566 0.000000605 13 6 0.000000200 0.000000616 0.000000345 14 6 -0.000000882 0.000002808 0.000000827 15 6 -0.000003344 0.000002954 0.000000498 16 6 -0.000000664 0.000002559 0.000000925 17 6 -0.000000367 0.000003211 0.000001135 18 6 -0.000000964 0.000001354 0.000000156 19 6 -0.000002775 -0.000005445 -0.000002187 20 6 -0.000001510 -0.000000404 -0.000000380 21 6 -0.000000975 -0.000000299 -0.000000268 22 6 -0.000001570 -0.000001859 -0.000000859 23 6 -0.000002490 -0.000003635 -0.000001774 24 6 -0.000003035 -0.000003723 -0.000001943 25 6 -0.000002615 -0.000002097 -0.000001199 26 6 0.000000293 0.000000830 0.000000382 27 6 -0.000000858 -0.000000538 -0.000000362 28 6 -0.000000875 -0.000000361 -0.000000307 29 6 0.000000189 0.000001157 0.000000458 30 6 0.000001354 0.000002605 0.000001103 31 6 0.000001282 0.000002495 0.000001063 32 1 0.000005584 -0.000005630 -0.000001119 33 1 0.000005796 0.000000850 0.000001203 34 1 -0.000001141 -0.000001029 -0.000000494 35 1 -0.000000043 0.000004106 0.000001446 36 1 -0.000000090 0.000003905 0.000001381 37 1 -0.000000075 0.000000969 0.000000356 38 1 -0.000000960 -0.000001857 -0.000000765 39 1 -0.000003868 -0.000005093 -0.000002436 40 1 -0.000003032 -0.000002207 -0.000001247 41 1 -0.000001809 -0.000001737 -0.000000905 42 1 0.000000131 0.000001266 0.000000469 43 1 0.000002272 0.000003798 0.000001720 44 1 0.000003425 0.000001986 0.000001267 45 1 0.000002610 0.000000019 0.000000416 46 1 -0.000004176 0.000001586 -0.000000079 47 1 -0.000004138 0.000004365 0.000000888 48 1 -0.000003449 0.000003132 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000052 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 91 DE= -3.23D-11 DEPred=-4.82D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00258 0.00273 0.00356 0.00688 Eigenvalues --- 0.00842 0.01149 0.01406 0.01587 0.01693 Eigenvalues --- 0.01834 0.01893 0.01941 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02326 0.02348 0.02515 Eigenvalues --- 0.02625 0.02778 0.03709 0.03975 0.04693 Eigenvalues --- 0.04839 0.04991 0.05418 0.05463 0.05599 Eigenvalues --- 0.05701 0.05894 0.06002 0.06525 0.06912 Eigenvalues --- 0.07561 0.08188 0.08447 0.09592 0.12916 Eigenvalues --- 0.14959 0.15161 0.15885 0.15909 0.15983 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16019 Eigenvalues --- 0.16030 0.16082 0.16115 0.16735 0.17254 Eigenvalues --- 0.19258 0.19796 0.21370 0.22038 0.22058 Eigenvalues --- 0.22717 0.22902 0.23151 0.23817 0.23961 Eigenvalues --- 0.24477 0.24580 0.24697 0.24991 0.25019 Eigenvalues --- 0.25403 0.25622 0.25805 0.26551 0.27257 Eigenvalues --- 0.29567 0.29931 0.30525 0.31605 0.32516 Eigenvalues --- 0.33358 0.34048 0.34777 0.34965 0.35030 Eigenvalues --- 0.35083 0.35131 0.35348 0.35833 0.35940 Eigenvalues --- 0.35955 0.35993 0.36038 0.36066 0.36207 Eigenvalues --- 0.36388 0.36500 0.36596 0.36976 0.38278 Eigenvalues --- 0.39494 0.41212 0.41839 0.42412 0.42773 Eigenvalues --- 0.43114 0.43736 0.46153 0.46246 0.46630 Eigenvalues --- 0.46914 0.47319 0.47620 0.48009 0.48378 Eigenvalues --- 0.48843 0.49373 0.50417 0.52129 0.52708 Eigenvalues --- 0.53416 0.53689 0.54697 0.55627 0.60184 Eigenvalues --- 0.63566 0.67374 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.05474436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53835215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000439 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.862587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902097 8.101989 6.705049 2 9 0 -1.702550 11.028499 3.033300 3 9 0 2.318793 9.176347 -0.076763 4 8 0 1.178275 8.316373 4.488211 5 7 0 1.080246 11.285371 4.982133 6 7 0 2.363825 11.070222 5.335465 7 7 0 2.163404 13.021359 4.213834 8 7 0 -0.479515 7.326005 6.511645 9 7 0 3.574678 4.013555 12.030641 10 6 0 2.969242 12.138426 4.853994 11 6 0 0.981911 12.445074 4.312222 12 6 0 0.046768 10.313264 5.239725 13 6 0 0.063702 9.133607 4.237817 14 6 0 -1.257064 8.317701 4.394706 15 6 0 -1.259725 7.087779 3.486255 16 6 0 -1.426520 7.894089 5.823188 17 6 0 -2.170249 7.374702 8.071348 18 6 0 -0.876691 7.028103 7.795295 19 6 0 2.819474 4.524426 11.314634 20 6 0 0.069470 6.386036 8.712876 21 6 0 -0.207191 6.275887 10.079591 22 6 0 0.688072 5.664633 10.935345 23 6 0 1.889307 5.153272 10.433634 24 6 0 2.179102 5.260998 9.070877 25 6 0 1.274001 5.871977 8.223284 26 6 0 0.190963 9.630618 2.810350 27 6 0 1.220293 9.175141 1.993037 28 6 0 1.315241 9.632001 0.691707 29 6 0 0.419256 10.535690 0.152280 30 6 0 -0.609692 11.000333 0.959610 31 6 0 -0.701802 10.541735 2.258292 32 1 0 4.029154 12.288294 4.975954 33 1 0 0.044358 12.819375 3.936222 34 1 0 0.998552 7.859053 5.327133 35 1 0 -2.084893 8.972578 4.124039 36 1 0 -2.727252 7.231567 8.980876 37 1 0 -1.123550 6.681838 10.483692 38 1 0 0.467871 5.586016 11.989901 39 1 0 3.106948 4.865056 8.684440 40 1 0 1.491796 5.950263 7.168714 41 1 0 1.938747 8.470437 2.379764 42 1 0 0.529052 10.867701 -0.869140 43 1 0 -1.335765 11.712419 0.596555 44 1 0 -0.907747 10.831034 5.207153 45 1 0 0.197800 9.919836 6.242131 46 1 0 -0.407953 6.452254 3.720822 47 1 0 -2.174160 6.514499 3.626861 48 1 0 -1.195244 7.385583 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846145 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648631 4.215631 4.783233 0.000000 5 N 5.381581 3.407035 5.619111 3.011398 0.000000 6 N 6.198073 4.673019 5.734196 3.115615 1.348595 7 N 7.487700 4.506745 5.763461 4.814837 2.185673 8 N 2.551169 5.225243 7.393335 2.797031 4.522040 9 N 9.328764 12.570231 13.221985 9.008065 10.429907 10 C 7.361511 5.135416 5.788727 4.236679 2.076638 11 C 6.298692 3.293729 5.633384 4.137113 1.342892 12 C 3.966449 2.905166 5.892344 2.415089 1.442021 13 C 3.993425 2.856768 4.868557 1.404578 2.493483 14 C 2.844355 3.065993 5.789478 2.437134 3.822977 15 C 3.753218 3.991308 5.464705 2.908127 5.033179 16 C 1.731540 4.205259 7.104996 2.957270 4.300238 17 C 1.712110 6.241066 9.475712 4.993819 5.949983 18 C 2.538531 6.273899 8.763296 4.101138 5.465145 19 C 8.172124 11.460024 12.314827 7.979501 9.425278 20 C 3.975686 7.546529 9.492262 4.775295 6.240481 21 C 4.688785 8.629811 10.860238 6.111189 7.261991 22 C 6.060151 9.845225 11.672956 6.988388 8.196782 23 C 6.749432 10.108644 11.262239 6.771915 8.244762 24 C 6.283866 9.207803 9.951320 5.598017 7.363314 25 C 4.971699 7.898450 8.994511 4.464863 6.312483 26 C 5.203115 2.364142 3.615168 2.348881 2.871527 27 C 6.352072 3.613875 2.343240 2.639156 3.661609 28 C 7.502477 4.066980 1.343608 4.020333 4.603978 29 C 7.739062 3.611814 2.347022 4.929683 4.932181 30 C 6.831222 2.344210 3.602363 4.780324 4.372394 31 C 5.528771 1.356124 4.054720 3.668715 3.338862 32 H 8.279925 6.181700 6.175718 4.913406 3.114795 33 H 6.213029 2.659734 5.877818 4.676268 2.126067 34 H 4.144000 4.754262 5.716676 0.972230 3.444612 35 H 2.843828 2.358540 6.089393 3.348357 4.012910 36 H 2.442866 7.130243 10.549197 6.050949 6.849841 37 H 4.411146 8.645059 11.384002 6.626907 7.504425 38 H 6.753997 10.702899 12.724809 8.014666 9.053533 39 H 7.106642 9.646486 9.796280 5.765389 7.683427 40 H 4.914388 7.286562 7.974238 3.589132 5.780475 41 H 6.502124 4.497759 2.584041 2.246687 3.928512 42 H 8.763006 4.498326 2.586834 5.969252 5.891999 43 H 7.266519 2.557343 4.498979 5.744433 5.025213 44 H 3.697135 2.323002 6.408456 3.345427 2.051627 45 H 3.623289 3.890637 6.706698 2.570732 2.056938 46 H 4.224688 4.805277 5.410867 2.565141 5.211973 47 H 3.539105 4.577219 6.402256 3.902242 5.932044 48 H 4.648281 3.725415 4.679285 3.269554 5.180951 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846355 6.685957 0.000000 9 N 9.802454 12.009775 7.607110 0.000000 10 C 1.318864 1.356005 6.148262 10.857455 0.000000 11 C 2.201574 1.318223 5.760043 11.721217 2.082555 12 C 2.439448 3.586974 3.289144 9.912064 3.467111 13 C 3.200918 4.418590 2.955132 9.963433 4.225017 14 C 4.644592 5.818652 2.463630 10.008941 5.715815 15 C 5.692938 6.888727 3.133443 10.287314 6.727845 16 C 4.969146 6.462699 1.301349 8.865833 6.186797 17 C 6.457535 8.096030 2.300788 7.744514 7.710953 18 C 5.735018 7.614995 1.376318 6.844000 7.039733 19 C 8.877248 11.092775 6.465359 1.159305 9.986756 20 C 6.213902 8.285738 2.455676 5.377984 7.509303 21 C 7.218207 9.248147 3.729229 4.819468 8.471478 22 C 7.961609 10.073566 4.867498 3.501175 9.170418 23 C 7.824756 10.033336 5.070906 2.586476 9.005055 24 C 6.909017 9.155016 4.228731 3.501992 8.105889 25 C 6.045575 8.245022 2.849338 4.821080 7.313982 26 C 3.629048 4.166223 4.411391 11.314357 4.264318 27 C 4.008843 4.540352 5.169766 11.529900 4.474925 28 C 4.973178 4.961100 6.512331 12.854704 5.132497 29 C 5.561697 5.071176 7.179930 13.913676 5.583664 30 C 5.291011 4.729121 6.659034 13.743789 5.410199 31 C 4.375656 4.264046 5.336792 12.506167 4.771127 32 H 2.094341 2.144582 6.878282 10.883311 1.077380 33 H 3.224491 2.146678 6.089693 12.470976 3.140214 34 H 3.489362 5.407931 1.967713 8.146245 4.735030 35 H 5.065448 5.869304 3.314982 10.914990 6.008304 36 H 7.344615 8.953485 3.340410 7.705257 8.576623 37 H 7.610779 9.502879 4.075155 5.620154 8.844139 38 H 8.829082 10.891573 5.825495 3.482319 10.005603 39 H 7.090272 9.348897 4.862101 3.484377 8.221508 40 H 5.507742 7.693034 2.492082 5.632723 6.770091 41 H 3.959261 4.911739 4.922414 10.755440 4.542893 42 H 6.473370 5.757254 8.248442 14.921779 6.350081 43 H 6.046209 5.200213 7.413642 14.632951 6.069625 44 H 3.282813 3.900792 3.764347 10.636265 4.106706 45 H 2.614785 4.194882 2.694319 8.932766 3.811818 46 H 5.622763 7.071639 2.925278 9.532140 6.709849 47 H 6.653364 7.842081 3.442723 10.484626 7.719391 48 H 5.883874 6.795919 4.133265 11.228491 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696277 2.529092 1.560365 0.000000 15 C 5.865813 3.896836 2.549846 1.529051 0.000000 16 C 5.366099 2.891957 2.504111 1.499575 2.477744 17 C 7.055197 4.644179 4.772866 3.903953 4.683424 18 C 6.702967 4.263331 4.239474 3.656741 4.326443 19 C 10.730660 8.837593 8.883702 8.882145 9.192070 20 C 7.543888 5.242748 5.251222 4.913005 5.438453 21 C 8.528504 6.307869 6.508938 6.131000 6.726000 22 C 9.482957 7.379778 7.568389 7.321358 7.829956 23 C 9.563756 7.549646 7.587098 7.508789 7.869231 24 C 8.699943 6.689541 6.544501 6.558754 6.808132 25 C 7.654236 5.489331 5.290274 5.200564 5.507939 26 C 3.286697 2.527579 1.516864 2.516092 3.004559 27 C 4.015956 3.635033 2.525562 3.555350 3.568932 28 C 4.597023 4.770494 3.793368 4.696417 4.573075 29 C 4.611664 5.105910 4.334036 5.072248 5.081580 30 C 3.982522 4.384335 3.832071 4.406301 4.702612 31 C 3.267448 3.082450 2.547026 3.133514 3.707962 32 H 3.122629 4.453057 5.120713 6.636833 7.565500 33 H 1.077257 2.824840 3.698137 4.708394 5.895277 34 H 4.697010 2.633758 1.919646 2.483461 3.013887 35 H 4.636694 2.754301 2.157624 1.089691 2.154097 36 H 7.920535 5.584644 5.822697 4.937013 5.689040 37 H 8.702580 6.485067 6.814081 6.306317 7.010525 38 H 10.308136 8.251610 8.534844 8.253756 8.806354 39 H 9.004929 7.135386 6.874179 7.026178 7.143491 40 H 7.113515 4.984464 4.556675 4.566850 4.735538 41 H 4.521910 3.892938 2.721754 3.781074 3.655993 42 H 5.435043 6.152904 5.413376 6.115618 6.037963 43 H 4.440111 5.042624 4.676277 5.094728 5.453755 44 H 2.641370 1.086391 2.182793 2.664382 4.134892 45 H 3.273561 1.087388 2.157177 2.845425 4.211861 46 H 6.180240 4.173875 2.771172 2.157545 1.088315 47 H 6.752942 4.686626 3.498717 2.163837 1.088398 48 H 5.817126 4.236193 2.805024 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716156 6.598508 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714054 3.015631 2.496411 3.708590 1.398779 22 C 5.964572 4.392814 3.763967 2.446795 2.417118 23 C 6.305791 5.195685 4.257531 1.427171 2.791509 24 C 5.520975 4.937981 3.753351 2.446847 2.417524 25 C 4.140315 3.760868 2.478967 3.709558 1.398160 26 C 3.835229 6.192138 5.723866 10.261828 6.736608 27 C 4.828745 7.189105 6.532482 10.539388 7.366121 28 C 6.072042 8.467771 7.876917 11.882618 8.742276 29 C 6.522588 8.911174 8.508721 12.903274 9.519758 30 C 5.828409 8.133717 7.910530 12.685546 9.047990 31 C 4.499304 6.780712 6.560076 11.429117 7.715332 32 H 7.056289 8.494553 7.725645 10.095535 8.029964 33 H 5.475634 7.186669 7.019943 11.443269 8.012796 34 H 2.475535 4.219788 3.209180 7.091238 3.807391 35 H 2.117475 4.259312 4.326529 9.774637 5.691125 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825105 2.719383 2.721822 4.570812 2.155594 38 H 6.851588 5.051151 4.634887 2.667020 3.396712 39 H 6.157445 5.875629 4.619386 2.667693 3.397125 40 H 3.755725 4.031668 2.676579 4.580872 2.144142 41 H 4.849162 7.104830 6.271762 9.807068 6.924394 42 H 7.579834 9.970937 9.580765 13.925786 10.588275 43 H 6.473452 8.682435 8.600897 13.557672 9.809164 44 H 3.045369 4.663020 4.600188 9.537652 5.744828 45 H 2.630129 3.928282 3.453834 7.855820 4.313791 46 H 2.745234 4.783688 4.141576 8.473416 5.015268 47 H 2.699276 4.526967 4.395801 9.380758 5.560389 48 H 3.427758 5.713903 5.375407 10.150911 6.475477 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404327 1.382359 0.000000 26 C 8.015897 9.054927 9.002525 7.889263 6.678339 27 C 8.708372 9.621425 9.373724 8.144670 7.051933 28 C 10.085319 11.002976 10.737491 9.490122 8.418084 29 C 10.820807 11.835285 11.697766 10.510034 9.360658 30 C 10.278932 11.387238 11.410095 10.320368 9.088966 31 C 8.922714 10.050330 10.128455 9.088295 7.828893 32 H 8.952249 9.515779 9.234379 8.341102 7.700983 33 H 8.978947 10.029578 10.217110 9.383543 8.255741 34 H 5.152290 6.030251 5.847312 4.707357 3.523072 35 H 6.801949 8.063853 8.378088 7.511903 6.140009 36 H 2.910534 4.235525 5.267109 5.288058 4.293304 37 H 1.080652 2.126186 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289055 9.090363 8.710388 7.424908 6.429666 42 H 11.895441 12.901282 12.738041 11.530903 10.401172 43 H 10.988973 12.147519 12.255269 11.215581 9.954327 44 H 6.706772 7.877216 8.208325 7.448644 6.200751 45 H 5.307399 6.354005 6.568869 5.799322 4.633394 46 H 6.364381 7.339684 7.212947 6.060943 4.841266 47 H 6.750084 7.894846 8.043436 7.082335 5.781847 48 H 7.781505 8.868940 8.853009 7.736403 6.466839 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146337 5.145796 5.725032 6.274616 6.269669 33 H 3.384855 4.294092 4.722433 4.435536 3.549213 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948632 4.037527 36 H 7.235110 8.257754 9.529646 9.937900 9.111990 37 H 8.324868 9.154310 10.513522 11.134204 10.470033 38 H 10.034921 10.648251 12.030678 12.830858 12.334638 39 H 8.106694 8.179926 9.477224 10.591390 10.541729 40 H 5.850856 6.104194 7.452381 8.450256 8.274807 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234492 4.261352 45 H 3.443953 4.433381 5.669103 6.124917 5.452022 46 H 3.360009 3.612554 4.717598 5.485729 5.324473 47 H 3.996336 4.612018 5.523573 5.913417 5.448348 48 H 2.664204 3.039447 3.796031 4.215353 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728708 0.000000 33 H 2.925721 4.152311 0.000000 34 H 4.416534 5.378294 5.239266 0.000000 35 H 2.802893 7.007232 4.400776 3.492135 0.000000 36 H 7.762268 9.341247 8.022091 5.255968 5.199289 37 H 9.095817 9.397760 9.050013 5.699057 6.827654 38 H 10.983237 10.334347 10.833402 7.059802 8.936285 39 H 9.382252 8.349120 9.756856 4.967984 8.038919 40 H 7.071473 7.170566 7.728440 2.697812 5.585440 41 H 3.358204 5.068139 4.992448 3.153528 4.414105 42 H 3.376697 6.959448 5.209170 6.904070 5.946094 43 H 2.129267 6.949325 3.779346 6.532674 4.528915 44 H 2.970166 5.152674 2.544655 3.532851 2.452074 45 H 4.131224 4.678896 3.707841 2.392750 3.254888 46 H 4.353068 7.437919 6.386800 2.556869 3.053972 47 H 4.501050 8.581251 6.690963 3.842506 2.509443 48 H 3.199728 7.599710 5.770409 3.655844 2.478262 36 37 38 39 40 36 H 0.000000 37 H 2.265506 0.000000 38 H 4.687311 2.449920 0.000000 39 H 6.302868 4.943189 4.290755 0.000000 40 H 4.767184 4.285361 4.942160 2.466539 0.000000 41 H 8.178082 8.845925 10.140912 7.356114 5.430017 42 H 10.993079 12.212262 13.901614 11.573599 9.471809 43 H 9.607867 11.095371 13.061173 11.490777 9.186447 44 H 5.523382 6.715971 8.683790 7.987628 5.781648 45 H 4.825292 5.497403 7.203596 6.322881 4.276739 46 H 5.801262 6.804498 8.360329 6.285796 3.968501 47 H 5.430063 6.938870 8.819459 7.495991 5.128579 48 H 6.718437 8.073485 9.858042 7.989947 5.623982 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243962 4.713560 0.000000 45 H 4.477670 7.181806 6.118635 1.767398 0.000000 46 H 3.373204 6.437539 6.187990 4.651095 4.329903 47 H 4.721964 6.817019 6.074869 4.767976 4.905319 48 H 3.317015 5.104612 4.705760 4.427637 4.775945 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389740 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4765248834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4366776909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000001 -0.000030 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 933 664. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004801 0.000001721 2 9 0.000002524 0.000003729 0.000001731 3 9 -0.000002196 -0.000001632 -0.000000823 4 8 -0.000001070 -0.000000794 -0.000000293 5 7 0.000004179 -0.000001407 0.000000293 6 7 0.000003785 -0.000003121 -0.000000510 7 7 0.000006181 -0.000002606 -0.000000170 8 7 -0.000001076 0.000001003 0.000000136 9 7 -0.000003269 -0.000006705 -0.000002856 10 6 0.000005243 -0.000004045 -0.000000509 11 6 0.000005588 -0.000000221 0.000000987 12 6 0.000002701 0.000000626 0.000000492 13 6 0.000000621 0.000000579 0.000000322 14 6 -0.000001004 0.000002754 0.000000952 15 6 -0.000003264 0.000002978 0.000000381 16 6 -0.000001155 0.000002586 0.000000630 17 6 -0.000000357 0.000003245 0.000001238 18 6 -0.000001089 0.000001295 0.000000200 19 6 -0.000003342 -0.000005127 -0.000002624 20 6 -0.000001491 -0.000000363 -0.000000304 21 6 -0.000000907 -0.000000327 -0.000000216 22 6 -0.000001212 -0.000001934 -0.000000911 23 6 -0.000002389 -0.000003721 -0.000001667 24 6 -0.000003134 -0.000003806 -0.000001659 25 6 -0.000002479 -0.000002139 -0.000001157 26 6 0.000000088 0.000000795 0.000000202 27 6 -0.000000934 -0.000000423 -0.000000350 28 6 -0.000000612 -0.000000460 -0.000000430 29 6 0.000000010 0.000001171 0.000000494 30 6 0.000001338 0.000002579 0.000001122 31 6 0.000001539 0.000002414 0.000001101 32 1 0.000005564 -0.000005610 -0.000001063 33 1 0.000005793 0.000000651 0.000001079 34 1 -0.000001115 -0.000001014 -0.000000574 35 1 -0.000000001 0.000004092 0.000001458 36 1 -0.000000091 0.000003876 0.000001389 37 1 -0.000000085 0.000001066 0.000000361 38 1 -0.000000939 -0.000001810 -0.000000841 39 1 -0.000003956 -0.000005121 -0.000002438 40 1 -0.000003104 -0.000002237 -0.000001285 41 1 -0.000001819 -0.000001741 -0.000000913 42 1 0.000000144 0.000001268 0.000000445 43 1 0.000002271 0.000003799 0.000001708 44 1 0.000003391 0.000001872 0.000001330 45 1 0.000002681 0.000000078 0.000000420 46 1 -0.000004227 0.000001547 -0.000000022 47 1 -0.000004164 0.000004410 0.000000824 48 1 -0.000003418 0.000003149 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000081 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 92 DE= 1.30D-10 DEPred=-4.86D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00232 0.00265 0.00287 0.00669 Eigenvalues --- 0.00834 0.01151 0.01418 0.01597 0.01693 Eigenvalues --- 0.01838 0.01900 0.01942 0.02108 0.02125 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02269 0.02281 0.02294 Eigenvalues --- 0.02308 0.02314 0.02327 0.02354 0.02524 Eigenvalues --- 0.02637 0.02780 0.03704 0.03977 0.04697 Eigenvalues --- 0.04772 0.05003 0.05413 0.05459 0.05598 Eigenvalues --- 0.05699 0.05920 0.05987 0.06529 0.06928 Eigenvalues --- 0.07581 0.08263 0.08411 0.09590 0.12939 Eigenvalues --- 0.14963 0.15093 0.15875 0.15907 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16019 Eigenvalues --- 0.16027 0.16081 0.16103 0.16710 0.17246 Eigenvalues --- 0.19268 0.19840 0.21227 0.22040 0.22072 Eigenvalues --- 0.22759 0.22897 0.23164 0.23813 0.23972 Eigenvalues --- 0.24474 0.24591 0.24691 0.24993 0.25016 Eigenvalues --- 0.25398 0.25625 0.25795 0.26593 0.27178 Eigenvalues --- 0.29546 0.29911 0.30523 0.31607 0.32473 Eigenvalues --- 0.33363 0.34047 0.34790 0.34963 0.35030 Eigenvalues --- 0.35065 0.35124 0.35352 0.35834 0.35943 Eigenvalues --- 0.35956 0.35993 0.36038 0.36062 0.36203 Eigenvalues --- 0.36387 0.36501 0.36603 0.36981 0.38386 Eigenvalues --- 0.39505 0.41252 0.41654 0.42405 0.42783 Eigenvalues --- 0.43109 0.43723 0.46145 0.46233 0.46610 Eigenvalues --- 0.46934 0.47320 0.47617 0.48018 0.48366 Eigenvalues --- 0.48843 0.49331 0.50311 0.52205 0.52728 Eigenvalues --- 0.53410 0.53677 0.54691 0.55643 0.60198 Eigenvalues --- 0.63556 0.67561 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.19947877D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50876 0.49124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 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0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.094013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902078 8.102035 6.705065 2 9 0 -1.702560 11.028482 3.033283 3 9 0 2.318816 9.176351 -0.076748 4 8 0 1.178282 8.316391 4.488226 5 7 0 1.080223 11.285389 4.982135 6 7 0 2.363799 11.070258 5.335490 7 7 0 2.163375 13.021380 4.213834 8 7 0 -0.479515 7.325997 6.511642 9 7 0 3.574665 4.013496 12.030615 10 6 0 2.969212 12.138463 4.854017 11 6 0 0.981886 12.445083 4.312211 12 6 0 0.046752 10.313273 5.239723 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257057 8.317697 4.394705 15 6 0 -1.259703 7.087770 3.486261 16 6 0 -1.426516 7.894093 5.823190 17 6 0 -2.170230 7.374747 8.071364 18 6 0 -0.876682 7.028118 7.795300 19 6 0 2.819464 4.524380 11.314613 20 6 0 0.069475 6.386038 8.712875 21 6 0 -0.207163 6.275924 10.079598 22 6 0 0.688095 5.664655 10.935346 23 6 0 1.889302 5.153242 10.433621 24 6 0 2.179075 5.260934 9.070856 25 6 0 1.273979 5.871929 8.223270 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175147 1.993045 28 6 0 1.315256 9.631999 0.691713 29 6 0 0.419264 10.535675 0.152276 30 6 0 -0.609693 11.000313 0.959598 31 6 0 -0.701804 10.541723 2.258283 32 1 0 4.029120 12.288344 4.975993 33 1 0 0.044334 12.819366 3.936188 34 1 0 0.998553 7.859063 5.327142 35 1 0 -2.084890 8.972566 4.124030 36 1 0 -2.727227 7.231630 8.980899 37 1 0 -1.123501 6.681914 10.483709 38 1 0 0.467912 5.586065 11.989908 39 1 0 3.106900 4.864953 8.684409 40 1 0 1.491756 5.950189 7.168694 41 1 0 1.938765 8.470451 2.379781 42 1 0 0.529060 10.867680 -0.869145 43 1 0 -1.335771 11.712389 0.596536 44 1 0 -0.907768 10.831034 5.207143 45 1 0 0.197782 9.919851 6.242131 46 1 0 -0.407939 6.452242 3.720851 47 1 0 -2.174144 6.514495 3.626849 48 1 0 -1.195197 7.385568 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381538 3.407038 5.619115 3.011396 0.000000 6 N 6.198028 4.673027 5.734216 3.115620 1.348595 7 N 7.487657 4.506750 5.763463 4.814833 2.185673 8 N 2.551168 5.225248 7.393332 2.797032 4.522052 9 N 9.328763 12.570247 13.221969 9.008062 10.429943 10 C 7.361465 5.135424 5.788745 4.236680 2.076638 11 C 6.298651 3.293731 5.633379 4.137106 1.342893 12 C 3.966410 2.905167 5.892345 2.415087 1.442020 13 C 3.993409 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753242 3.991306 5.464706 2.908129 5.033180 16 C 1.731539 4.205255 7.104996 2.957268 4.300232 17 C 1.712111 6.241054 9.475708 4.993807 5.949950 18 C 2.538531 6.273898 8.763291 4.101130 5.465138 19 C 8.172123 11.460038 12.314812 7.979498 9.425310 20 C 3.975686 7.546533 9.492253 4.775289 6.240487 21 C 4.688787 8.629807 10.860222 6.111171 7.261971 22 C 6.060152 9.845226 11.672938 6.988372 8.196776 23 C 6.749432 10.108655 11.262226 6.771911 8.244787 24 C 6.283864 9.207822 9.951316 5.598027 7.363367 25 C 4.971697 7.898467 8.994509 4.464874 6.312530 26 C 5.203104 2.364142 3.615168 2.348882 2.871530 27 C 6.352067 3.613875 2.343239 2.639158 3.661612 28 C 7.502473 4.066980 1.343607 4.020335 4.603983 29 C 7.739054 3.611813 2.347022 4.929685 4.932188 30 C 6.831210 2.344210 3.602362 4.780324 4.372401 31 C 5.528757 1.356124 4.054720 3.668715 3.338867 32 H 8.279878 6.181709 6.175746 4.913410 3.114795 33 H 6.212990 2.659726 5.877795 4.676255 2.126066 34 H 4.143987 4.754263 5.716675 0.972230 3.444620 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442866 7.130228 10.549193 6.050935 6.849799 37 H 4.411149 8.645045 11.383981 6.626880 7.504378 38 H 6.753999 10.702896 12.724786 8.014645 9.053513 39 H 7.106639 9.646513 9.796280 5.765409 7.683505 40 H 4.914384 7.286586 7.974245 3.589162 5.780550 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892007 43 H 7.266506 2.557343 4.498978 5.744434 5.025221 44 H 3.697091 2.323004 6.408458 3.345426 2.051628 45 H 3.623244 3.890638 6.706699 2.570729 2.056936 46 H 4.224698 4.805285 5.410890 2.565154 5.211983 47 H 3.539150 4.577204 6.402250 3.902251 5.932043 48 H 4.648309 3.725416 4.679270 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685968 0.000000 9 N 9.802488 12.009819 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857495 0.000000 11 C 2.201574 1.318223 5.760055 11.721259 2.082555 12 C 2.439447 3.586973 3.289157 9.912092 3.467110 13 C 3.200924 4.418589 2.955136 9.963438 4.225021 14 C 4.644596 5.818651 2.463628 10.008936 5.715818 15 C 5.692945 6.888726 3.133429 10.287286 6.727850 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457494 8.095995 2.300788 7.744513 7.710912 18 C 5.735005 7.614987 1.376318 6.843999 7.039721 19 C 8.877278 11.092814 6.465357 1.159306 9.986790 20 C 6.213902 8.285744 2.455675 5.377983 7.509304 21 C 7.218175 9.248125 3.729227 4.819468 8.471447 22 C 7.961590 10.073558 4.867497 3.501175 9.170400 23 C 7.824778 10.033367 5.070904 2.586476 9.005081 24 C 6.909076 9.155077 4.228731 3.501991 8.105951 25 C 6.045626 8.245073 2.849337 4.821079 7.314035 26 C 3.629061 4.166223 4.411392 11.314359 4.264328 27 C 4.008860 4.540351 5.169765 11.529893 4.474938 28 C 4.973198 4.961103 6.512329 12.854695 5.132515 29 C 5.561718 5.071183 7.179929 13.913673 5.583685 30 C 5.291028 4.729129 6.659034 13.743793 5.410216 31 C 4.375668 4.264050 5.336794 12.506174 4.771139 32 H 2.094341 2.144582 6.878291 10.883350 1.077380 33 H 3.224491 2.146679 6.089703 12.471019 3.140215 34 H 3.489375 5.407936 1.967711 8.146243 4.735040 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344564 8.953440 3.340411 7.705258 8.576571 37 H 7.610715 9.502826 4.075153 5.620154 8.844074 38 H 8.829045 10.891548 5.825493 3.482319 10.005566 39 H 7.090365 9.348988 4.862101 3.484376 8.221606 40 H 5.507831 7.693114 2.492082 5.632723 6.770180 41 H 3.959276 4.911736 4.922411 10.755427 4.542904 42 H 6.473392 5.757263 8.248440 14.921774 6.350104 43 H 6.046225 5.200224 7.413643 14.632959 6.069643 44 H 3.282812 3.900794 3.764359 10.636296 4.106707 45 H 2.614778 4.194881 2.694336 8.932800 3.811813 46 H 5.622781 7.071651 2.925250 9.532093 6.709867 47 H 6.653372 7.842077 3.442722 10.484611 7.719395 48 H 5.883871 6.795909 4.133248 11.228451 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055167 4.644151 4.772854 3.903954 4.683437 18 C 6.702962 4.263327 4.239470 3.656740 4.326440 19 C 10.730698 8.837619 8.883707 8.882139 9.192044 20 C 7.543897 5.242756 5.251221 4.913002 5.438441 21 C 8.528489 6.307857 6.508927 6.130997 6.725996 22 C 9.482955 7.379776 7.568381 7.321355 7.829945 23 C 9.563786 7.549668 7.587101 7.508785 7.869208 24 C 8.699998 6.689583 6.544515 6.558749 6.808100 25 C 7.654283 5.489369 5.290289 5.200560 5.507909 26 C 3.286693 2.527580 1.516864 2.516091 3.004559 27 C 4.015950 3.635035 2.525563 3.555351 3.568933 28 C 4.597019 4.770496 3.793369 4.696418 4.573075 29 C 4.611663 5.105912 4.334036 5.072247 5.081578 30 C 3.982524 4.384337 3.832071 4.406299 4.702609 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120718 6.636837 7.565509 33 H 1.077258 2.824838 3.698126 4.708385 5.895264 34 H 4.697014 2.633764 1.919646 2.483458 3.013877 35 H 4.636691 2.754299 2.157623 1.089690 2.154098 36 H 7.920496 5.584611 5.822683 4.937014 5.689057 37 H 8.702538 6.485033 6.814060 6.306313 7.010531 38 H 10.308120 8.251598 8.534831 8.253752 8.806348 39 H 9.005009 7.135444 6.874202 7.026174 7.143450 40 H 7.113587 4.984523 4.556703 4.566845 4.735496 41 H 4.521903 3.892939 2.721754 3.781076 3.655996 42 H 5.435044 6.152907 5.413376 6.115616 6.037960 43 H 4.440115 5.042627 4.676277 5.094725 5.453751 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498717 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261829 6.736605 27 C 4.828744 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522585 8.911167 8.508716 12.903271 9.519753 30 C 5.828406 8.133709 7.910527 12.685549 9.047989 31 C 4.499301 6.780702 6.560073 11.429123 7.715332 32 H 7.056284 8.494510 7.725630 10.095569 8.029962 33 H 5.475627 7.186644 7.019941 11.443308 8.012808 34 H 2.475530 4.219775 3.209172 7.091237 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825105 2.719387 2.721823 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157444 5.875626 4.619385 2.667693 3.397125 40 H 3.755722 4.031664 2.676577 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807056 6.924386 42 H 7.579832 9.970931 9.580760 13.925781 10.588270 43 H 6.473448 8.682426 8.600894 13.557678 9.809164 44 H 3.045363 4.662992 4.600184 9.537679 5.744837 45 H 2.630123 3.928248 3.453828 7.855851 4.313801 46 H 2.745225 4.783685 4.141556 8.473370 5.015238 47 H 2.699287 4.527003 4.395816 9.380745 5.560394 48 H 3.427759 5.713917 5.375401 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015886 9.054918 9.002526 7.889273 6.678349 27 C 8.708358 9.621411 9.373718 8.144673 7.051937 28 C 10.085305 11.002962 10.737484 9.490123 8.418086 29 C 10.820795 11.835274 11.697762 10.510038 9.360662 30 C 10.278924 11.387232 11.410097 10.320378 9.088974 31 C 8.922706 10.050325 10.128460 9.088308 7.828905 32 H 8.952211 9.515755 9.234403 8.341167 7.701038 33 H 8.978941 10.029583 10.217142 9.383594 8.255784 34 H 5.152273 6.030238 5.847309 4.707367 3.523083 35 H 6.801950 8.063854 8.378089 7.511904 6.140009 36 H 2.910539 4.235529 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289038 9.090345 8.710377 7.424907 6.429667 42 H 11.895429 12.901271 12.738037 11.530905 10.401175 43 H 10.988966 12.147515 12.255274 11.215593 9.954338 44 H 6.706764 7.877218 8.208348 7.448684 6.200787 45 H 5.307385 6.354004 6.568895 5.799372 4.633442 46 H 6.364359 7.339654 7.212905 6.060892 4.841217 47 H 6.750103 7.894857 8.043428 7.082311 5.781827 48 H 7.781496 8.868922 8.852977 7.736361 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146351 5.145815 5.725058 6.274644 6.269692 33 H 3.384837 4.294071 4.722411 4.435516 3.549196 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235099 8.257746 9.529640 9.937892 9.111980 37 H 8.324848 9.154289 10.513502 11.134186 10.470017 38 H 10.034907 10.648233 12.030660 12.830843 12.334627 39 H 8.106712 8.179936 9.477231 10.591401 10.541746 40 H 5.850877 6.104210 7.452393 8.450269 8.274823 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360026 3.612576 4.717619 5.485747 5.324487 47 H 3.996329 4.612014 5.523565 5.913401 5.448330 48 H 2.664194 3.039432 3.796017 4.215343 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728723 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378305 5.239264 0.000000 35 H 2.802890 7.007235 4.400767 3.492132 0.000000 36 H 7.762256 9.341191 8.022060 5.255954 5.199291 37 H 9.095800 9.397685 9.049983 5.699033 6.827655 38 H 10.983228 10.334299 10.833396 7.059784 8.936286 39 H 9.382272 8.349226 9.756926 4.968004 8.038919 40 H 7.071493 7.170660 7.728500 2.697844 5.585439 41 H 3.358203 5.068157 4.992427 3.153527 4.414105 42 H 3.376697 6.959479 5.209152 6.904070 5.946091 43 H 2.129267 6.949347 3.779334 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678890 3.707844 2.392757 3.254887 46 H 4.353081 7.437941 6.386798 2.556861 3.053972 47 H 4.501036 8.581259 6.690944 3.842508 2.509436 48 H 3.199723 7.599707 5.770389 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845903 10.140889 7.356120 5.430030 42 H 10.993072 12.212244 13.901599 11.573608 9.471819 43 H 9.607856 11.095356 13.061166 11.490797 9.186464 44 H 5.523347 6.715942 8.683783 7.987682 5.781699 45 H 4.825252 5.497363 7.203583 6.322949 4.276810 46 H 5.801262 6.804486 8.360303 6.285737 3.968440 47 H 5.430104 6.938905 8.819477 7.495953 5.128540 48 H 6.718456 8.073488 9.858030 7.989894 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713563 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373227 6.437556 6.188002 4.651098 4.329903 47 H 4.721966 6.817001 6.074848 4.767971 4.905321 48 H 3.316997 5.104603 4.705758 4.427634 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768000302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369528290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000013 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3461 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2369 627. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004709 0.000001691 2 9 0.000002555 0.000003772 0.000001746 3 9 -0.000002020 -0.000001731 -0.000000974 4 8 -0.000000900 -0.000001113 -0.000000481 5 7 0.000003978 -0.000000988 0.000000269 6 7 0.000003878 -0.000003136 -0.000000500 7 7 0.000006320 -0.000002544 0.000000149 8 7 -0.000001262 0.000001007 0.000000122 9 7 -0.000003358 -0.000006659 -0.000002897 10 6 0.000005306 -0.000003912 -0.000000596 11 6 0.000005476 -0.000000769 0.000000593 12 6 0.000002705 0.000000464 0.000000589 13 6 0.000000285 0.000000776 0.000000249 14 6 -0.000000932 0.000002704 0.000000827 15 6 -0.000003326 0.000003009 0.000000582 16 6 -0.000000804 0.000002684 0.000000758 17 6 -0.000000384 0.000003273 0.000001082 18 6 -0.000001043 0.000001277 0.000000378 19 6 -0.000003052 -0.000005270 -0.000002444 20 6 -0.000001526 -0.000000403 -0.000000345 21 6 -0.000000930 -0.000000303 -0.000000269 22 6 -0.000001338 -0.000001941 -0.000000942 23 6 -0.000002468 -0.000003655 -0.000001652 24 6 -0.000003076 -0.000003769 -0.000001756 25 6 -0.000002586 -0.000002159 -0.000001174 26 6 0.000000245 0.000000901 0.000000350 27 6 -0.000000934 -0.000000526 -0.000000306 28 6 -0.000000958 -0.000000345 -0.000000211 29 6 0.000000193 0.000001209 0.000000426 30 6 0.000001350 0.000002575 0.000001166 31 6 0.000001380 0.000002362 0.000001080 32 1 0.000005581 -0.000005623 -0.000001126 33 1 0.000005835 0.000000840 0.000001244 34 1 -0.000001084 -0.000000980 -0.000000564 35 1 -0.000000044 0.000004076 0.000001457 36 1 -0.000000031 0.000003873 0.000001375 37 1 -0.000000081 0.000001040 0.000000347 38 1 -0.000000946 -0.000001819 -0.000000810 39 1 -0.000003909 -0.000005100 -0.000002439 40 1 -0.000003060 -0.000002212 -0.000001300 41 1 -0.000001784 -0.000001727 -0.000000902 42 1 0.000000142 0.000001262 0.000000468 43 1 0.000002260 0.000003803 0.000001717 44 1 0.000003433 0.000002021 0.000001248 45 1 0.000002603 0.000000011 0.000000432 46 1 -0.000004180 0.000001575 -0.000000119 47 1 -0.000004139 0.000004343 0.000000898 48 1 -0.000003434 0.000003118 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006659 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000017 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 93 DE= -7.00D-11 DEPred=-4.09D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00245 0.00264 0.00314 0.00686 Eigenvalues --- 0.00828 0.01147 0.01409 0.01592 0.01693 Eigenvalues --- 0.01832 0.01892 0.01940 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02226 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02270 0.02281 0.02294 Eigenvalues --- 0.02309 0.02314 0.02327 0.02350 0.02519 Eigenvalues --- 0.02631 0.02783 0.03711 0.03970 0.04695 Eigenvalues --- 0.04807 0.04995 0.05420 0.05464 0.05594 Eigenvalues --- 0.05700 0.05901 0.05996 0.06526 0.06910 Eigenvalues --- 0.07579 0.08183 0.08449 0.09585 0.12928 Eigenvalues --- 0.14947 0.15120 0.15886 0.15906 0.15983 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16020 Eigenvalues --- 0.16027 0.16083 0.16112 0.16742 0.17248 Eigenvalues --- 0.19256 0.19831 0.21301 0.22037 0.22053 Eigenvalues --- 0.22731 0.22906 0.23159 0.23816 0.23966 Eigenvalues --- 0.24480 0.24587 0.24699 0.24993 0.25018 Eigenvalues --- 0.25405 0.25624 0.25805 0.26575 0.27231 Eigenvalues --- 0.29569 0.29941 0.30527 0.31590 0.32507 Eigenvalues --- 0.33367 0.34057 0.34775 0.34964 0.35031 Eigenvalues --- 0.35080 0.35124 0.35346 0.35833 0.35941 Eigenvalues --- 0.35956 0.35993 0.36038 0.36065 0.36204 Eigenvalues --- 0.36387 0.36500 0.36602 0.36974 0.38250 Eigenvalues --- 0.39505 0.41270 0.41762 0.42439 0.42782 Eigenvalues --- 0.43112 0.43731 0.46141 0.46228 0.46632 Eigenvalues --- 0.46930 0.47321 0.47619 0.48033 0.48366 Eigenvalues --- 0.48843 0.49361 0.50369 0.52114 0.52704 Eigenvalues --- 0.53404 0.53686 0.54696 0.55618 0.60167 Eigenvalues --- 0.63567 0.67304 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.82321603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71110491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00000 -0.00000 1.23636 D6 -0.85903 -0.00000 0.00000 -0.00000 -0.00000 -0.85903 D7 -2.94172 -0.00000 0.00000 -0.00000 -0.00000 -2.94173 D8 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 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D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.352845D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902082 8.102026 6.705060 2 9 0 -1.702557 11.028485 3.033289 3 9 0 2.318813 9.176355 -0.076752 4 8 0 1.178281 8.316385 4.488222 5 7 0 1.080227 11.285384 4.982135 6 7 0 2.363805 11.070249 5.335479 7 7 0 2.163375 13.021378 4.213837 8 7 0 -0.479516 7.325996 6.511641 9 7 0 3.574667 4.013512 12.030622 10 6 0 2.969216 12.138456 4.854009 11 6 0 0.981886 12.445083 4.312219 12 6 0 0.046756 10.313268 5.239724 13 6 0 0.063704 9.133609 4.237818 14 6 0 -1.257058 8.317695 4.394704 15 6 0 -1.259706 7.087770 3.486258 16 6 0 -1.426517 7.894090 5.823188 17 6 0 -2.170234 7.374738 8.071360 18 6 0 -0.876684 7.028114 7.795298 19 6 0 2.819465 4.524392 11.314619 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207166 6.275924 10.079597 22 6 0 0.688093 5.664659 10.935347 23 6 0 1.889302 5.153250 10.433624 24 6 0 2.179077 5.260940 9.070859 25 6 0 1.273980 5.871932 8.223271 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220305 9.175147 1.993043 28 6 0 1.315254 9.632002 0.691712 29 6 0 0.419264 10.535682 0.152279 30 6 0 -0.609691 11.000320 0.959603 31 6 0 -0.701802 10.541726 2.258286 32 1 0 4.029125 12.288335 4.975978 33 1 0 0.044333 12.819370 3.936205 34 1 0 0.998553 7.859058 5.327139 35 1 0 -2.084890 8.972566 4.124030 36 1 0 -2.727232 7.231619 8.980894 37 1 0 -1.123505 6.681913 10.483707 38 1 0 0.467909 5.586070 11.989909 39 1 0 3.106903 4.864961 8.684414 40 1 0 1.491757 5.950191 7.168696 41 1 0 1.938762 8.470449 2.379776 42 1 0 0.529060 10.867690 -0.869142 43 1 0 -1.335768 11.712399 0.596543 44 1 0 -0.907764 10.831029 5.207148 45 1 0 0.197788 9.919844 6.242131 46 1 0 -0.407942 6.452241 3.720846 47 1 0 -2.174147 6.514495 3.626847 48 1 0 -1.195201 7.385569 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381545 3.407035 5.619113 3.011398 0.000000 6 N 6.198037 4.673021 5.734204 3.115619 1.348595 7 N 7.487661 4.506745 5.763464 4.814837 2.185673 8 N 2.551168 5.225246 7.393334 2.797032 4.522050 9 N 9.328763 12.570240 13.221974 9.008062 10.429933 10 C 7.361473 5.135418 5.788736 4.236682 2.076638 11 C 6.298654 3.293729 5.633384 4.137112 1.342893 12 C 3.966415 2.905166 5.892345 2.415087 1.442020 13 C 3.993411 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753239 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205255 7.104997 2.957269 4.300233 17 C 1.712111 6.241053 9.475710 4.993809 5.949954 18 C 2.538531 6.273896 8.763293 4.101132 5.465138 19 C 8.172122 11.460032 12.314817 7.979498 9.425301 20 C 3.975686 7.546530 9.492257 4.775290 6.240484 21 C 4.688786 8.629803 10.860225 6.111172 7.261969 22 C 6.060152 9.845221 11.672942 6.988374 8.196771 23 C 6.749432 10.108650 11.262231 6.771912 8.244780 24 C 6.283864 9.207818 9.951321 5.598027 7.363359 25 C 4.971697 7.898464 8.994513 4.464875 6.312524 26 C 5.203105 2.364142 3.615168 2.348882 2.871529 27 C 6.352068 3.613875 2.343240 2.639158 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603981 29 C 7.739055 3.611813 2.347022 4.929685 4.932184 30 C 6.831211 2.344210 3.602362 4.780324 4.372396 31 C 5.528758 1.356124 4.054720 3.668715 3.338863 32 H 8.279887 6.181702 6.175732 4.913411 3.114795 33 H 6.212990 2.659728 5.877809 4.676263 2.126067 34 H 4.143990 4.754262 5.716676 0.972230 3.444620 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130228 10.549194 6.050938 6.849804 37 H 4.411148 8.645040 11.383983 6.626882 7.504377 38 H 6.753998 10.702890 12.724790 8.014646 9.053508 39 H 7.106639 9.646510 9.796286 5.765409 7.683496 40 H 4.914384 7.286584 7.974250 3.589162 5.780544 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892003 43 H 7.266506 2.557343 4.498979 5.744434 5.025216 44 H 3.697094 2.323005 6.408459 3.345426 2.051628 45 H 3.623253 3.890639 6.706698 2.570728 2.056936 46 H 4.224696 4.805286 5.410890 2.565151 5.211983 47 H 3.539144 4.577206 6.402252 3.902249 5.932043 48 H 4.648305 3.725418 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685967 0.000000 9 N 9.802482 12.009809 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857488 0.000000 11 C 2.201574 1.318223 5.760052 11.721247 2.082555 12 C 2.439447 3.586974 3.289153 9.912082 3.467110 13 C 3.200921 4.418590 2.955135 9.963435 4.225019 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692942 6.888727 3.133431 10.287292 6.727849 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457503 8.095998 2.300788 7.744513 7.710920 18 C 5.735010 7.614988 1.376318 6.843999 7.039725 19 C 8.877273 11.092805 6.465358 1.159306 9.986785 20 C 6.213904 8.285742 2.455675 5.377983 7.509306 21 C 7.218179 9.248122 3.729227 4.819468 8.471449 22 C 7.961591 10.073553 4.867497 3.501175 9.170400 23 C 7.824776 10.033360 5.070905 2.586476 9.005078 24 C 6.909071 9.155070 4.228731 3.501991 8.105947 25 C 6.045624 8.245069 2.849338 4.821079 7.314033 26 C 3.629054 4.166224 4.411392 11.314358 4.264323 27 C 4.008851 4.540353 5.169766 11.529895 4.474932 28 C 4.973187 4.961103 6.512330 12.854698 5.132506 29 C 5.561706 5.071180 7.179929 13.913674 5.583673 30 C 5.291017 4.729124 6.659034 13.743791 5.410206 31 C 4.375660 4.264047 5.336793 12.506171 4.771131 32 H 2.094341 2.144582 6.878293 10.883346 1.077380 33 H 3.224491 2.146678 6.089700 12.471005 3.140215 34 H 3.489374 5.407938 1.967712 8.146243 4.735040 35 H 5.065449 5.869302 3.314982 10.914990 6.008304 36 H 7.344575 8.953445 3.340411 7.705257 8.576581 37 H 7.610721 9.502824 4.075153 5.620154 8.844078 38 H 8.829047 10.891543 5.825493 3.482319 10.005566 39 H 7.090356 9.348980 4.862101 3.484376 8.221599 40 H 5.507826 7.693110 2.492083 5.632723 6.770176 41 H 3.959268 4.911740 4.922413 10.755431 4.542900 42 H 6.473379 5.757259 8.248441 14.921775 6.350091 43 H 6.046215 5.200216 7.413642 14.632956 6.069632 44 H 3.282812 3.900793 3.764354 10.636283 4.106707 45 H 2.614781 4.194881 2.694331 8.932787 3.811815 46 H 5.622777 7.071653 2.925254 9.532101 6.709865 47 H 6.653369 7.842078 3.442724 10.484617 7.719394 48 H 5.883867 6.795911 4.133250 11.228458 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477744 17 C 7.055168 4.644154 4.772855 3.903954 4.683436 18 C 6.702960 4.263325 4.239470 3.656740 4.326441 19 C 10.730687 8.837610 8.883704 8.882140 9.192049 20 C 7.543892 5.242751 5.251221 4.913002 5.438444 21 C 8.528483 6.307852 6.508926 6.130996 6.725998 22 C 9.482947 7.379770 7.568380 7.321355 7.829949 23 C 9.563777 7.549660 7.587099 7.508785 7.869213 24 C 8.699990 6.689574 6.544513 6.558750 6.808106 25 C 7.654277 5.489362 5.290288 5.200562 5.507914 26 C 3.286696 2.527580 1.516864 2.516092 3.004560 27 C 4.015956 3.635034 2.525562 3.555351 3.568933 28 C 4.597023 4.770495 3.793368 4.696418 4.573076 29 C 4.611665 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120716 6.636836 7.565506 33 H 1.077258 2.824838 3.698131 4.708387 5.895270 34 H 4.697016 2.633763 1.919646 2.483459 3.013878 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920498 5.584615 5.822685 4.937014 5.689055 37 H 8.702532 6.485030 6.814059 6.306313 7.010532 38 H 10.308111 8.251592 8.534830 8.253752 8.806351 39 H 9.005000 7.135435 6.874200 7.026176 7.143457 40 H 7.113582 4.984516 4.556702 4.566847 4.735502 41 H 4.521909 3.892939 2.721754 3.781076 3.655996 42 H 5.435045 6.152905 5.413376 6.115617 6.037963 43 H 4.440112 5.042625 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771181 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964572 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192130 5.723863 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876913 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133709 7.910527 12.685547 9.047989 31 C 4.499301 6.780703 6.560073 11.429120 7.715331 32 H 7.056287 8.494520 7.725636 10.095566 8.029967 33 H 5.475626 7.186642 7.019937 11.443295 8.012801 34 H 2.475532 4.219778 3.209174 7.091236 3.807386 35 H 2.117476 4.259314 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619386 2.667692 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807060 6.924389 42 H 7.579832 9.970932 9.580761 13.925782 10.588271 43 H 6.473448 8.682426 8.600893 13.557675 9.809163 44 H 3.045361 4.662991 4.600180 9.537668 5.744830 45 H 2.630125 3.928253 3.453827 7.855840 4.313795 46 H 2.745225 4.783685 4.141559 8.473379 5.015243 47 H 2.699286 4.527000 4.395816 9.380751 5.560397 48 H 3.427759 5.713915 5.375402 10.150880 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002525 7.889273 6.678349 27 C 8.708359 9.621413 9.373720 8.144676 7.051940 28 C 10.085307 11.002964 10.737486 9.490126 8.418089 29 C 10.820795 11.835274 11.697763 10.510040 9.360664 30 C 10.278922 11.387230 11.410095 10.320377 9.088975 31 C 8.922703 10.050322 10.128457 9.088307 7.828904 32 H 8.952217 9.515759 9.234402 8.341164 7.701037 33 H 8.978931 10.029571 10.217131 9.383585 8.255777 34 H 5.152275 6.030239 5.847309 4.707366 3.523083 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267109 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289041 9.090348 8.710380 7.424911 6.429671 42 H 11.895429 12.901271 12.738038 11.530908 10.401177 43 H 10.988963 12.147512 12.255272 11.215592 9.954337 44 H 6.706756 7.877208 8.208338 7.448674 6.200778 45 H 5.307380 6.353997 6.568885 5.799361 4.633432 46 H 6.364363 7.339660 7.212912 6.060900 4.841225 47 H 6.750104 7.894860 8.043433 7.082318 5.781832 48 H 7.781498 8.868926 8.852982 7.736368 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146343 5.145805 5.725044 6.274628 6.269678 33 H 3.384847 4.294083 4.722424 4.435527 3.549204 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876130 4.948629 4.037523 36 H 7.235100 8.257748 9.529641 9.937893 9.111980 37 H 8.324847 9.154290 10.513503 11.134185 10.470014 38 H 10.034906 10.648234 12.030661 12.830842 12.334625 39 H 8.106712 8.179939 9.477235 10.591403 10.541746 40 H 5.850877 6.104212 7.452396 8.450271 8.274824 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433380 5.669104 6.124917 5.452023 46 H 3.360026 3.612576 4.717620 5.485748 5.324489 47 H 3.996330 4.612015 5.523567 5.913405 5.448333 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728714 0.000000 33 H 2.925712 4.152312 0.000000 34 H 4.416534 5.378306 5.239267 0.000000 35 H 2.802890 7.007233 4.400769 3.492133 0.000000 36 H 7.762256 9.341204 8.022057 5.255957 5.199291 37 H 9.095798 9.397694 9.049972 5.699035 6.827653 38 H 10.983225 10.334304 10.833383 7.059785 8.936285 39 H 9.382271 8.349220 9.756917 4.968003 8.038920 40 H 7.071493 7.170657 7.728496 2.697843 5.585441 41 H 3.358203 5.068149 4.992439 3.153528 4.414105 42 H 3.376697 6.959462 5.209163 6.904070 5.946091 43 H 2.129267 6.949333 3.779340 6.532674 4.528910 44 H 2.970169 5.152674 2.544657 3.532854 2.452073 45 H 4.131225 4.678893 3.707842 2.392754 3.254890 46 H 4.353082 7.437937 6.386803 2.556862 3.053972 47 H 4.501038 8.581256 6.690949 3.842508 2.509436 48 H 3.199726 7.599703 5.770398 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845905 10.140893 7.356124 5.430034 42 H 10.993073 12.212243 13.901598 11.573611 9.471822 43 H 9.607856 11.095353 13.061161 11.490796 9.186465 44 H 5.523348 6.715935 8.683773 7.987671 5.781691 45 H 4.825258 5.497361 7.203576 6.322937 4.276800 46 H 5.801262 6.804489 8.360309 6.285746 3.968448 47 H 5.430100 6.938905 8.819480 7.495961 5.128546 48 H 6.718454 8.073489 9.858033 7.989902 5.623940 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477670 7.181807 6.118637 1.767397 0.000000 46 H 3.373226 6.437558 6.188003 4.651097 4.329903 47 H 4.721966 6.817005 6.074852 4.767971 4.905322 48 H 3.316997 5.104607 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769108296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370636276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000009 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1367 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004711 0.000001716 2 9 0.000002514 0.000003765 0.000001760 3 9 -0.000002081 -0.000001700 -0.000000910 4 8 -0.000000849 -0.000001028 -0.000000531 5 7 0.000004057 -0.000001068 0.000000277 6 7 0.000003902 -0.000003122 -0.000000447 7 7 0.000006286 -0.000002595 0.000000061 8 7 -0.000001135 0.000000917 0.000000154 9 7 -0.000003306 -0.000006731 -0.000002848 10 6 0.000005237 -0.000003922 -0.000000550 11 6 0.000005505 -0.000000653 0.000000586 12 6 0.000002693 0.000000546 0.000000605 13 6 0.000000308 0.000000628 0.000000321 14 6 -0.000000912 0.000002731 0.000000828 15 6 -0.000003325 0.000002961 0.000000503 16 6 -0.000000955 0.000002745 0.000000777 17 6 -0.000000345 0.000003304 0.000001071 18 6 -0.000001096 0.000001302 0.000000379 19 6 -0.000003245 -0.000005102 -0.000002631 20 6 -0.000001522 -0.000000381 -0.000000358 21 6 -0.000000932 -0.000000287 -0.000000224 22 6 -0.000001276 -0.000001952 -0.000000952 23 6 -0.000002370 -0.000003733 -0.000001610 24 6 -0.000003082 -0.000003800 -0.000001656 25 6 -0.000002541 -0.000002173 -0.000001172 26 6 0.000000279 0.000000841 0.000000353 27 6 -0.000000884 -0.000000508 -0.000000358 28 6 -0.000000872 -0.000000368 -0.000000272 29 6 0.000000157 0.000001170 0.000000468 30 6 0.000001346 0.000002594 0.000001101 31 6 0.000001355 0.000002447 0.000001059 32 1 0.000005573 -0.000005630 -0.000001095 33 1 0.000005820 0.000000812 0.000001189 34 1 -0.000001121 -0.000001004 -0.000000526 35 1 -0.000000041 0.000004095 0.000001451 36 1 -0.000000049 0.000003889 0.000001368 37 1 -0.000000073 0.000001031 0.000000343 38 1 -0.000000962 -0.000001808 -0.000000823 39 1 -0.000003942 -0.000005103 -0.000002457 40 1 -0.000003065 -0.000002224 -0.000001305 41 1 -0.000001794 -0.000001725 -0.000000896 42 1 0.000000137 0.000001261 0.000000466 43 1 0.000002266 0.000003788 0.000001715 44 1 0.000003413 0.000001999 0.000001269 45 1 0.000002598 0.000000010 0.000000438 46 1 -0.000004178 0.000001579 -0.000000090 47 1 -0.000004144 0.000004362 0.000000892 48 1 -0.000003440 0.000003130 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000045 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 94 Trust test= 0.00D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00234 0.00260 0.00299 0.00676 Eigenvalues --- 0.00841 0.01152 0.01414 0.01605 0.01693 Eigenvalues --- 0.01837 0.01901 0.01949 0.02109 0.02126 Eigenvalues --- 0.02184 0.02193 0.02227 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02327 0.02365 0.02523 Eigenvalues --- 0.02645 0.02775 0.03711 0.03971 0.04693 Eigenvalues --- 0.04783 0.05013 0.05415 0.05460 0.05598 Eigenvalues --- 0.05699 0.05904 0.05981 0.06528 0.06926 Eigenvalues --- 0.07596 0.08228 0.08417 0.09593 0.12954 Eigenvalues --- 0.14939 0.15123 0.15879 0.15904 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16016 Eigenvalues --- 0.16028 0.16082 0.16105 0.16720 0.17256 Eigenvalues --- 0.19260 0.19867 0.21342 0.22038 0.22061 Eigenvalues --- 0.22751 0.22896 0.23165 0.23817 0.23964 Eigenvalues --- 0.24475 0.24595 0.24690 0.24993 0.25017 Eigenvalues --- 0.25405 0.25627 0.25796 0.26603 0.27201 Eigenvalues --- 0.29558 0.29921 0.30525 0.31581 0.32488 Eigenvalues --- 0.33361 0.34049 0.34780 0.34963 0.35030 Eigenvalues --- 0.35071 0.35121 0.35347 0.35833 0.35942 Eigenvalues --- 0.35956 0.35993 0.36038 0.36061 0.36203 Eigenvalues --- 0.36387 0.36499 0.36603 0.36970 0.38317 Eigenvalues --- 0.39523 0.41297 0.41881 0.42498 0.42771 Eigenvalues --- 0.43104 0.43716 0.46151 0.46224 0.46636 Eigenvalues --- 0.46935 0.47320 0.47616 0.48039 0.48367 Eigenvalues --- 0.48842 0.49338 0.50345 0.52164 0.52709 Eigenvalues --- 0.53393 0.53674 0.54687 0.55648 0.60191 Eigenvalues --- 0.63551 0.67508 1.28918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.91549510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10939299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000219 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.998258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102069 6.705078 2 9 0 -1.702577 11.028464 3.033262 3 9 0 2.318839 9.176358 -0.076732 4 8 0 1.178287 8.316414 4.488240 5 7 0 1.080202 11.285406 4.982140 6 7 0 2.363770 11.070291 5.335532 7 7 0 2.163360 13.021390 4.213835 8 7 0 -0.479514 7.325992 6.511640 9 7 0 3.574657 4.013446 12.030589 10 6 0 2.969187 12.138491 4.854055 11 6 0 0.981873 12.445087 4.312191 12 6 0 0.046731 10.313288 5.239718 13 6 0 0.063701 9.133622 4.237822 14 6 0 -1.257053 8.317693 4.394705 15 6 0 -1.259681 7.087761 3.486268 16 6 0 -1.426512 7.894097 5.823191 17 6 0 -2.170215 7.374781 8.071376 18 6 0 -0.876675 7.028129 7.795304 19 6 0 2.819458 4.524341 11.314593 20 6 0 0.069479 6.386038 8.712874 21 6 0 -0.207133 6.275965 10.079604 22 6 0 0.688122 5.664683 10.935347 23 6 0 1.889300 5.153217 10.433607 24 6 0 2.179048 5.260868 9.070833 25 6 0 1.273955 5.871877 8.223253 26 6 0 0.190968 9.630620 2.810351 27 6 0 1.220317 9.175155 1.993055 28 6 0 1.315269 9.631999 0.691720 29 6 0 0.419270 10.535662 0.152272 30 6 0 -0.609696 11.000294 0.959584 31 6 0 -0.701810 10.541711 2.258271 32 1 0 4.029091 12.288383 4.976056 33 1 0 0.044329 12.819356 3.936137 34 1 0 0.998555 7.859081 5.327153 35 1 0 -2.084891 8.972552 4.124022 36 1 0 -2.727207 7.231677 8.980917 37 1 0 -1.123447 6.681999 10.483726 38 1 0 0.467959 5.586125 11.989915 39 1 0 3.106850 4.864845 8.684375 40 1 0 1.491710 5.950106 7.168670 41 1 0 1.938781 8.470470 2.379799 42 1 0 0.529070 10.867662 -0.869151 43 1 0 -1.335780 11.712359 0.596513 44 1 0 -0.907791 10.831043 5.207124 45 1 0 0.197750 9.919871 6.242131 46 1 0 -0.407912 6.452244 3.720866 47 1 0 -2.174117 6.514477 3.626856 48 1 0 -1.195173 7.385554 2.441269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648610 4.215632 4.783235 0.000000 5 N 5.381504 3.407051 5.619118 3.011390 0.000000 6 N 6.197984 4.673047 5.734248 3.115624 1.348595 7 N 7.487625 4.506770 5.763455 4.814818 2.185673 8 N 2.551168 5.225256 7.393327 2.797032 4.522061 9 N 9.328763 12.570265 13.221950 9.008060 10.429973 10 C 7.361425 5.135448 5.788769 4.236675 2.076638 11 C 6.298625 3.293744 5.633358 4.137090 1.342893 12 C 3.966378 2.905169 5.892345 2.415086 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437136 3.822978 15 C 3.753262 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205255 7.104995 2.957266 4.300227 17 C 1.712111 6.241049 9.475704 4.993796 5.949923 18 C 2.538531 6.273901 8.763284 4.101124 5.465132 19 C 8.172122 11.460055 12.314795 7.979496 9.425336 20 C 3.975686 7.546542 9.492243 4.775284 6.240492 21 C 4.688789 8.629806 10.860202 6.111152 7.261947 22 C 6.060154 9.845229 11.672917 6.988356 8.196763 23 C 6.749431 10.108670 11.262211 6.771908 8.244808 24 C 6.283862 9.207847 9.951309 5.598039 7.363418 25 C 4.971694 7.898490 8.994506 4.464889 6.312578 26 C 5.203096 2.364143 3.615168 2.348882 2.871536 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502470 4.066980 1.343607 4.020335 4.603989 29 C 7.739051 3.611813 2.347022 4.929685 4.932197 30 C 6.831204 2.344210 3.602362 4.780324 4.372413 31 C 5.528748 1.356124 4.054720 3.668715 3.338878 32 H 8.279833 6.181736 6.175786 4.913409 3.114795 33 H 6.212974 2.659728 5.877751 4.676234 2.126066 34 H 4.143977 4.754265 5.716673 0.972230 3.444619 35 H 2.843829 2.358537 6.089393 3.348358 4.012913 36 H 2.442867 7.130222 10.549188 6.050924 6.849766 37 H 4.411152 8.645031 11.383955 6.626850 7.504323 38 H 6.754001 10.702893 12.724760 8.014622 9.053483 39 H 7.106636 9.646547 9.796280 5.765435 7.683583 40 H 4.914378 7.286618 7.974253 3.589200 5.780629 41 H 6.502118 4.497759 2.584041 2.246688 3.928511 42 H 8.762998 4.498326 2.586834 5.969254 5.892017 43 H 7.266499 2.557342 4.498978 5.744434 5.025235 44 H 3.697065 2.323002 6.408453 3.345426 2.051628 45 H 3.623199 3.890637 6.706703 2.570731 2.056935 46 H 4.224717 4.805284 5.410890 2.565155 5.211981 47 H 3.539181 4.577203 6.402252 3.902251 5.932043 48 H 4.648326 3.725415 4.679272 3.269541 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685974 0.000000 9 N 9.802504 12.009848 7.607105 0.000000 10 C 1.318864 1.356005 6.148274 10.857512 0.000000 11 C 2.201574 1.318223 5.760066 11.721295 2.082555 12 C 2.439447 3.586973 3.289172 9.912123 3.467110 13 C 3.200933 4.418585 2.955141 9.963444 4.225025 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692953 6.888724 3.133415 10.287256 6.727856 16 C 4.969130 6.462689 1.301350 8.865829 6.186782 17 C 6.457450 8.095968 2.300788 7.744513 7.710872 18 C 5.734983 7.614980 1.376318 6.843998 7.039702 19 C 8.877290 11.092839 6.465355 1.159306 9.986803 20 C 6.213890 8.285746 2.455674 5.377982 7.509294 21 C 7.218125 9.248095 3.729225 4.819467 8.471398 22 C 7.961552 10.073539 4.867494 3.501174 9.170363 23 C 7.824784 10.033385 5.070902 2.586476 9.005087 24 C 6.909124 9.155129 4.228730 3.501990 8.106000 25 C 6.045671 8.245121 2.849337 4.821078 7.314079 26 C 3.629085 4.166224 4.411394 11.314361 4.264346 27 C 4.008887 4.540344 5.169763 11.529885 4.474956 28 C 4.973231 4.961101 6.512326 12.854685 5.132541 29 C 5.561753 5.071192 7.179928 13.913669 5.583718 30 C 5.291060 4.729146 6.659036 13.743798 5.410250 31 C 4.375695 4.264064 5.336798 12.506182 4.771166 32 H 2.094341 2.144582 6.878289 10.883359 1.077380 33 H 3.224491 2.146679 6.089718 12.471063 3.140215 34 H 3.489377 5.407928 1.967710 8.146242 4.735035 35 H 5.065456 5.869309 3.314984 10.914990 6.008313 36 H 7.344510 8.953407 3.340411 7.705257 8.576521 37 H 7.610630 9.502764 4.075149 5.620154 8.843989 38 H 8.828986 10.891509 5.825490 3.482318 10.005505 39 H 7.090449 9.349071 4.862101 3.484375 8.221692 40 H 5.507919 7.693194 2.492083 5.632723 6.770265 41 H 3.959298 4.911720 4.922407 10.755412 4.542913 42 H 6.473428 5.757273 8.248439 14.921768 6.350140 43 H 6.046257 5.200247 7.413646 14.632968 6.069679 44 H 3.282810 3.900797 3.764381 10.636336 4.106706 45 H 2.614771 4.194881 2.694351 8.932838 3.811809 46 H 5.622786 7.071644 2.925232 9.532055 6.709868 47 H 6.653377 7.842077 3.442705 10.484573 7.719399 48 H 5.883886 6.795910 4.133236 11.228421 6.764159 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865804 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891949 2.504107 1.499574 2.477745 17 C 7.055150 4.644132 4.772844 3.903955 4.683446 18 C 6.702963 4.263328 4.239467 3.656738 4.326434 19 C 10.730730 8.837647 8.883712 8.882134 9.192016 20 C 7.543908 5.242768 5.251223 4.913000 5.438427 21 C 8.528473 6.307846 6.508915 6.130993 6.725991 22 C 9.482951 7.379776 7.568373 7.321350 7.829934 23 C 9.563813 7.549693 7.587106 7.508780 7.869184 24 C 8.700052 6.689631 6.544533 6.558746 6.808066 25 C 7.654333 5.489416 5.290308 5.200558 5.507877 26 C 3.286682 2.527581 1.516864 2.516092 3.004560 27 C 4.015932 3.635035 2.525562 3.555352 3.568934 28 C 4.597002 4.770496 3.793368 4.696418 4.573076 29 C 4.611655 5.105913 4.334036 5.072247 5.081578 30 C 3.982524 4.384338 3.832071 4.406299 4.702608 31 C 3.267448 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120725 6.636841 7.565517 33 H 1.077258 2.824837 3.698111 4.708380 5.895252 34 H 4.697007 2.633770 1.919648 2.483456 3.013871 35 H 4.636696 2.754299 2.157624 1.089690 2.154098 36 H 7.920475 5.584588 5.822672 4.937015 5.689069 37 H 8.702494 6.484997 6.814036 6.306308 7.010536 38 H 10.308099 8.251585 8.534817 8.253748 8.806342 39 H 9.005087 7.135510 6.874230 7.026171 7.143407 40 H 7.113662 4.984594 4.556737 4.566843 4.735451 41 H 4.521880 3.892938 2.721754 3.781077 3.655998 42 H 5.435036 6.152908 5.413376 6.115616 6.037960 43 H 4.440121 5.042628 4.676277 5.094725 5.453750 44 H 2.641377 1.086391 2.182793 2.664384 4.134892 45 H 3.273565 1.087388 2.157177 2.845419 4.211856 46 H 6.180238 4.173880 2.771182 2.157545 1.088315 47 H 6.752932 4.686625 3.498718 2.163836 1.088398 48 H 5.817109 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714053 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446845 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723860 10.261830 6.736605 27 C 4.828743 7.189093 6.532472 10.539373 7.366110 28 C 6.072040 8.467761 7.876907 11.882600 8.742264 29 C 6.522585 8.911163 8.508713 12.903267 9.519750 30 C 5.828406 8.133704 7.910526 12.685553 9.047990 31 C 4.499300 6.780697 6.560073 11.429130 7.715335 32 H 7.056273 8.494462 7.725604 10.095573 8.029944 33 H 5.475629 7.186641 7.019952 11.443348 8.012828 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570812 2.155593 38 H 6.851587 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755721 4.031659 2.676575 4.580872 2.144141 41 H 4.849160 7.104818 6.271749 9.807041 6.924376 42 H 7.579831 9.970927 9.580757 13.925775 10.588266 43 H 6.473448 8.682422 8.600894 13.557686 9.809168 44 H 3.045367 4.662982 4.600195 9.537717 5.744859 45 H 2.630114 3.928216 3.453825 7.855887 4.313815 46 H 2.745225 4.783693 4.141548 8.473335 5.015219 47 H 2.699288 4.527019 4.395811 9.380710 5.560378 48 H 3.427760 5.713925 5.375396 10.150846 6.475447 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002527 7.889285 6.678362 27 C 8.708341 9.621395 9.373710 8.144677 7.051943 28 C 10.085289 11.002946 10.737475 9.490124 8.418089 29 C 10.820783 11.835262 11.697758 10.510043 9.360669 30 C 10.278916 11.387226 11.410100 10.320390 9.088987 31 C 8.922698 10.050321 10.128466 9.088324 7.828921 32 H 8.952149 9.515703 9.234400 8.341212 7.701078 33 H 8.978941 10.029593 10.217177 9.383649 8.255834 34 H 5.152255 6.030223 5.847307 4.707379 3.523098 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910545 4.235532 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090324 8.710364 7.424905 6.429668 42 H 11.895416 12.901258 12.738031 11.530909 10.401180 43 H 10.988961 12.147513 12.255281 11.215608 9.954352 44 H 6.706767 7.877230 8.208383 7.448736 6.200837 45 H 5.307371 6.354004 6.568927 5.799432 4.633500 46 H 6.364349 7.339637 7.212873 6.060848 4.841176 47 H 6.750102 7.894847 8.043397 7.082264 5.781782 48 H 7.781490 8.868910 8.852952 7.736329 6.466773 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146374 5.145843 5.725097 6.274690 6.269734 33 H 3.384809 4.294033 4.722370 4.435479 3.549169 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708933 3.937825 4.876131 4.948630 4.037524 36 H 7.235091 8.257740 9.529635 9.937888 9.111975 37 H 8.324826 9.154264 10.513478 11.134166 10.469999 38 H 10.034892 10.648211 12.030638 12.830826 12.334616 39 H 8.106734 8.179948 9.477239 10.591414 10.541766 40 H 5.850902 6.104228 7.452406 8.450284 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897035 4.195361 5.173837 5.234489 4.261350 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360026 3.612577 4.717619 5.485746 5.324486 47 H 3.996330 4.612016 5.523566 5.913402 5.448329 48 H 2.664194 3.039434 3.796019 4.215343 3.950255 31 32 33 34 35 31 C 0.000000 32 H 5.728755 0.000000 33 H 2.925683 4.152312 0.000000 34 H 4.416534 5.378302 5.239255 0.000000 35 H 2.802890 7.007244 4.400769 3.492131 0.000000 36 H 7.762249 9.341131 8.022055 5.255942 5.199293 37 H 9.095782 9.397585 9.049959 5.699005 6.827653 38 H 10.983218 10.334221 10.833394 7.059763 8.936286 39 H 9.382297 8.349315 9.756999 4.968028 8.038921 40 H 7.071519 7.170747 7.728569 2.697884 5.585441 41 H 3.358203 5.068175 4.992389 3.153525 4.414107 42 H 3.376697 6.959529 5.209115 6.904068 5.946092 43 H 2.129267 6.949392 3.779317 6.532674 4.528910 44 H 2.970164 5.152673 2.544666 3.532863 2.452073 45 H 4.131226 4.678885 3.707850 2.392766 3.254881 46 H 4.353080 7.437944 6.386782 2.556853 3.053973 47 H 4.501035 8.581265 6.690938 3.842501 2.509436 48 H 3.199722 7.599724 5.770372 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845875 10.140862 7.356127 5.430046 42 H 10.993069 12.212224 13.901581 11.573618 9.471833 43 H 9.607852 11.095341 13.061158 11.490820 9.186486 44 H 5.523334 6.715921 8.683784 7.987749 5.781766 45 H 4.825216 5.497318 7.203568 6.323030 4.276897 46 H 5.801273 6.804487 8.360292 6.285683 3.968383 47 H 5.430125 6.938922 8.819476 7.495892 5.128475 48 H 6.718467 8.073491 9.858022 7.989853 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655003 6.243960 4.713558 0.000000 45 H 4.477673 7.181811 6.118638 1.767398 0.000000 46 H 3.373228 6.437555 6.188000 4.651100 4.329901 47 H 4.721968 6.817002 6.074847 4.767974 4.905316 48 H 3.317000 5.104603 4.705756 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767752940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369280929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000015 0.000018 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1270 224. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004749 0.000001659 2 9 0.000002609 0.000003763 0.000001706 3 9 -0.000001997 -0.000001736 -0.000000982 4 8 -0.000000856 -0.000001048 -0.000000549 5 7 0.000004118 -0.000000997 0.000000192 6 7 0.000003903 -0.000003147 -0.000000508 7 7 0.000006260 -0.000002446 0.000000101 8 7 -0.000001482 0.000001134 0.000000146 9 7 -0.000003425 -0.000006604 -0.000002956 10 6 0.000005317 -0.000004037 -0.000000556 11 6 0.000005364 -0.000000734 0.000000685 12 6 0.000002557 0.000000406 0.000000618 13 6 0.000000224 0.000000770 0.000000263 14 6 -0.000000890 0.000002787 0.000000878 15 6 -0.000003340 0.000002971 0.000000529 16 6 -0.000000542 0.000002456 0.000000947 17 6 -0.000000345 0.000003159 0.000001125 18 6 -0.000000936 0.000001346 0.000000146 19 6 -0.000002744 -0.000005484 -0.000002157 20 6 -0.000001503 -0.000000393 -0.000000468 21 6 -0.000000954 -0.000000327 -0.000000220 22 6 -0.000001500 -0.000001871 -0.000000852 23 6 -0.000002578 -0.000003585 -0.000001753 24 6 -0.000003076 -0.000003725 -0.000001967 25 6 -0.000002603 -0.000002109 -0.000001209 26 6 0.000000196 0.000000939 0.000000363 27 6 -0.000000908 -0.000000526 -0.000000315 28 6 -0.000000991 -0.000000313 -0.000000231 29 6 0.000000223 0.000001188 0.000000408 30 6 0.000001379 0.000002559 0.000001168 31 6 0.000001355 0.000002378 0.000001126 32 1 0.000005613 -0.000005606 -0.000001135 33 1 0.000005863 0.000000815 0.000001252 34 1 -0.000001118 -0.000001036 -0.000000486 35 1 -0.000000035 0.000004100 0.000001450 36 1 -0.000000090 0.000003915 0.000001412 37 1 -0.000000102 0.000001016 0.000000371 38 1 -0.000000951 -0.000001825 -0.000000789 39 1 -0.000003876 -0.000005106 -0.000002445 40 1 -0.000003045 -0.000002223 -0.000001228 41 1 -0.000001789 -0.000001743 -0.000000923 42 1 0.000000127 0.000001265 0.000000482 43 1 0.000002256 0.000003810 0.000001710 44 1 0.000003476 0.000001973 0.000001246 45 1 0.000002622 0.000000065 0.000000391 46 1 -0.000004191 0.000001590 -0.000000095 47 1 -0.000004130 0.000004346 0.000000881 48 1 -0.000003453 0.000003121 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006604 RMS 0.000002402 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 0.000000045 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 95 DE= -3.55D-11 DEPred=-2.00D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00260 0.00268 0.00323 0.00682 Eigenvalues --- 0.00837 0.01150 0.01416 0.01602 0.01693 Eigenvalues --- 0.01840 0.01899 0.01943 0.02108 0.02126 Eigenvalues --- 0.02184 0.02193 0.02227 0.02239 0.02245 Eigenvalues --- 0.02252 0.02258 0.02272 0.02281 0.02294 Eigenvalues --- 0.02309 0.02315 0.02327 0.02352 0.02515 Eigenvalues --- 0.02629 0.02782 0.03713 0.03974 0.04696 Eigenvalues --- 0.04811 0.04992 0.05418 0.05467 0.05598 Eigenvalues --- 0.05701 0.05907 0.05997 0.06526 0.06918 Eigenvalues --- 0.07590 0.08185 0.08462 0.09600 0.12930 Eigenvalues --- 0.14935 0.15179 0.15890 0.15910 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16021 Eigenvalues --- 0.16031 0.16083 0.16115 0.16752 0.17266 Eigenvalues --- 0.19259 0.19858 0.21382 0.22037 0.22054 Eigenvalues --- 0.22734 0.22910 0.23151 0.23815 0.23965 Eigenvalues --- 0.24474 0.24599 0.24703 0.24995 0.25018 Eigenvalues --- 0.25400 0.25617 0.25802 0.26565 0.27258 Eigenvalues --- 0.29583 0.29935 0.30538 0.31593 0.32519 Eigenvalues --- 0.33349 0.34050 0.34772 0.34965 0.35030 Eigenvalues --- 0.35084 0.35124 0.35347 0.35835 0.35941 Eigenvalues --- 0.35956 0.35993 0.36038 0.36063 0.36208 Eigenvalues --- 0.36387 0.36502 0.36600 0.36985 0.38287 Eigenvalues --- 0.39509 0.41199 0.41978 0.42532 0.42777 Eigenvalues --- 0.43116 0.43737 0.46161 0.46228 0.46622 Eigenvalues --- 0.46923 0.47320 0.47622 0.48026 0.48374 Eigenvalues --- 0.48843 0.49378 0.50391 0.52153 0.52704 Eigenvalues --- 0.53445 0.53708 0.54694 0.55641 0.60191 Eigenvalues --- 0.63588 0.67420 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.90557768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73266306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.390748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902086 8.102015 6.705057 2 9 0 -1.702555 11.028488 3.033293 3 9 0 2.318809 9.176356 -0.076754 4 8 0 1.178279 8.316380 4.488217 5 7 0 1.080232 11.285379 4.982134 6 7 0 2.363811 11.070241 5.335472 7 7 0 2.163380 13.021374 4.213838 8 7 0 -0.479516 7.325996 6.511641 9 7 0 3.574670 4.013526 12.030629 10 6 0 2.969221 12.138448 4.854002 11 6 0 0.981890 12.445080 4.312222 12 6 0 0.046760 10.313265 5.239724 13 6 0 0.063704 9.133607 4.237817 14 6 0 -1.257060 8.317695 4.394703 15 6 0 -1.259711 7.087771 3.486257 16 6 0 -1.426517 7.894088 5.823187 17 6 0 -2.170238 7.374728 8.071356 18 6 0 -0.876686 7.028110 7.795297 19 6 0 2.819467 4.524402 11.314624 20 6 0 0.069472 6.386036 8.712875 21 6 0 -0.207171 6.275918 10.079596 22 6 0 0.688089 5.664657 10.935348 23 6 0 1.889303 5.153256 10.433627 24 6 0 2.179081 5.260951 9.070864 25 6 0 1.273983 5.871939 8.223274 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220302 9.175146 1.993041 28 6 0 1.315251 9.632004 0.691711 29 6 0 0.419263 10.535688 0.152280 30 6 0 -0.609690 11.000325 0.959606 31 6 0 -0.701802 10.541729 2.258288 32 1 0 4.029132 12.288325 4.975966 33 1 0 0.044336 12.819372 3.936216 34 1 0 0.998553 7.859055 5.327136 35 1 0 -2.084891 8.972567 4.124032 36 1 0 -2.727237 7.231606 8.980889 37 1 0 -1.123513 6.681901 10.483703 38 1 0 0.467902 5.586065 11.989908 39 1 0 3.106911 4.864979 8.684421 40 1 0 1.491764 5.950201 7.168699 41 1 0 1.938759 8.470446 2.379772 42 1 0 0.529060 10.867698 -0.869140 43 1 0 -1.335766 11.712407 0.596548 44 1 0 -0.907759 10.831028 5.207151 45 1 0 0.197793 9.919839 6.242131 46 1 0 -0.407944 6.452244 3.720837 47 1 0 -2.174149 6.514493 3.626851 48 1 0 -1.195214 7.385572 2.441258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846130 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648624 4.215631 4.783235 0.000000 5 N 5.381554 3.407034 5.619111 3.011399 0.000000 6 N 6.198047 4.673019 5.734197 3.115618 1.348595 7 N 7.487670 4.506743 5.763463 4.814840 2.185673 8 N 2.551168 5.225245 7.393336 2.797032 4.522048 9 N 9.328763 12.570237 13.221979 9.008063 10.429925 10 C 7.361483 5.135415 5.788730 4.236683 2.076638 11 C 6.298662 3.293727 5.633385 4.137114 1.342893 12 C 3.966423 2.905166 5.892344 2.415088 1.442020 13 C 3.993415 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065992 5.789479 2.437134 3.822977 15 C 3.753233 3.991308 5.464708 2.908127 5.033180 16 C 1.731540 4.205256 7.104997 2.957269 4.300235 17 C 1.712111 6.241056 9.475711 4.993812 5.949961 18 C 2.538531 6.273896 8.763295 4.101133 5.465140 19 C 8.172123 11.460029 12.314821 7.979499 9.425294 20 C 3.975686 7.546529 9.492259 4.775292 6.240483 21 C 4.688786 8.629802 10.860229 6.111176 7.261971 22 C 6.060151 9.845219 11.672946 6.988377 8.196770 23 C 6.749432 10.108648 11.262235 6.771913 8.244775 24 C 6.283864 9.207815 9.951323 5.598026 7.363350 25 C 4.971698 7.898461 8.994515 4.464874 6.312517 26 C 5.203108 2.364142 3.615168 2.348882 2.871528 27 C 6.352069 3.613875 2.343240 2.639157 3.661609 28 C 7.502475 4.066980 1.343608 4.020335 4.603978 29 C 7.739057 3.611814 2.347022 4.929684 4.932181 30 C 6.831214 2.344210 3.602362 4.780324 4.372394 31 C 5.528761 1.356124 4.054720 3.668715 3.338862 32 H 8.279898 6.181699 6.175722 4.913411 3.114795 33 H 6.212997 2.659729 5.877816 4.676267 2.126067 34 H 4.143993 4.754262 5.716676 0.972230 3.444618 35 H 2.843828 2.358538 6.089393 3.348357 4.012909 36 H 2.442867 7.130231 10.549196 6.050941 6.849813 37 H 4.411147 8.645041 11.383987 6.626886 7.504383 38 H 6.753997 10.702889 12.724794 8.014650 9.053509 39 H 7.106640 9.646505 9.796288 5.765406 7.683482 40 H 4.914385 7.286581 7.974251 3.589158 5.780532 41 H 6.502123 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586834 5.969253 5.891999 43 H 7.266509 2.557343 4.498979 5.744433 5.025213 44 H 3.697103 2.323005 6.408458 3.345426 2.051627 45 H 3.623263 3.890639 6.706697 2.570729 2.056937 46 H 4.224696 4.805283 5.410884 2.565147 5.211979 47 H 3.539133 4.577212 6.402256 3.902246 5.932043 48 H 4.648298 3.725418 4.679279 3.269544 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802476 12.009800 7.607109 0.000000 10 C 1.318864 1.356005 6.148272 10.857481 0.000000 11 C 2.201574 1.318223 5.760050 11.721238 2.082555 12 C 2.439448 3.586974 3.289150 9.912075 3.467111 13 C 3.200920 4.418591 2.955135 9.963434 4.225019 14 C 4.644594 5.818652 2.463629 10.008938 5.715816 15 C 5.692941 6.888728 3.133434 10.287299 6.727848 16 C 4.969145 6.462695 1.301349 8.865831 6.186795 17 C 6.457513 8.096005 2.300788 7.744513 7.710930 18 C 5.735014 7.614990 1.376318 6.843999 7.039728 19 C 8.877268 11.092797 6.465358 1.159305 9.986779 20 C 6.213905 8.285741 2.455675 5.377983 7.509307 21 C 7.218185 9.248124 3.729227 4.819468 8.471455 22 C 7.961595 10.073553 4.867497 3.501175 9.170403 23 C 7.824772 10.033354 5.070905 2.586476 9.005073 24 C 6.909061 9.155060 4.228731 3.501991 8.105937 25 C 6.045616 8.245061 2.849338 4.821079 7.314025 26 C 3.629050 4.166223 4.411392 11.314358 4.264320 27 C 4.008845 4.540353 5.169766 11.529897 4.474928 28 C 4.973180 4.961102 6.512331 12.854701 5.132499 29 C 5.561699 5.071177 7.179930 13.913675 5.583666 30 C 5.291011 4.729121 6.659034 13.743790 5.410199 31 C 4.375656 4.264045 5.336793 12.506169 4.771127 32 H 2.094341 2.144582 6.878292 10.883340 1.077380 33 H 3.224491 2.146678 6.089697 12.470995 3.140215 34 H 3.489371 5.407938 1.967712 8.146244 4.735039 35 H 5.065448 5.869302 3.314982 10.914990 6.008303 36 H 7.344587 8.953453 3.340411 7.705257 8.576592 37 H 7.610732 9.502831 4.075153 5.620154 8.844089 38 H 8.829053 10.891544 5.825493 3.482319 10.005572 39 H 7.090341 9.348965 4.862102 3.484376 8.221583 40 H 5.507812 7.693098 2.492084 5.632723 6.770163 41 H 3.959263 4.911741 4.922414 10.755435 4.542897 42 H 6.473372 5.757255 8.248443 14.921777 6.350083 43 H 6.046209 5.200212 7.413642 14.632954 6.069625 44 H 3.282813 3.900792 3.764350 10.636275 4.106706 45 H 2.614783 4.194881 2.694328 8.932779 3.811816 46 H 5.622772 7.071649 2.925261 9.532114 6.709860 47 H 6.653368 7.842079 3.442722 10.484619 7.719393 48 H 5.883870 6.795915 4.133255 11.228469 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504110 1.499575 2.477744 17 C 7.055174 4.644159 4.772858 3.903954 4.683433 18 C 6.702961 4.263325 4.239471 3.656740 4.326441 19 C 10.730679 8.837603 8.883704 8.882141 9.192056 20 C 7.543890 5.242749 5.251221 4.913003 5.438446 21 C 8.528483 6.307852 6.508928 6.130997 6.726000 22 C 9.482946 7.379768 7.568381 7.321355 7.829951 23 C 9.563770 7.549654 7.587099 7.508787 7.869219 24 C 8.699980 6.689566 6.544511 6.558752 6.808113 25 C 7.654269 5.489355 5.290286 5.200563 5.507921 26 C 3.286697 2.527580 1.516864 2.516092 3.004560 27 C 4.015957 3.635034 2.525562 3.555352 3.568934 28 C 4.597024 4.770494 3.793368 4.696418 4.573078 29 C 4.611664 5.105910 4.334036 5.072249 5.081583 30 C 3.982522 4.384335 3.832071 4.406301 4.702613 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453057 5.120715 6.636835 7.565504 33 H 1.077257 2.824839 3.698135 4.708390 5.895273 34 H 4.697016 2.633761 1.919646 2.483459 3.013880 35 H 4.636691 2.754301 2.157624 1.089691 2.154098 36 H 7.920505 5.584621 5.822687 4.937014 5.689051 37 H 8.702537 6.485033 6.814062 6.306313 7.010531 38 H 10.308111 8.251591 8.534831 8.253753 8.806353 39 H 9.004986 7.135424 6.874197 7.026177 7.143466 40 H 7.113571 4.984506 4.556698 4.566849 4.735511 41 H 4.521911 3.892938 2.721754 3.781076 3.655996 42 H 5.435044 6.152904 5.413376 6.115618 6.037965 43 H 4.440110 5.042625 4.676277 5.094727 5.453756 44 H 2.641370 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180248 4.173877 2.771178 2.157545 1.088315 47 H 6.752939 4.686626 3.498717 2.163836 1.088398 48 H 5.817123 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192132 5.723864 10.261828 6.736606 27 C 4.828745 7.189101 6.532480 10.539386 7.366119 28 C 6.072042 8.467768 7.876915 11.882615 8.742274 29 C 6.522587 8.911170 8.508719 12.903273 9.519756 30 C 5.828408 8.133711 7.910528 12.685547 9.047989 31 C 4.499302 6.780705 6.560073 11.429119 7.715331 32 H 7.056288 8.494531 7.725641 10.095561 8.029969 33 H 5.475627 7.186645 7.019936 11.443285 8.012797 34 H 2.475533 4.219781 3.209176 7.091237 3.807388 35 H 2.117476 4.259313 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719386 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755724 4.031665 2.676578 4.580872 2.144142 41 H 4.849163 7.104828 6.271760 9.807063 6.924391 42 H 7.579834 9.970933 9.580763 13.925784 10.588273 43 H 6.473449 8.682428 8.600894 13.557674 9.809163 44 H 3.045362 4.662996 4.600179 9.537661 5.744827 45 H 2.630127 3.928260 3.453828 7.855832 4.313793 46 H 2.745229 4.783688 4.141565 8.473391 5.015252 47 H 2.699282 4.526990 4.395810 9.380752 5.560393 48 H 3.427759 5.713912 5.375404 10.150890 6.475467 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054919 9.002525 7.889272 6.678348 27 C 8.708362 9.621415 9.373722 8.144677 7.051940 28 C 10.085310 11.002967 10.737488 9.490127 8.418090 29 C 10.820797 11.835276 11.697764 10.510040 9.360665 30 C 10.278923 11.387230 11.410095 10.320376 9.088974 31 C 8.922704 10.050323 10.128456 9.088305 7.828903 32 H 8.952225 9.515764 9.234399 8.341154 7.701030 33 H 8.978929 10.029567 10.217123 9.383575 8.255770 34 H 5.152278 6.030241 5.847310 4.707365 3.523082 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910537 4.235527 5.267108 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289044 9.090352 8.710384 7.424912 6.429672 42 H 11.895431 12.901273 12.738039 11.530909 10.401178 43 H 10.988964 12.147512 12.255271 11.215590 9.954336 44 H 6.706756 7.877205 8.208332 7.448666 6.200771 45 H 5.307381 6.353995 6.568878 5.799351 4.633423 46 H 6.364371 7.339669 7.212924 6.060913 4.841236 47 H 6.750099 7.894856 8.043433 7.082320 5.781833 48 H 7.781501 8.868931 8.852991 7.736379 6.466817 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146339 5.145799 5.725035 6.274618 6.269670 33 H 3.384852 4.294090 4.722431 4.435533 3.549209 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037525 36 H 7.235103 8.257750 9.529643 9.937895 9.111983 37 H 8.324850 9.154294 10.513506 11.134188 10.470016 38 H 10.034908 10.648238 12.030665 12.830845 12.334626 39 H 8.106710 8.179939 9.477235 10.591403 10.541744 40 H 5.850875 6.104211 7.452396 8.450271 8.274823 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433380 5.669103 6.124916 5.452022 46 H 3.360020 3.612569 4.717614 5.485744 5.324485 47 H 3.996333 4.612018 5.523571 5.913412 5.448341 48 H 2.664200 3.039440 3.796026 4.215352 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728709 0.000000 33 H 2.925717 4.152312 0.000000 34 H 4.416534 5.378304 5.239268 0.000000 35 H 2.802891 7.007233 4.400771 3.492134 0.000000 36 H 7.762259 9.341217 8.022062 5.255960 5.199290 37 H 9.095799 9.397707 9.049973 5.699039 6.827652 38 H 10.983225 10.334313 10.833379 7.059788 8.936284 39 H 9.382268 8.349203 9.756905 4.968000 8.038920 40 H 7.071491 7.170643 7.728487 2.697839 5.585442 41 H 3.358203 5.068144 4.992446 3.153528 4.414105 42 H 3.376697 6.959450 5.209168 6.904070 5.946093 43 H 2.129267 6.949325 3.779343 6.532674 4.528912 44 H 2.970169 5.152674 2.544655 3.532852 2.452073 45 H 4.131225 4.678894 3.707841 2.392752 3.254891 46 H 4.353077 7.437931 6.386803 2.556863 3.053972 47 H 4.501044 8.581255 6.690955 3.842506 2.509439 48 H 3.199728 7.599706 5.770404 3.655830 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178080 8.845909 10.140897 7.356125 5.430033 42 H 10.993075 12.212246 13.901601 11.573611 9.471823 43 H 9.607858 11.095354 13.061161 11.490793 9.186463 44 H 5.523354 6.715937 8.683771 7.987661 5.781683 45 H 4.825266 5.497366 7.203576 6.322923 4.276788 46 H 5.801264 6.804494 8.360318 6.285760 3.968462 47 H 5.430090 6.938896 8.819475 7.495966 5.128550 48 H 6.718450 8.073489 9.858037 7.989915 5.623952 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181806 6.118636 1.767398 0.000000 46 H 3.373219 6.437553 6.188000 4.651095 4.329902 47 H 4.721967 6.817013 6.074860 4.767972 4.905321 48 H 3.317005 5.104612 4.705764 4.427636 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768450095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369978094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000021 -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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3403 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000004771 0.000001670 2 9 0.000002506 0.000003731 0.000001759 3 9 -0.000002159 -0.000001668 -0.000000840 4 8 -0.000000892 -0.000000937 -0.000000474 5 7 0.000004013 -0.000001288 0.000000314 6 7 0.000003840 -0.000003099 -0.000000512 7 7 0.000006318 -0.000002596 -0.000000068 8 7 -0.000001145 0.000000903 0.000000272 9 7 -0.000003289 -0.000006736 -0.000002854 10 6 0.000005251 -0.000003911 -0.000000540 11 6 0.000005554 -0.000000485 0.000000804 12 6 0.000002650 0.000000668 0.000000558 13 6 0.000000426 0.000000627 0.000000389 14 6 -0.000000973 0.000002735 0.000000832 15 6 -0.000003280 0.000002911 0.000000390 16 6 -0.000001014 0.000002764 0.000000695 17 6 -0.000000211 0.000003243 0.000001189 18 6 -0.000001022 0.000001296 0.000000292 19 6 -0.000003112 -0.000005210 -0.000002462 20 6 -0.000001539 -0.000000363 -0.000000364 21 6 -0.000000901 -0.000000273 -0.000000312 22 6 -0.000001408 -0.000001876 -0.000000853 23 6 -0.000002453 -0.000003680 -0.000001721 24 6 -0.000003064 -0.000003786 -0.000001832 25 6 -0.000002637 -0.000002118 -0.000001126 26 6 0.000000174 0.000000795 0.000000285 27 6 -0.000000938 -0.000000444 -0.000000342 28 6 -0.000000730 -0.000000380 -0.000000425 29 6 0.000000068 0.000001134 0.000000534 30 6 0.000001346 0.000002592 0.000001104 31 6 0.000001492 0.000002426 0.000001062 32 1 0.000005548 -0.000005640 -0.000001078 33 1 0.000005809 0.000000746 0.000001130 34 1 -0.000001117 -0.000001020 -0.000000537 35 1 -0.000000023 0.000004089 0.000001460 36 1 -0.000000091 0.000003879 0.000001354 37 1 -0.000000057 0.000001024 0.000000351 38 1 -0.000000936 -0.000001821 -0.000000813 39 1 -0.000003916 -0.000005138 -0.000002435 40 1 -0.000003071 -0.000002245 -0.000001284 41 1 -0.000001791 -0.000001758 -0.000000890 42 1 0.000000139 0.000001266 0.000000463 43 1 0.000002273 0.000003795 0.000001706 44 1 0.000003473 0.000001923 0.000001316 45 1 0.000002615 0.000000033 0.000000426 46 1 -0.000004210 0.000001577 -0.000000056 47 1 -0.000004158 0.000004394 0.000000868 48 1 -0.000003441 0.000003147 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000054 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 96 DE= 6.09D-11 DEPred=-2.39D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00243 0.00265 0.00299 0.00678 Eigenvalues --- 0.00837 0.01151 0.01419 0.01610 0.01693 Eigenvalues --- 0.01837 0.01900 0.01949 0.02108 0.02126 Eigenvalues --- 0.02184 0.02193 0.02227 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02294 Eigenvalues --- 0.02308 0.02314 0.02327 0.02367 0.02524 Eigenvalues --- 0.02644 0.02779 0.03712 0.03971 0.04697 Eigenvalues --- 0.04777 0.05008 0.05416 0.05464 0.05597 Eigenvalues --- 0.05699 0.05926 0.05981 0.06528 0.06936 Eigenvalues --- 0.07600 0.08236 0.08427 0.09593 0.12946 Eigenvalues --- 0.14928 0.15113 0.15882 0.15907 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16029 0.16083 0.16106 0.16727 0.17262 Eigenvalues --- 0.19265 0.19888 0.21284 0.22039 0.22074 Eigenvalues --- 0.22750 0.22899 0.23166 0.23818 0.23964 Eigenvalues --- 0.24483 0.24594 0.24697 0.24996 0.25017 Eigenvalues --- 0.25404 0.25626 0.25797 0.26572 0.27204 Eigenvalues --- 0.29557 0.29921 0.30532 0.31583 0.32489 Eigenvalues --- 0.33357 0.34048 0.34786 0.34963 0.35031 Eigenvalues --- 0.35070 0.35128 0.35349 0.35834 0.35940 Eigenvalues --- 0.35955 0.35993 0.36038 0.36062 0.36202 Eigenvalues --- 0.36388 0.36502 0.36604 0.36986 0.38350 Eigenvalues --- 0.39514 0.41221 0.41873 0.42456 0.42785 Eigenvalues --- 0.43109 0.43722 0.46155 0.46221 0.46618 Eigenvalues --- 0.46917 0.47321 0.47618 0.48008 0.48366 Eigenvalues --- 0.48842 0.49344 0.50325 0.52183 0.52722 Eigenvalues --- 0.53397 0.53681 0.54692 0.55644 0.60196 Eigenvalues --- 0.63592 0.67538 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.48237478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08126203D-03 Quartic linear search produced a step of -0.87989. Iteration 1 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58391 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 0.00000 -0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 -0.00000 0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 -0.00000 0.00000 -0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 0.00000 -0.00000 2.07774 A79 2.12194 0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A82 2.05745 -0.00000 -0.00000 0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 0.00000 0.00001 0.00000 0.00001 3.13317 D3 0.00537 -0.00000 -0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00001 -0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00002 0.00000 0.00002 1.23638 D6 -0.85903 0.00000 0.00002 0.00000 0.00002 -0.85901 D7 -2.94173 0.00000 0.00002 0.00000 0.00002 -2.94171 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 -0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 0.00000 0.00000 -0.00000 0.00000 -3.07224 D13 0.08154 -0.00000 -0.00000 -0.00000 -0.00000 0.08153 D14 -1.35374 -0.00000 -0.00002 0.00000 -0.00002 -1.35376 D15 2.79100 -0.00000 -0.00003 0.00000 -0.00003 2.79098 D16 0.74364 -0.00000 -0.00003 0.00000 -0.00003 0.74361 D17 1.70189 -0.00000 -0.00002 0.00000 -0.00002 1.70187 D18 -0.43655 -0.00000 -0.00003 0.00000 -0.00002 -0.43658 D19 -2.48392 -0.00000 -0.00003 0.00000 -0.00002 -2.48394 D20 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 -0.00000 0.00000 -3.13514 D24 0.00597 -0.00000 -0.00000 0.00000 -0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 -0.00001 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.770650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102066 6.705074 2 9 0 -1.702573 11.028469 3.033269 3 9 0 2.318832 9.176361 -0.076739 4 8 0 1.178286 8.316408 4.488234 5 7 0 1.080206 11.285399 4.982140 6 7 0 2.363777 11.070281 5.335522 7 7 0 2.163361 13.021388 4.213839 8 7 0 -0.479515 7.325988 6.511638 9 7 0 3.574658 4.013462 12.030598 10 6 0 2.969192 12.138483 4.854048 11 6 0 0.981874 12.445085 4.312200 12 6 0 0.046736 10.313281 5.239720 13 6 0 0.063702 9.133618 4.237820 14 6 0 -1.257053 8.317690 4.394703 15 6 0 -1.259681 7.087759 3.486265 16 6 0 -1.426512 7.894094 5.823189 17 6 0 -2.170216 7.374777 8.071373 18 6 0 -0.876676 7.028126 7.795301 19 6 0 2.819458 4.524352 11.314600 20 6 0 0.069478 6.386037 8.712873 21 6 0 -0.207138 6.275961 10.079603 22 6 0 0.688117 5.664684 10.935348 23 6 0 1.889299 5.153224 10.433611 24 6 0 2.179051 5.260878 9.070839 25 6 0 1.273958 5.871883 8.223256 26 6 0 0.190967 9.630620 2.810350 27 6 0 1.220313 9.175155 1.993050 28 6 0 1.315264 9.632003 0.691716 29 6 0 0.419267 10.535670 0.152273 30 6 0 -0.609697 11.000302 0.959589 31 6 0 -0.701809 10.541715 2.258275 32 1 0 4.029096 12.288373 4.976042 33 1 0 0.044327 12.819358 3.936155 34 1 0 0.998555 7.859073 5.327146 35 1 0 -2.084890 8.972550 4.124020 36 1 0 -2.727209 7.231675 8.980913 37 1 0 -1.123455 6.681990 10.483722 38 1 0 0.467951 5.586123 11.989915 39 1 0 3.106856 4.864860 8.684383 40 1 0 1.491716 5.950114 7.168674 41 1 0 1.938776 8.470466 2.379791 42 1 0 0.529065 10.867673 -0.869149 43 1 0 -1.335779 11.712371 0.596521 44 1 0 -0.907786 10.831038 5.207131 45 1 0 0.197759 9.919861 6.242130 46 1 0 -0.407917 6.452237 3.720868 47 1 0 -2.174120 6.514479 3.626847 48 1 0 -1.195165 7.385552 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381504 3.407047 5.619119 3.011391 0.000000 6 N 6.197987 4.673041 5.734241 3.115622 1.348595 7 N 7.487624 4.506764 5.763460 4.814821 2.185673 8 N 2.551168 5.225254 7.393330 2.797034 4.522060 9 N 9.328763 12.570259 13.221961 9.008063 10.429963 10 C 7.361427 5.135441 5.788765 4.236676 2.076638 11 C 6.298622 3.293740 5.633365 4.137094 1.342893 12 C 3.966378 2.905168 5.892346 2.415086 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065992 5.789478 2.437135 3.822978 15 C 3.753261 3.991310 5.464706 2.908127 5.033180 16 C 1.731539 4.205255 7.104995 2.957267 4.300227 17 C 1.712111 6.241045 9.475705 4.993799 5.949922 18 C 2.538531 6.273898 8.763287 4.101126 5.465130 19 C 8.172122 11.460049 12.314805 7.979499 9.425327 20 C 3.975686 7.546538 9.492249 4.775287 6.240488 21 C 4.688788 8.629801 10.860209 6.111156 7.261946 22 C 6.060153 9.845224 11.672925 6.988361 8.196759 23 C 6.749431 10.108665 11.262220 6.771911 8.244801 24 C 6.283862 9.207842 9.951318 5.598041 7.363408 25 C 4.971695 7.898486 8.994513 4.464890 6.312570 26 C 5.203095 2.364142 3.615169 2.348882 2.871535 27 C 6.352062 3.613875 2.343239 2.639158 3.661615 28 C 7.502469 4.066980 1.343607 4.020336 4.603988 29 C 7.739049 3.611813 2.347022 4.929685 4.932195 30 C 6.831201 2.344210 3.602362 4.780324 4.372410 31 C 5.528746 1.356124 4.054720 3.668715 3.338875 32 H 8.279837 6.181728 6.175777 4.913409 3.114795 33 H 6.212968 2.659726 5.877764 4.676239 2.126066 34 H 4.143979 4.754265 5.716673 0.972230 3.444620 35 H 2.843828 2.358539 6.089391 3.348357 4.012914 36 H 2.442867 7.130217 10.549189 6.050926 6.849765 37 H 4.411150 8.645028 11.383961 6.626856 7.504326 38 H 6.754000 10.702888 12.724768 8.014627 9.053481 39 H 7.106637 9.646542 9.796289 5.765434 7.683569 40 H 4.914380 7.286614 7.974259 3.589198 5.780618 41 H 6.502117 4.497759 2.584041 2.246689 3.928513 42 H 8.762995 4.498326 2.586834 5.969254 5.892015 43 H 7.266496 2.557342 4.498978 5.744434 5.025231 44 H 3.697062 2.323002 6.408455 3.345426 2.051628 45 H 3.623203 3.890637 6.706702 2.570730 2.056935 46 H 4.224712 4.805291 5.410899 2.565155 5.211984 47 H 3.539183 4.577204 6.402248 3.902251 5.932043 48 H 4.648328 3.725423 4.679265 3.269532 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685974 0.000000 9 N 9.802498 12.009838 7.607106 0.000000 10 C 1.318864 1.356005 6.148275 10.857506 0.000000 11 C 2.201574 1.318223 5.760064 11.721283 2.082555 12 C 2.439447 3.586973 3.289169 9.912113 3.467110 13 C 3.200931 4.418586 2.955141 9.963444 4.225024 14 C 4.644599 5.818652 2.463626 10.008932 5.715820 15 C 5.692950 6.888725 3.133415 10.287262 6.727854 16 C 4.969132 6.462689 1.301349 8.865830 6.186783 17 C 6.457455 8.095967 2.300788 7.744513 7.710875 18 C 5.734986 7.614978 1.376318 6.843998 7.039704 19 C 8.877285 11.092830 6.465356 1.159306 9.986798 20 C 6.213891 8.285743 2.455675 5.377983 7.509295 21 C 7.218131 9.248094 3.729225 4.819468 8.471403 22 C 7.961556 10.073536 4.867495 3.501175 9.170365 23 C 7.824781 10.033378 5.070903 2.586476 9.005084 24 C 6.909115 9.155119 4.228730 3.501991 8.105992 25 C 6.045664 8.245113 2.849338 4.821079 7.314073 26 C 3.629079 4.166224 4.411395 11.314362 4.264342 27 C 4.008882 4.540347 5.169765 11.529891 4.474953 28 C 4.973223 4.961103 6.512328 12.854692 5.132536 29 C 5.561744 5.071191 7.179930 13.913673 5.583710 30 C 5.291052 4.729142 6.659037 13.743798 5.410241 31 C 4.375688 4.264060 5.336798 12.506181 4.771158 32 H 2.094341 2.144582 6.878291 10.883356 1.077380 33 H 3.224491 2.146679 6.089715 12.471048 3.140215 34 H 3.489378 5.407932 1.967712 8.146245 4.735038 35 H 5.065456 5.869310 3.314984 10.914991 6.008313 36 H 7.344515 8.953405 3.340411 7.705257 8.576524 37 H 7.610640 9.502766 4.075150 5.620154 8.843998 38 H 8.828991 10.891507 5.825491 3.482319 10.005510 39 H 7.090436 9.349058 4.862102 3.484375 8.221679 40 H 5.507908 7.693184 2.492083 5.632723 6.770254 41 H 3.959294 4.911727 4.922410 10.755421 4.542913 42 H 6.473420 5.757272 8.248441 14.921773 6.350131 43 H 6.046249 5.200241 7.413646 14.632966 6.069669 44 H 3.282810 3.900796 3.764376 10.636322 4.106706 45 H 2.614773 4.194881 2.694348 8.932825 3.811810 46 H 5.622786 7.071650 2.925229 9.532059 6.709870 47 H 6.653375 7.842077 3.442710 10.484587 7.719398 48 H 5.883877 6.795908 4.133235 11.228423 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549846 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055146 4.644130 4.772845 3.903954 4.683446 18 C 6.702959 4.263324 4.239468 3.656738 4.326435 19 C 10.730719 8.837638 8.883712 8.882136 9.192021 20 C 7.543902 5.242762 5.251223 4.913000 5.438429 21 C 8.528469 6.307842 6.508916 6.130993 6.725992 22 C 9.482944 7.379770 7.568374 7.321351 7.829936 23 C 9.563803 7.549684 7.587106 7.508781 7.869188 24 C 8.700041 6.689620 6.544531 6.558747 6.808071 25 C 7.654323 5.489406 5.290306 5.200559 5.507882 26 C 3.286686 2.527581 1.516864 2.516092 3.004561 27 C 4.015938 3.635035 2.525562 3.555351 3.568933 28 C 4.597008 4.770497 3.793368 4.696418 4.573076 29 C 4.611658 5.105913 4.334036 5.072247 5.081581 30 C 3.982524 4.384338 3.832071 4.406300 4.702612 31 C 3.267448 3.082453 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120723 6.636841 7.565513 33 H 1.077257 2.824837 3.698115 4.708382 5.895257 34 H 4.697010 2.633769 1.919648 2.483455 3.013867 35 H 4.636697 2.754301 2.157624 1.089690 2.154098 36 H 7.920469 5.584586 5.822672 4.937015 5.689069 37 H 8.702492 6.484997 6.814038 6.306308 7.010535 38 H 10.308093 8.251580 8.534818 8.253748 8.806343 39 H 9.005073 7.135498 6.874228 7.026173 7.143414 40 H 7.113652 4.984582 4.556735 4.566845 4.735458 41 H 4.521887 3.892939 2.721754 3.781076 3.655995 42 H 5.435039 6.152908 5.413376 6.115616 6.037963 43 H 4.440119 5.042628 4.676277 5.094726 5.453755 44 H 2.641376 1.086391 2.182793 2.664384 4.134893 45 H 3.273564 1.087388 2.157176 2.845420 4.211855 46 H 6.180245 4.173880 2.771185 2.157545 1.088315 47 H 6.752933 4.686625 3.498717 2.163836 1.088398 48 H 5.817111 4.236184 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723860 10.261832 6.736606 27 C 4.828744 7.189093 6.532474 10.539379 7.366113 28 C 6.072040 8.467761 7.876909 11.882607 8.742267 29 C 6.522585 8.911163 8.508714 12.903271 9.519752 30 C 5.828406 8.133703 7.910526 12.685553 9.047990 31 C 4.499300 6.780695 6.560072 11.429129 7.715334 32 H 7.056275 8.494468 7.725609 10.095571 8.029947 33 H 5.475627 7.186633 7.019945 11.443335 8.012820 34 H 2.475527 4.219767 3.209168 7.091238 3.807384 35 H 2.117476 4.259314 4.326532 9.774638 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580872 2.144141 41 H 4.849161 7.104820 6.271752 9.807050 6.924381 42 H 7.579831 9.970927 9.580758 13.925780 10.588269 43 H 6.473448 8.682420 8.600893 13.557685 9.809166 44 H 3.045364 4.662977 4.600188 9.537704 5.744850 45 H 2.630114 3.928217 3.453822 7.855875 4.313808 46 H 2.745221 4.783688 4.141544 8.473338 5.015218 47 H 2.699291 4.527023 4.395817 9.380724 5.560386 48 H 3.427760 5.713925 5.375396 10.150848 6.475447 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015875 9.054910 9.002528 7.889286 6.678362 27 C 8.708345 9.621400 9.373715 8.144681 7.051947 28 C 10.085293 11.002951 10.737481 9.490129 8.418094 29 C 10.820785 11.835265 11.697762 10.510047 9.360672 30 C 10.278915 11.387225 11.410100 10.320391 9.088987 31 C 8.922697 10.050320 10.128465 9.088323 7.828920 32 H 8.952157 9.515710 9.234400 8.341206 7.701074 33 H 8.978932 10.029582 10.217165 9.383637 8.255824 34 H 5.152261 6.030228 5.847310 4.707380 3.523099 35 H 6.801950 8.063854 8.378089 7.511906 6.140011 36 H 2.910543 4.235531 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289024 9.090332 8.710371 7.424912 6.429674 42 H 11.895419 12.901261 12.738036 11.530913 10.401183 43 H 10.988959 12.147511 12.255279 11.215607 9.954351 44 H 6.706759 7.877220 8.208371 7.448723 6.200825 45 H 5.307367 6.353997 6.568916 5.799417 4.633486 46 H 6.364346 7.339636 7.212875 6.060852 4.841179 47 H 6.750109 7.894856 8.043409 7.082278 5.781795 48 H 7.781489 8.868910 8.852954 7.736330 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146368 5.145837 5.725088 6.274678 6.269723 33 H 3.384817 4.294044 4.722382 4.435490 3.549177 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937823 4.876129 4.948628 4.037523 36 H 7.235091 8.257741 9.529635 9.937887 9.111973 37 H 8.324828 9.154269 10.513482 11.134168 10.469998 38 H 10.034893 10.648216 12.030643 12.830828 12.334616 39 H 8.106734 8.179953 9.477245 10.591418 10.541767 40 H 5.850903 6.104231 7.452411 8.450288 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360033 3.612585 4.717629 5.485757 5.324497 47 H 3.996328 4.612013 5.523563 5.913400 5.448329 48 H 2.664192 3.039426 3.796014 4.215344 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728747 0.000000 33 H 2.925689 4.152312 0.000000 34 H 4.416534 5.378304 5.239258 0.000000 35 H 2.802891 7.007243 4.400771 3.492131 0.000000 36 H 7.762247 9.341138 8.022045 5.255945 5.199292 37 H 9.095782 9.397599 9.049952 5.699011 6.827652 38 H 10.983217 10.334231 10.833383 7.059769 8.936286 39 H 9.382296 8.349303 9.756986 4.968027 8.038922 40 H 7.071519 7.170737 7.728559 2.697881 5.585442 41 H 3.358203 5.068173 4.992400 3.153525 4.414104 42 H 3.376697 6.959517 5.209126 6.904069 5.946090 43 H 2.129267 6.949380 3.779321 6.532674 4.528910 44 H 2.970166 5.152673 2.544664 3.532862 2.452077 45 H 4.131226 4.678886 3.707848 2.392764 3.254885 46 H 4.353089 7.437945 6.386791 2.556849 3.053973 47 H 4.501035 8.581263 6.690939 3.842501 2.509433 48 H 3.199727 7.599714 5.770379 3.655808 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845881 10.140870 7.356133 5.430050 42 H 10.993068 12.212225 13.901584 11.573623 9.471837 43 H 9.607848 11.095339 13.061155 11.490819 9.186486 44 H 5.523328 6.715916 8.683775 7.987735 5.781754 45 H 4.825217 5.497319 7.203563 6.323012 4.276880 46 H 5.801268 6.804482 8.360289 6.285689 3.968388 47 H 5.430129 6.938926 8.819484 7.495908 5.128490 48 H 6.718469 8.073490 9.858022 7.989855 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713560 0.000000 45 H 4.477673 7.181811 6.118638 1.767398 0.000000 46 H 3.373234 6.437566 6.188011 4.651101 4.329899 47 H 4.721965 6.817000 6.074847 4.767974 4.905318 48 H 3.316988 5.104604 4.705764 4.427637 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768900999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370428978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000020 0.000019 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000004629 0.000001673 2 9 0.000002549 0.000003752 0.000001747 3 9 -0.000002059 -0.000001714 -0.000000929 4 8 -0.000000850 -0.000001145 -0.000000534 5 7 0.000004034 -0.000001092 0.000000275 6 7 0.000003861 -0.000003147 -0.000000596 7 7 0.000006374 -0.000002557 0.000000110 8 7 -0.000001197 0.000001012 0.000000166 9 7 -0.000003390 -0.000006664 -0.000002925 10 6 0.000005276 -0.000003862 -0.000000582 11 6 0.000005448 -0.000000723 0.000000685 12 6 0.000002645 0.000000551 0.000000613 13 6 0.000000281 0.000000672 0.000000334 14 6 -0.000000913 0.000002740 0.000000785 15 6 -0.000003358 0.000002933 0.000000512 16 6 -0.000000860 0.000002756 0.000000759 17 6 -0.000000315 0.000003281 0.000001127 18 6 -0.000001080 0.000001273 0.000000398 19 6 -0.000002861 -0.000005363 -0.000002275 20 6 -0.000001521 -0.000000400 -0.000000361 21 6 -0.000000947 -0.000000295 -0.000000311 22 6 -0.000001505 -0.000001843 -0.000000874 23 6 -0.000002512 -0.000003629 -0.000001744 24 6 -0.000003038 -0.000003777 -0.000001904 25 6 -0.000002655 -0.000002094 -0.000001154 26 6 0.000000277 0.000000891 0.000000348 27 6 -0.000000925 -0.000000515 -0.000000325 28 6 -0.000000904 -0.000000357 -0.000000275 29 6 0.000000173 0.000001187 0.000000468 30 6 0.000001354 0.000002588 0.000001135 31 6 0.000001367 0.000002396 0.000001077 32 1 0.000005563 -0.000005636 -0.000001115 33 1 0.000005814 0.000000850 0.000001230 34 1 -0.000001075 -0.000000962 -0.000000515 35 1 -0.000000014 0.000004138 0.000001461 36 1 -0.000000044 0.000003894 0.000001347 37 1 -0.000000050 0.000001016 0.000000347 38 1 -0.000000933 -0.000001820 -0.000000781 39 1 -0.000003889 -0.000005135 -0.000002440 40 1 -0.000003047 -0.000002243 -0.000001299 41 1 -0.000001782 -0.000001734 -0.000000896 42 1 0.000000137 0.000001270 0.000000469 43 1 0.000002266 0.000003801 0.000001713 44 1 0.000003452 0.000001966 0.000001248 45 1 0.000002597 0.000000040 0.000000445 46 1 -0.000004180 0.000001599 -0.000000123 47 1 -0.000004137 0.000004346 0.000000917 48 1 -0.000003462 0.000003127 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006664 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000026 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 97 DE= -4.32D-11 DEPred=-2.77D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00237 0.00265 0.00328 0.00687 Eigenvalues --- 0.00825 0.01147 0.01414 0.01607 0.01693 Eigenvalues --- 0.01833 0.01890 0.01942 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02244 Eigenvalues --- 0.02252 0.02258 0.02268 0.02281 0.02294 Eigenvalues --- 0.02307 0.02314 0.02326 0.02356 0.02515 Eigenvalues --- 0.02629 0.02783 0.03716 0.03965 0.04695 Eigenvalues --- 0.04782 0.04988 0.05425 0.05469 0.05596 Eigenvalues --- 0.05700 0.05913 0.05988 0.06525 0.06906 Eigenvalues --- 0.07604 0.08179 0.08471 0.09591 0.12910 Eigenvalues --- 0.14937 0.15159 0.15888 0.15912 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16021 Eigenvalues --- 0.16029 0.16083 0.16115 0.16760 0.17264 Eigenvalues --- 0.19257 0.19915 0.21277 0.22037 0.22053 Eigenvalues --- 0.22728 0.22921 0.23181 0.23821 0.23964 Eigenvalues --- 0.24477 0.24596 0.24700 0.24996 0.25018 Eigenvalues --- 0.25408 0.25622 0.25808 0.26530 0.27271 Eigenvalues --- 0.29597 0.29939 0.30540 0.31582 0.32533 Eigenvalues --- 0.33348 0.34046 0.34774 0.34965 0.35031 Eigenvalues --- 0.35083 0.35128 0.35349 0.35835 0.35942 Eigenvalues --- 0.35956 0.35993 0.36037 0.36065 0.36206 Eigenvalues --- 0.36389 0.36500 0.36599 0.36992 0.38271 Eigenvalues --- 0.39494 0.41245 0.41821 0.42433 0.42785 Eigenvalues --- 0.43121 0.43739 0.46146 0.46222 0.46634 Eigenvalues --- 0.46919 0.47323 0.47619 0.48024 0.48367 Eigenvalues --- 0.48843 0.49371 0.50377 0.52126 0.52707 Eigenvalues --- 0.53406 0.53699 0.54705 0.55621 0.60183 Eigenvalues --- 0.63594 0.67387 1.28929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.46222112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99208622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 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D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.070831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902071 8.102045 6.705065 2 9 0 -1.702565 11.028471 3.033280 3 9 0 2.318834 9.176371 -0.076740 4 8 0 1.178286 8.316392 4.488228 5 7 0 1.080210 11.285392 4.982137 6 7 0 2.363788 11.070268 5.335485 7 7 0 2.163346 13.021396 4.213843 8 7 0 -0.479515 7.325986 6.511637 9 7 0 3.574658 4.013482 12.030611 10 6 0 2.969191 12.138480 4.854017 11 6 0 0.981861 12.445091 4.312221 12 6 0 0.046746 10.313269 5.239724 13 6 0 0.063705 9.133609 4.237819 14 6 0 -1.257053 8.317687 4.394700 15 6 0 -1.259688 7.087759 3.486259 16 6 0 -1.426513 7.894086 5.823185 17 6 0 -2.170223 7.374759 8.071365 18 6 0 -0.876680 7.028118 7.795298 19 6 0 2.819458 4.524368 11.314610 20 6 0 0.069475 6.386035 8.712873 21 6 0 -0.207137 6.275974 10.079605 22 6 0 0.688119 5.664703 10.935353 23 6 0 1.889298 5.153234 10.433618 24 6 0 2.179046 5.260873 9.070843 25 6 0 1.273952 5.871872 8.223257 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220316 9.175154 1.993049 28 6 0 1.315268 9.632011 0.691718 29 6 0 0.419274 10.535685 0.152281 30 6 0 -0.609688 11.000314 0.959600 31 6 0 -0.701802 10.541719 2.258283 32 1 0 4.029099 12.288368 4.975988 33 1 0 0.044305 12.819370 3.936205 34 1 0 0.998557 7.859061 5.327142 35 1 0 -2.084888 8.972551 4.124020 36 1 0 -2.727218 7.231650 8.980903 37 1 0 -1.123451 6.682012 10.483722 38 1 0 0.467957 5.586155 11.989922 39 1 0 3.106849 4.864848 8.684389 40 1 0 1.491708 5.950092 7.168674 41 1 0 1.938777 8.470462 2.379785 42 1 0 0.529074 10.867694 -0.869139 43 1 0 -1.335769 11.712388 0.596537 44 1 0 -0.907778 10.831023 5.207144 45 1 0 0.197777 9.919846 6.242131 46 1 0 -0.407921 6.452236 3.720852 47 1 0 -2.174125 6.514478 3.626845 48 1 0 -1.195180 7.385555 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381518 3.407034 5.619111 3.011399 0.000000 6 N 6.198013 4.673020 5.734200 3.115621 1.348595 7 N 7.487632 4.506744 5.763462 4.814840 2.185673 8 N 2.551168 5.225248 7.393334 2.797033 4.522058 9 N 9.328762 12.570247 13.221969 9.008062 10.429954 10 C 7.361447 5.135417 5.788732 4.236685 2.076638 11 C 6.298625 3.293727 5.633383 4.137114 1.342893 12 C 3.966390 2.905167 5.892343 2.415087 1.442020 13 C 3.993401 2.856768 4.868558 1.404578 2.493484 14 C 2.844358 3.065990 5.789481 2.437135 3.822977 15 C 3.753253 3.991309 5.464713 2.908127 5.033180 16 C 1.731539 4.205252 7.104998 2.957268 4.300230 17 C 1.712111 6.241043 9.475709 4.993803 5.949932 18 C 2.538531 6.273892 8.763292 4.101128 5.465133 19 C 8.172122 11.460038 12.314813 7.979498 9.425319 20 C 3.975685 7.546530 9.492254 4.775288 6.240487 21 C 4.688787 8.629787 10.860210 6.111154 7.261935 22 C 6.060152 9.845209 11.672928 6.988358 8.196747 23 C 6.749431 10.108654 11.262227 6.771911 8.244794 24 C 6.283862 9.207837 9.951329 5.598043 7.363409 25 C 4.971695 7.898483 8.994523 4.464894 6.312574 26 C 5.203098 2.364142 3.615168 2.348882 2.871528 27 C 6.352065 3.613875 2.343240 2.639158 3.661609 28 C 7.502471 4.066980 1.343608 4.020335 4.603978 29 C 7.739051 3.611813 2.347022 4.929685 4.932181 30 C 6.831204 2.344210 3.602362 4.780324 4.372394 31 C 5.528749 1.356124 4.054720 3.668715 3.338862 32 H 8.279862 6.181700 6.175726 4.913414 3.114795 33 H 6.212960 2.659727 5.877810 4.676264 2.126067 34 H 4.143985 4.754263 5.716675 0.972230 3.444625 35 H 2.843828 2.358536 6.089392 3.348357 4.012909 36 H 2.442868 7.130216 10.549193 6.050931 6.849778 37 H 4.411149 8.645008 11.383959 6.626851 7.504310 38 H 6.754000 10.702869 12.724769 8.014623 9.053464 39 H 7.106637 9.646540 9.796304 5.765439 7.683575 40 H 4.914379 7.286617 7.974273 3.589207 5.780632 41 H 6.502121 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.891999 43 H 7.266498 2.557343 4.498979 5.744434 5.025213 44 H 3.697065 2.323006 6.408458 3.345426 2.051627 45 H 3.623226 3.890639 6.706696 2.570728 2.056937 46 H 4.224710 4.805287 5.410898 2.565150 5.211983 47 H 3.539168 4.577207 6.402258 3.902248 5.932043 48 H 4.648318 3.725422 4.679278 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685975 0.000000 9 N 9.802507 12.009837 7.607107 0.000000 10 C 1.318864 1.356005 6.148282 10.857518 0.000000 11 C 2.201574 1.318223 5.760059 11.721270 2.082555 12 C 2.439448 3.586974 3.289160 9.912095 3.467111 13 C 3.200922 4.418591 2.955138 9.963438 4.225020 14 C 4.644596 5.818652 2.463627 10.008933 5.715818 15 C 5.692943 6.888729 3.133422 10.287275 6.727850 16 C 4.969142 6.462691 1.301349 8.865830 6.186791 17 C 6.457483 8.095975 2.300788 7.744512 7.710898 18 C 5.735006 7.614982 1.376318 6.843998 7.039720 19 C 8.877296 11.092829 6.465356 1.159305 9.986811 20 C 6.213909 8.285745 2.455675 5.377983 7.509311 21 C 7.218143 9.248084 3.729223 4.819468 8.471411 22 C 7.961566 10.073526 4.867494 3.501175 9.170373 23 C 7.824793 10.033378 5.070903 2.586476 9.005097 24 C 6.909132 9.155131 4.228732 3.501991 8.106013 25 C 6.045684 8.245127 2.849340 4.821079 7.314096 26 C 3.629052 4.166224 4.411393 11.314359 4.264322 27 C 4.008848 4.540353 5.169766 11.529893 4.474930 28 C 4.973183 4.961101 6.512330 12.854696 5.132502 29 C 5.561701 5.071176 7.179930 13.913673 5.583668 30 C 5.291014 4.729121 6.659035 13.743794 5.410202 31 C 4.375658 4.264045 5.336794 12.506174 4.771129 32 H 2.094341 2.144582 6.878303 10.883380 1.077380 33 H 3.224491 2.146679 6.089705 12.471025 3.140215 34 H 3.489380 5.407945 1.967713 8.146243 4.735047 35 H 5.065450 5.869301 3.314983 10.914990 6.008304 36 H 7.344549 8.953415 3.340411 7.705255 8.576552 37 H 7.610649 9.502747 4.075146 5.620155 8.844001 38 H 8.828998 10.891490 5.825489 3.482319 10.005513 39 H 7.090454 9.349078 4.862104 3.484376 8.221705 40 H 5.507932 7.693209 2.492087 5.632724 6.770284 41 H 3.959266 4.911741 4.922414 10.755427 4.542899 42 H 6.473374 5.757255 8.248442 14.921775 6.350085 43 H 6.046211 5.200212 7.413643 14.632959 6.069627 44 H 3.282812 3.900793 3.764358 10.636296 4.106706 45 H 2.614781 4.194881 2.694340 8.932802 3.811815 46 H 5.622778 7.071655 2.925242 9.532080 6.709867 47 H 6.653370 7.842079 3.442713 10.484597 7.719395 48 H 5.883868 6.795914 4.133242 11.228441 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865813 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504108 1.499574 2.477745 17 C 7.055145 4.644134 4.772847 3.903954 4.683444 18 C 6.702954 4.263319 4.239466 3.656739 4.326439 19 C 10.730706 8.837621 8.883707 8.882137 9.192034 20 C 7.543894 5.242752 5.251220 4.913001 5.438436 21 C 8.528448 6.307825 6.508909 6.130991 6.725999 22 C 9.482923 7.379751 7.568367 7.321350 7.829946 23 C 9.563792 7.549669 7.587101 7.508782 7.869199 24 C 8.700042 6.689611 6.544530 6.558750 6.808082 25 C 7.654327 5.489400 5.290307 5.200562 5.507891 26 C 3.286696 2.527580 1.516864 2.516092 3.004562 27 C 4.015956 3.635033 2.525562 3.555353 3.568937 28 C 4.597022 4.770494 3.793368 4.696420 4.573081 29 C 4.611663 5.105910 4.334036 5.072249 5.081586 30 C 3.982521 4.384335 3.832071 4.406300 4.702616 31 C 3.267447 3.082451 2.547026 3.133513 3.707965 32 H 3.122628 4.453057 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698132 4.708386 5.895271 34 H 4.697021 2.633766 1.919647 2.483458 3.013873 35 H 4.636690 2.754302 2.157624 1.089690 2.154098 36 H 7.920469 5.584592 5.822675 4.937015 5.689065 37 H 8.702462 6.484976 6.814028 6.306304 7.010541 38 H 10.308065 8.251558 8.534809 8.253746 8.806353 39 H 9.005082 7.135492 6.874230 7.026177 7.143426 40 H 7.113668 4.984584 4.556741 4.566850 4.735467 41 H 4.521910 3.892938 2.721754 3.781078 3.655999 42 H 5.435043 6.152904 5.413376 6.115618 6.037969 43 H 4.440109 5.042625 4.676277 5.094726 5.453758 44 H 2.641371 1.086391 2.182793 2.664379 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211859 46 H 6.180252 4.173879 2.771182 2.157545 1.088315 47 H 6.752937 4.686625 3.498718 2.163836 1.088398 48 H 5.817122 4.236188 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684695 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015636 2.496410 3.708590 1.398779 22 C 5.964569 4.392817 3.763966 2.446795 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520974 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478966 3.709558 1.398160 26 C 3.835226 6.192124 5.723860 10.261829 6.736604 27 C 4.828745 7.189096 6.532476 10.539382 7.366115 28 C 6.072042 8.467764 7.876912 11.882610 8.742270 29 C 6.522586 8.911164 8.508715 12.903271 9.519753 30 C 5.828406 8.133703 7.910524 12.685549 9.047988 31 C 4.499299 6.780695 6.560070 11.429123 7.715330 32 H 7.056285 8.494499 7.725633 10.095596 8.029973 33 H 5.475620 7.186618 7.019930 11.443312 8.012802 34 H 2.475531 4.219773 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478770 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719393 2.721821 4.570813 2.155593 38 H 6.851585 5.051157 4.634887 2.667019 3.396711 39 H 6.157446 5.875623 4.619385 2.667692 3.397125 40 H 3.755725 4.031658 2.676575 4.580873 2.144142 41 H 4.849164 7.104824 6.271756 9.807056 6.924386 42 H 7.579833 9.970929 9.580760 13.925781 10.588270 43 H 6.473447 8.682419 8.600890 13.557678 9.809162 44 H 3.045355 4.662970 4.600173 9.537679 5.744830 45 H 2.630121 3.928230 3.453820 7.855853 4.313797 46 H 2.745226 4.783693 4.141555 8.473359 5.015233 47 H 2.699287 4.527014 4.395815 9.380732 5.560389 48 H 3.427760 5.713923 5.375400 10.150864 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054904 9.002525 7.889288 6.678365 27 C 8.708344 9.621399 9.373718 8.144687 7.051953 28 C 10.085292 11.002950 10.737484 9.490137 8.418101 29 C 10.820780 11.835261 11.697762 10.510052 9.360678 30 C 10.278907 11.387217 11.410096 10.320392 9.088990 31 C 8.922688 10.050310 10.128459 9.088323 7.828921 32 H 8.952177 9.515730 9.234425 8.341237 7.701105 33 H 8.978898 10.029548 10.217143 9.383630 8.255821 34 H 5.152258 6.030225 5.847308 4.707381 3.523102 35 H 6.801945 8.063850 8.378088 7.511907 6.140013 36 H 2.910544 4.235531 5.267106 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090334 8.710377 7.424921 6.429683 42 H 11.895414 12.901258 12.738036 11.530919 10.401190 43 H 10.988948 12.147500 12.255273 11.215607 9.954353 44 H 6.706731 7.877190 8.208346 7.448706 6.200811 45 H 5.307350 6.353976 6.568896 5.799402 4.633477 46 H 6.364363 7.339655 7.212894 6.060870 4.841195 47 H 6.750113 7.894862 8.043416 7.082283 5.781798 48 H 7.781498 8.868921 8.852968 7.736346 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146342 5.145803 5.725040 6.274622 6.269673 33 H 3.384848 4.294085 4.722425 4.435527 3.549204 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257744 9.529638 9.937889 9.111974 37 H 8.324818 9.154263 10.513476 11.134158 10.469985 38 H 10.034885 10.648213 12.030640 12.830821 12.334604 39 H 8.106739 8.179962 9.477256 10.591427 10.541772 40 H 5.850911 6.104242 7.452423 8.450299 8.274854 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261356 45 H 3.443952 4.433379 5.669102 6.124916 5.452023 46 H 3.360029 3.612581 4.717627 5.485755 5.324494 47 H 3.996332 4.612019 5.523572 5.913411 5.448338 48 H 2.664198 3.039437 3.796026 4.215354 3.950266 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925712 4.152312 0.000000 34 H 4.416534 5.378313 5.239271 0.000000 35 H 2.802890 7.007234 4.400767 3.492133 0.000000 36 H 7.762248 9.341175 8.022028 5.255950 5.199292 37 H 9.095767 9.397613 9.049906 5.699007 6.827645 38 H 10.983204 10.334247 10.833339 7.059765 8.936280 39 H 9.382299 8.349338 9.756990 4.968029 8.038925 40 H 7.071525 7.170772 7.728571 2.697888 5.585446 41 H 3.358203 5.068148 4.992441 3.153527 4.414106 42 H 3.376697 6.959454 5.209162 6.904070 5.946091 43 H 2.129267 6.949328 3.779338 6.532674 4.528910 44 H 2.970170 5.152673 2.544656 3.532856 2.452073 45 H 4.131225 4.678893 3.707842 2.392757 3.254892 46 H 4.353085 7.437940 6.386805 2.556854 3.053973 47 H 4.501041 8.581258 6.690949 3.842503 2.509436 48 H 3.199731 7.599705 5.770401 3.655818 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687322 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942161 2.466542 0.000000 41 H 8.178075 8.845880 10.140871 7.356145 5.430063 42 H 10.993070 12.212216 13.901577 11.573633 9.471848 43 H 9.607848 11.095323 13.061141 11.490823 9.186494 44 H 5.523323 6.715883 8.683741 7.987722 5.781749 45 H 4.825232 5.497300 7.203539 6.323000 4.276878 46 H 5.801272 6.804497 8.360309 6.285706 3.968402 47 H 5.430118 6.938930 8.819492 7.495913 5.128490 48 H 6.718464 8.073494 9.858033 7.989873 5.623910 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477668 7.181806 6.118636 1.767398 0.000000 46 H 3.373231 6.437565 6.188008 4.651096 4.329900 47 H 4.721970 6.817012 6.074856 4.767970 4.905321 48 H 3.317000 5.104614 4.705768 4.427637 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771584278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4373112203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000032 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2728 373. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000004744 0.000001680 2 9 0.000002558 0.000003736 0.000001739 3 9 -0.000002091 -0.000001704 -0.000000906 4 8 -0.000000851 -0.000001009 -0.000000553 5 7 0.000004000 -0.000001099 0.000000263 6 7 0.000003812 -0.000003110 -0.000000434 7 7 0.000006284 -0.000002532 0.000000022 8 7 -0.000001242 0.000000982 0.000000148 9 7 -0.000003302 -0.000006713 -0.000002857 10 6 0.000005320 -0.000003946 -0.000000581 11 6 0.000005440 -0.000000713 0.000000687 12 6 0.000002715 0.000000618 0.000000607 13 6 0.000000245 0.000000676 0.000000309 14 6 -0.000000914 0.000002744 0.000000832 15 6 -0.000003342 0.000002942 0.000000430 16 6 -0.000000866 0.000002700 0.000000814 17 6 -0.000000271 0.000003240 0.000001110 18 6 -0.000001046 0.000001318 0.000000336 19 6 -0.000003146 -0.000005190 -0.000002519 20 6 -0.000001520 -0.000000366 -0.000000425 21 6 -0.000000901 -0.000000317 -0.000000203 22 6 -0.000001369 -0.000001946 -0.000000882 23 6 -0.000002444 -0.000003686 -0.000001692 24 6 -0.000003052 -0.000003765 -0.000001753 25 6 -0.000002560 -0.000002146 -0.000001164 26 6 0.000000233 0.000000824 0.000000306 27 6 -0.000000965 -0.000000467 -0.000000275 28 6 -0.000000819 -0.000000347 -0.000000372 29 6 0.000000133 0.000001146 0.000000484 30 6 0.000001311 0.000002595 0.000001173 31 6 0.000001446 0.000002406 0.000001079 32 1 0.000005597 -0.000005638 -0.000001090 33 1 0.000005865 0.000000803 0.000001187 34 1 -0.000001131 -0.000001025 -0.000000494 35 1 0.000000002 0.000004079 0.000001459 36 1 -0.000000094 0.000003898 0.000001386 37 1 -0.000000097 0.000000999 0.000000355 38 1 -0.000000953 -0.000001828 -0.000000835 39 1 -0.000003922 -0.000005097 -0.000002441 40 1 -0.000003054 -0.000002216 -0.000001277 41 1 -0.000001792 -0.000001750 -0.000000906 42 1 0.000000137 0.000001264 0.000000457 43 1 0.000002271 0.000003798 0.000001699 44 1 0.000003480 0.000001958 0.000001287 45 1 0.000002601 0.000000040 0.000000409 46 1 -0.000004180 0.000001583 -0.000000067 47 1 -0.000004135 0.000004383 0.000000879 48 1 -0.000003451 0.000003139 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 98 DE= -4.00D-11 DEPred=-9.07D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00240 0.00266 0.00313 0.00692 Eigenvalues --- 0.00838 0.01148 0.01408 0.01608 0.01694 Eigenvalues --- 0.01833 0.01895 0.01949 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02272 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02326 0.02370 0.02520 Eigenvalues --- 0.02640 0.02779 0.03714 0.03967 0.04696 Eigenvalues --- 0.04798 0.05004 0.05421 0.05464 0.05599 Eigenvalues --- 0.05700 0.05913 0.05989 0.06527 0.06919 Eigenvalues --- 0.07599 0.08203 0.08444 0.09592 0.12934 Eigenvalues --- 0.14934 0.15153 0.15886 0.15906 0.15982 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16018 Eigenvalues --- 0.16028 0.16082 0.16114 0.16741 0.17264 Eigenvalues --- 0.19247 0.19887 0.21311 0.22038 0.22063 Eigenvalues --- 0.22728 0.22894 0.23164 0.23823 0.23962 Eigenvalues --- 0.24483 0.24584 0.24696 0.24994 0.25018 Eigenvalues --- 0.25406 0.25636 0.25810 0.26533 0.27277 Eigenvalues --- 0.29593 0.29929 0.30538 0.31575 0.32534 Eigenvalues --- 0.33349 0.34048 0.34782 0.34965 0.35031 Eigenvalues --- 0.35078 0.35132 0.35347 0.35833 0.35942 Eigenvalues --- 0.35956 0.35993 0.36038 0.36063 0.36203 Eigenvalues --- 0.36388 0.36501 0.36600 0.36986 0.38334 Eigenvalues --- 0.39491 0.41287 0.41776 0.42452 0.42782 Eigenvalues --- 0.43116 0.43727 0.46143 0.46225 0.46624 Eigenvalues --- 0.46950 0.47323 0.47617 0.48035 0.48375 Eigenvalues --- 0.48843 0.49351 0.50388 0.52149 0.52720 Eigenvalues --- 0.53382 0.53674 0.54700 0.55643 0.60194 Eigenvalues --- 0.63583 0.67456 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.27320258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99339086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 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 0.000020 0.000004 NO Predicted change in Energy=-9.068873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102053 6.705072 2 9 0 -1.702569 11.028472 3.033271 3 9 0 2.318830 9.176354 -0.076739 4 8 0 1.178285 8.316404 4.488234 5 7 0 1.080211 11.285398 4.982138 6 7 0 2.363782 11.070277 5.335514 7 7 0 2.163367 13.021386 4.213835 8 7 0 -0.479515 7.325995 6.511641 9 7 0 3.574661 4.013469 12.030600 10 6 0 2.969198 12.138479 4.854039 11 6 0 0.981879 12.445086 4.312200 12 6 0 0.046740 10.313282 5.239721 13 6 0 0.063702 9.133618 4.237821 14 6 0 -1.257055 8.317695 4.394705 15 6 0 -1.259691 7.087765 3.486265 16 6 0 -1.426514 7.894096 5.823191 17 6 0 -2.170222 7.374765 8.071371 18 6 0 -0.876678 7.028124 7.795302 19 6 0 2.819461 4.524359 11.314601 20 6 0 0.069477 6.386038 8.712874 21 6 0 -0.207146 6.275947 10.079602 22 6 0 0.688111 5.664671 10.935347 23 6 0 1.889301 5.153228 10.433612 24 6 0 2.179060 5.260897 9.070843 25 6 0 1.273965 5.871900 8.223260 26 6 0 0.190968 9.630619 2.810352 27 6 0 1.220312 9.175151 1.993051 28 6 0 1.315264 9.631999 0.691717 29 6 0 0.419268 10.535667 0.152274 30 6 0 -0.609694 11.000302 0.959590 31 6 0 -0.701807 10.541716 2.258276 32 1 0 4.029103 12.288366 4.976029 33 1 0 0.044331 12.819360 3.936160 34 1 0 0.998554 7.859073 5.327148 35 1 0 -2.084890 8.972558 4.124025 36 1 0 -2.727216 7.231656 8.980909 37 1 0 -1.123470 6.681962 10.483719 38 1 0 0.467939 5.586099 11.989912 39 1 0 3.106871 4.864892 8.684389 40 1 0 1.491730 5.950142 7.168680 41 1 0 1.938774 8.470461 2.379791 42 1 0 0.529066 10.867669 -0.869149 43 1 0 -1.335776 11.712372 0.596522 44 1 0 -0.907781 10.831040 5.207133 45 1 0 0.197764 9.919863 6.242131 46 1 0 -0.407924 6.452243 3.720859 47 1 0 -2.174129 6.514485 3.626853 48 1 0 -1.195184 7.385561 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381519 3.407045 5.619117 3.011393 0.000000 6 N 6.198003 4.673038 5.734234 3.115622 1.348595 7 N 7.487639 4.506761 5.763459 4.814824 2.185673 8 N 2.551168 5.225252 7.393329 2.797032 4.522057 9 N 9.328763 12.570256 13.221957 9.008060 10.429959 10 C 7.361443 5.135437 5.788759 4.236678 2.076638 11 C 6.298637 3.293738 5.633368 4.137097 1.342893 12 C 3.966392 2.905168 5.892346 2.415087 1.442020 13 C 3.993402 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789478 2.437135 3.822977 15 C 3.753253 3.991305 5.464706 2.908130 5.033180 16 C 1.731539 4.205255 7.104995 2.957267 4.300229 17 C 1.712111 6.241051 9.475706 4.993801 5.949935 18 C 2.538531 6.273900 8.763287 4.101126 5.465134 19 C 8.172122 11.460047 12.314801 7.979496 9.425324 20 C 3.975686 7.546538 9.492247 4.775286 6.240489 21 C 4.688788 8.629806 10.860210 6.111160 7.261957 22 C 6.060153 9.845227 11.672925 6.988363 8.196768 23 C 6.749431 10.108663 11.262216 6.771909 8.244799 24 C 6.283862 9.207836 9.951311 5.598033 7.363395 25 C 4.971695 7.898480 8.994506 4.464882 6.312557 26 C 5.203100 2.364142 3.615168 2.348881 2.871533 27 C 6.352064 3.613875 2.343239 2.639157 3.661614 28 C 7.502471 4.066980 1.343607 4.020335 4.603987 29 C 7.739052 3.611813 2.347022 4.929684 4.932193 30 C 6.831207 2.344210 3.602362 4.780324 4.372408 31 C 5.528752 1.356124 4.054720 3.668715 3.338873 32 H 8.279853 6.181724 6.175769 4.913409 3.114795 33 H 6.212982 2.659727 5.877771 4.676243 2.126066 34 H 4.143981 4.754264 5.716673 0.972230 3.444620 35 H 2.843829 2.358537 6.089393 3.348357 4.012911 36 H 2.442867 7.130225 10.549190 6.050929 6.849781 37 H 4.411151 8.645037 11.383966 6.626863 7.504347 38 H 6.754000 10.702894 12.724770 8.014632 9.053495 39 H 7.106637 9.646532 9.796279 5.765423 7.683549 40 H 4.914380 7.286603 7.974248 3.589183 5.780595 41 H 6.502119 4.497759 2.584041 2.246688 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892013 43 H 7.266502 2.557343 4.498978 5.744433 5.025229 44 H 3.697077 2.323003 6.408456 3.345426 2.051628 45 H 3.623219 3.890638 6.706701 2.570730 2.056935 46 H 4.224709 4.805284 5.410889 2.565155 5.211982 47 H 3.539167 4.577203 6.402250 3.902251 5.932043 48 H 4.648318 3.725415 4.679271 3.269541 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685972 0.000000 9 N 9.802496 12.009835 7.607107 0.000000 10 C 1.318864 1.356005 6.148273 10.857504 0.000000 11 C 2.201574 1.318223 5.760061 11.721279 2.082555 12 C 2.439447 3.586973 3.289165 9.912109 3.467110 13 C 3.200929 4.418586 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008933 5.715819 15 C 5.692950 6.888725 3.133421 10.287270 6.727853 16 C 4.969135 6.462691 1.301350 8.865830 6.186786 17 C 6.457469 8.095980 2.300788 7.744513 7.710890 18 C 5.734993 7.614983 1.376318 6.843999 7.039710 19 C 8.877284 11.092827 6.465356 1.159306 9.986797 20 C 6.213895 8.285745 2.455675 5.377983 7.509298 21 C 7.218146 9.248108 3.729226 4.819468 8.471419 22 C 7.961568 10.073547 4.867495 3.501175 9.170378 23 C 7.824781 10.033377 5.070903 2.586476 9.005084 24 C 6.909102 9.155106 4.228730 3.501991 8.105978 25 C 6.045651 8.245100 2.849337 4.821079 7.314060 26 C 3.629074 4.166224 4.411393 11.314359 4.264338 27 C 4.008876 4.540347 5.169763 11.529887 4.474949 28 C 4.973217 4.961103 6.512327 12.854688 5.132530 29 C 5.561737 5.071189 7.179928 13.913670 5.583704 30 C 5.291046 4.729139 6.659035 13.743795 5.410235 31 C 4.375683 4.264058 5.336796 12.506178 4.771154 32 H 2.094341 2.144582 6.878290 10.883354 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489376 5.407932 1.967710 8.146242 4.735038 35 H 5.065453 5.869306 3.314983 10.914990 6.008309 36 H 7.344534 8.953422 3.340411 7.705258 8.576543 37 H 7.610667 9.502791 4.075151 5.620154 8.844026 38 H 8.829011 10.891526 5.825491 3.482319 10.005531 39 H 7.090412 9.349035 4.862101 3.484375 8.221655 40 H 5.507881 7.693159 2.492082 5.632723 6.770228 41 H 3.959289 4.911728 4.922409 10.755418 4.542910 42 H 6.473413 5.757270 8.248439 14.921770 6.350124 43 H 6.046243 5.200237 7.413644 14.632963 6.069663 44 H 3.282810 3.900796 3.764372 10.636318 4.106706 45 H 2.614774 4.194881 2.694345 8.932821 3.811811 46 H 5.622784 7.071647 2.925240 9.532072 6.709868 47 H 6.653375 7.842077 3.442713 10.484590 7.719397 48 H 5.883880 6.795909 4.133241 11.228435 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055158 4.644141 4.772848 3.903955 4.683442 18 C 6.702962 4.263327 4.239468 3.656739 4.326437 19 C 10.730715 8.837635 8.883709 8.882136 9.192028 20 C 7.543903 5.242762 5.251222 4.913001 5.438433 21 C 8.528480 6.307850 6.508920 6.130994 6.725993 22 C 9.482952 7.379776 7.568377 7.321352 7.829939 23 C 9.563801 7.549682 7.587104 7.508782 7.869194 24 C 8.700028 6.689610 6.544525 6.558747 6.808081 25 C 7.654311 5.489395 5.290299 5.200559 5.507891 26 C 3.286687 2.527581 1.516864 2.516092 3.004559 27 C 4.015940 3.635035 2.525562 3.555351 3.568933 28 C 4.597010 4.770496 3.793368 4.696418 4.573075 29 C 4.611659 5.105913 4.334036 5.072247 5.081577 30 C 3.982524 4.384338 3.832071 4.406299 4.702608 31 C 3.267448 3.082452 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824838 3.698118 4.708382 5.895257 34 H 4.697011 2.633768 1.919647 2.483457 3.013874 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920484 5.584598 5.822677 4.937015 5.689063 37 H 8.702513 6.485013 6.814047 6.306311 7.010534 38 H 10.308107 8.251590 8.534823 8.253750 8.806345 39 H 9.005052 7.135482 6.874218 7.026172 7.143426 40 H 7.113629 4.984563 4.556722 4.566844 4.735471 41 H 4.521890 3.892939 2.721754 3.781076 3.655996 42 H 5.435040 6.152907 5.413376 6.115616 6.037959 43 H 4.440119 5.042628 4.676277 5.094725 5.453750 44 H 2.641375 1.086391 2.182793 2.664382 4.134892 45 H 3.273564 1.087388 2.157177 2.845421 4.211858 46 H 6.180242 4.173880 2.771182 2.157545 1.088315 47 H 6.752933 4.686625 3.498717 2.163836 1.088398 48 H 5.817112 4.236186 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015636 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195685 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723861 10.261829 6.736605 27 C 4.828743 7.189095 6.532474 10.539376 7.366112 28 C 6.072040 8.467763 7.876909 11.882603 8.742266 29 C 6.522585 8.911165 8.508714 12.903268 9.519751 30 C 5.828406 8.133706 7.910526 12.685550 9.047990 31 C 4.499301 6.780699 6.560073 11.429127 7.715334 32 H 7.056278 8.494483 7.725616 10.095570 8.029952 33 H 5.475628 7.186643 7.019947 11.443330 8.012819 34 H 2.475528 4.219769 3.209167 7.091235 3.807382 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825104 2.719391 2.721823 4.570812 2.155594 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157444 5.875625 4.619385 2.667692 3.397125 40 H 3.755722 4.031661 2.676576 4.580872 2.144142 41 H 4.849161 7.104820 6.271751 9.807046 6.924379 42 H 7.579831 9.970929 9.580758 13.925777 10.588267 43 H 6.473448 8.682424 8.600894 13.557682 9.809166 44 H 3.045365 4.662987 4.600190 9.537700 5.744850 45 H 2.630118 3.928230 3.453827 7.855871 4.313809 46 H 2.745225 4.783690 4.141552 8.473351 5.015228 47 H 2.699287 4.527012 4.395813 9.380726 5.560385 48 H 3.427760 5.713921 5.375398 10.150858 6.475453 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002526 7.889279 6.678355 27 C 8.708348 9.621401 9.373712 8.144674 7.051940 28 C 10.085296 11.002952 10.737478 9.490122 8.418087 29 C 10.820788 11.835267 11.697759 10.510040 9.360665 30 C 10.278919 11.387228 11.410098 10.320384 9.088981 31 C 8.922701 10.050322 10.128463 9.088317 7.828913 32 H 8.952175 9.515725 9.234401 8.341192 7.701060 33 H 8.978941 10.029588 10.217161 9.383624 8.255812 34 H 5.152263 6.030229 5.847307 4.707373 3.523091 35 H 6.801950 8.063855 8.378089 7.511904 6.140010 36 H 2.910543 4.235531 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090332 8.710368 7.424904 6.429667 42 H 11.895421 12.901263 12.738033 11.530906 10.401177 43 H 10.988963 12.147513 12.255277 11.215601 9.954345 44 H 6.706766 7.877224 8.208367 7.448713 6.200815 45 H 5.307377 6.354004 6.568913 5.799406 4.633475 46 H 6.364353 7.339645 7.212887 6.060867 4.841194 47 H 6.750103 7.894851 8.043411 7.082285 5.781801 48 H 7.781493 8.868915 8.852963 7.736343 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146364 5.145831 5.725080 6.274670 6.269715 33 H 3.384822 4.294050 4.722389 4.435496 3.549182 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235095 8.257743 9.529637 9.937890 9.111978 37 H 8.324836 9.154275 10.513488 11.134174 10.470007 38 H 10.034898 10.648220 12.030647 12.830833 12.334621 39 H 8.106724 8.179942 9.477235 10.591407 10.541756 40 H 5.850891 6.104219 7.452400 8.450277 8.274835 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433383 5.669106 6.124920 5.452024 46 H 3.360025 3.612576 4.717619 5.485745 5.324486 47 H 3.996329 4.612015 5.523565 5.913401 5.448329 48 H 2.664194 3.039433 3.796018 4.215343 3.950255 31 32 33 34 35 31 C 0.000000 32 H 5.728741 0.000000 33 H 2.925693 4.152312 0.000000 34 H 4.416534 5.378304 5.239260 0.000000 35 H 2.802890 7.007240 4.400768 3.492132 0.000000 36 H 7.762252 9.341158 8.022057 5.255947 5.199292 37 H 9.095790 9.397628 9.049969 5.699017 6.827654 38 H 10.983222 10.334254 10.833394 7.059772 8.936286 39 H 9.382286 8.349276 9.756967 4.968017 8.038920 40 H 7.071508 7.170709 7.728539 2.697866 5.585440 41 H 3.358203 5.068168 4.992406 3.153525 4.414106 42 H 3.376697 6.959507 5.209132 6.904069 5.946091 43 H 2.129267 6.949372 3.779325 6.532674 4.528910 44 H 2.970166 5.152673 2.544663 3.532860 2.452073 45 H 4.131226 4.678887 3.707847 2.392762 3.254883 46 H 4.353080 7.437943 6.386789 2.556856 3.053972 47 H 4.501035 8.581262 6.690941 3.842504 2.509436 48 H 3.199722 7.599717 5.770380 3.655819 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845886 10.140873 7.356122 5.430038 42 H 10.993070 12.212232 13.901588 11.573612 9.471826 43 H 9.607854 11.095348 13.061161 11.490809 9.186476 44 H 5.523340 6.715930 8.683783 7.987720 5.781737 45 H 4.825232 5.497338 7.203574 6.322995 4.276859 46 H 5.801269 6.804487 8.360297 6.285706 3.968408 47 H 5.430115 6.938915 8.819477 7.495919 5.128503 48 H 6.718462 8.073490 9.858026 7.989871 5.623911 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373227 6.437555 6.188000 4.651099 4.329902 47 H 4.721967 6.817001 6.074847 4.767973 4.905318 48 H 3.316998 5.104602 4.705756 4.427634 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768074520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369602511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000029 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 337. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 337. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000004721 0.000001735 2 9 0.000002490 0.000003821 0.000001791 3 9 -0.000002070 -0.000001702 -0.000000926 4 8 -0.000000899 -0.000001117 -0.000000472 5 7 0.000003988 -0.000000963 0.000000237 6 7 0.000004195 -0.000003219 -0.000000487 7 7 0.000006222 -0.000002649 0.000000205 8 7 -0.000001189 0.000000974 0.000000203 9 7 -0.000003372 -0.000006646 -0.000002913 10 6 0.000005164 -0.000003937 -0.000000594 11 6 0.000005566 -0.000000454 0.000000512 12 6 0.000002563 0.000000307 0.000000583 13 6 0.000000386 0.000000705 0.000000345 14 6 -0.000000911 0.000002671 0.000000825 15 6 -0.000003310 0.000003010 0.000000604 16 6 -0.000000857 0.000002643 0.000000766 17 6 -0.000000347 0.000003242 0.000001042 18 6 -0.000001114 0.000001282 0.000000379 19 6 -0.000003001 -0.000005319 -0.000002387 20 6 -0.000001522 -0.000000395 -0.000000339 21 6 -0.000000933 -0.000000296 -0.000000324 22 6 -0.000001351 -0.000001892 -0.000000954 23 6 -0.000002479 -0.000003641 -0.000001658 24 6 -0.000003103 -0.000003784 -0.000001800 25 6 -0.000002598 -0.000002153 -0.000001163 26 6 0.000000292 0.000000877 0.000000412 27 6 -0.000000776 -0.000000583 -0.000000478 28 6 -0.000001018 -0.000000324 -0.000000204 29 6 0.000000253 0.000001176 0.000000456 30 6 0.000001434 0.000002569 0.000001020 31 6 0.000001244 0.000002486 0.000001022 32 1 0.000005559 -0.000005632 -0.000001140 33 1 0.000005806 0.000000811 0.000001255 34 1 -0.000001113 -0.000000954 -0.000000561 35 1 -0.000000083 0.000004137 0.000001440 36 1 -0.000000017 0.000003899 0.000001355 37 1 -0.000000066 0.000001061 0.000000356 38 1 -0.000000936 -0.000001802 -0.000000788 39 1 -0.000003910 -0.000005119 -0.000002445 40 1 -0.000003063 -0.000002235 -0.000001288 41 1 -0.000001809 -0.000001713 -0.000000901 42 1 0.000000128 0.000001260 0.000000506 43 1 0.000002255 0.000003800 0.000001738 44 1 0.000003377 0.000002022 0.000001225 45 1 0.000002634 0.000000005 0.000000476 46 1 -0.000004180 0.000001579 -0.000000110 47 1 -0.000004151 0.000004338 0.000000899 48 1 -0.000003436 0.000003131 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000052 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 99 DE= 4.55D-11 DEPred=-9.07D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00241 0.00269 0.00348 0.00690 Eigenvalues --- 0.00821 0.01148 0.01420 0.01613 0.01696 Eigenvalues --- 0.01839 0.01895 0.01944 0.02106 0.02126 Eigenvalues --- 0.02184 0.02193 0.02226 0.02241 0.02244 Eigenvalues --- 0.02252 0.02258 0.02267 0.02281 0.02293 Eigenvalues --- 0.02307 0.02314 0.02327 0.02359 0.02514 Eigenvalues --- 0.02627 0.02796 0.03709 0.03972 0.04697 Eigenvalues --- 0.04764 0.04988 0.05429 0.05470 0.05600 Eigenvalues --- 0.05700 0.05918 0.05979 0.06528 0.06918 Eigenvalues --- 0.07635 0.08210 0.08462 0.09599 0.12900 Eigenvalues --- 0.14937 0.15217 0.15885 0.15904 0.15982 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16018 Eigenvalues --- 0.16029 0.16083 0.16110 0.16754 0.17265 Eigenvalues --- 0.19255 0.19950 0.21245 0.22037 0.22058 Eigenvalues --- 0.22725 0.22912 0.23170 0.23816 0.23966 Eigenvalues --- 0.24475 0.24601 0.24690 0.24993 0.25020 Eigenvalues --- 0.25403 0.25633 0.25809 0.26522 0.27292 Eigenvalues --- 0.29615 0.29928 0.30560 0.31603 0.32592 Eigenvalues --- 0.33339 0.34042 0.34780 0.34967 0.35032 Eigenvalues --- 0.35082 0.35124 0.35350 0.35833 0.35944 Eigenvalues --- 0.35956 0.35993 0.36038 0.36062 0.36210 Eigenvalues --- 0.36389 0.36499 0.36592 0.37003 0.38330 Eigenvalues --- 0.39503 0.41289 0.41819 0.42452 0.42781 Eigenvalues --- 0.43124 0.43753 0.46146 0.46228 0.46640 Eigenvalues --- 0.46910 0.47322 0.47619 0.48026 0.48377 Eigenvalues --- 0.48843 0.49377 0.50399 0.52180 0.52717 Eigenvalues --- 0.53439 0.53699 0.54707 0.55664 0.60212 Eigenvalues --- 0.63593 0.67513 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.17206506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92358709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93945 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 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-0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.267107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102048 6.705063 2 9 0 -1.702565 11.028468 3.033281 3 9 0 2.318842 9.176382 -0.076737 4 8 0 1.178288 8.316390 4.488226 5 7 0 1.080204 11.285392 4.982138 6 7 0 2.363785 11.070269 5.335477 7 7 0 2.163331 13.021403 4.213848 8 7 0 -0.479515 7.325980 6.511634 9 7 0 3.574655 4.013481 12.030613 10 6 0 2.969183 12.138486 4.854012 11 6 0 0.981849 12.445094 4.312229 12 6 0 0.046744 10.313264 5.239724 13 6 0 0.063707 9.133606 4.237818 14 6 0 -1.257051 8.317682 4.394697 15 6 0 -1.259682 7.087753 3.486256 16 6 0 -1.426512 7.894082 5.823182 17 6 0 -2.170221 7.374763 8.071365 18 6 0 -0.876679 7.028117 7.795296 19 6 0 2.819455 4.524367 11.314611 20 6 0 0.069475 6.386034 8.712872 21 6 0 -0.207126 6.275998 10.079608 22 6 0 0.688130 5.664727 10.935357 23 6 0 1.889296 5.153232 10.433618 24 6 0 2.179032 5.260845 9.070839 25 6 0 1.273940 5.871845 8.223252 26 6 0 0.190973 9.630618 2.810352 27 6 0 1.220320 9.175158 1.993050 28 6 0 1.315274 9.632018 0.691721 29 6 0 0.419280 10.535692 0.152284 30 6 0 -0.609685 11.000318 0.959602 31 6 0 -0.701801 10.541719 2.258284 32 1 0 4.029091 12.288376 4.975978 33 1 0 0.044290 12.819373 3.936221 34 1 0 0.998559 7.859058 5.327141 35 1 0 -2.084886 8.972545 4.124016 36 1 0 -2.727214 7.231657 8.980904 37 1 0 -1.123429 6.682057 10.483728 38 1 0 0.467977 5.586199 11.989929 39 1 0 3.106826 4.864801 8.684382 40 1 0 1.491686 5.950046 7.168665 41 1 0 1.938782 8.470466 2.379786 42 1 0 0.529081 10.867705 -0.869135 43 1 0 -1.335766 11.712392 0.596540 44 1 0 -0.907782 10.831015 5.207146 45 1 0 0.197777 9.919840 6.242132 46 1 0 -0.407913 6.452234 3.720849 47 1 0 -2.174117 6.514469 3.626844 48 1 0 -1.195177 7.385550 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846104 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648614 4.215631 4.783236 0.000000 5 N 5.381509 3.407031 5.619108 3.011402 0.000000 6 N 6.198009 4.673015 5.734187 3.115620 1.348595 7 N 7.487621 4.506738 5.763462 4.814846 2.185673 8 N 2.551169 5.225247 7.393337 2.797034 4.522060 9 N 9.328762 12.570246 13.221972 9.008063 10.429955 10 C 7.361440 5.135410 5.788721 4.236688 2.076638 11 C 6.298612 3.293724 5.633388 4.137120 1.342893 12 C 3.966382 2.905166 5.892342 2.415088 1.442021 13 C 3.993398 2.856769 4.868558 1.404578 2.493484 14 C 2.844358 3.065991 5.789482 2.437135 3.822977 15 C 3.753258 3.991311 5.464717 2.908125 5.033180 16 C 1.731539 4.205250 7.105000 2.957268 4.300229 17 C 1.712111 6.241037 9.475710 4.993801 5.949924 18 C 2.538531 6.273889 8.763294 4.101128 5.465130 19 C 8.172121 11.460036 12.314815 7.979498 9.425321 20 C 3.975685 7.546527 9.492256 4.775288 6.240485 21 C 4.688787 8.629776 10.860207 6.111147 7.261917 22 C 6.060152 9.845199 11.672925 6.988352 8.196732 23 C 6.749430 10.108652 11.262229 6.771911 8.244795 24 C 6.283861 9.207843 9.951338 5.598051 7.363427 25 C 4.971694 7.898490 8.994532 4.464903 6.312594 26 C 5.203096 2.364143 3.615168 2.348882 2.871526 27 C 6.352064 3.613876 2.343239 2.639158 3.661608 28 C 7.502471 4.066980 1.343608 4.020336 4.603975 29 C 7.739050 3.611814 2.347022 4.929685 4.932176 30 C 6.831201 2.344210 3.602362 4.780325 4.372389 31 C 5.528745 1.356125 4.054720 3.668715 3.338858 32 H 8.279857 6.181693 6.175710 4.913415 3.114795 33 H 6.212944 2.659727 5.877824 4.676273 2.126067 34 H 4.143984 4.754263 5.716676 0.972230 3.444627 35 H 2.843828 2.358536 6.089393 3.348357 4.012908 36 H 2.442868 7.130210 10.549194 6.050929 6.849768 37 H 4.411149 8.644989 11.383950 6.626838 7.504277 38 H 6.754000 10.702855 12.724762 8.014614 9.053439 39 H 7.106636 9.646552 9.796319 5.765453 7.683606 40 H 4.914378 7.286632 7.974289 3.589227 5.780669 41 H 6.502122 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586834 5.969254 5.891994 43 H 7.266494 2.557343 4.498978 5.744434 5.025208 44 H 3.697052 2.323006 6.408458 3.345426 2.051627 45 H 3.623219 3.890640 6.706695 2.570727 2.056937 46 H 4.224717 4.805287 5.410900 2.565146 5.211982 47 H 3.539174 4.577211 6.402264 3.902245 5.932043 48 H 4.648321 3.725424 4.679285 3.269538 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846380 6.685978 0.000000 9 N 9.802515 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148287 10.857527 0.000000 11 C 2.201575 1.318223 5.760061 11.721271 2.082555 12 C 2.439448 3.586974 3.289160 9.912093 3.467111 13 C 3.200919 4.418593 2.955138 9.963438 4.225019 14 C 4.644595 5.818652 2.463627 10.008933 5.715817 15 C 5.692940 6.888731 3.133421 10.287273 6.727849 16 C 4.969143 6.462689 1.301350 8.865829 6.186791 17 C 6.457481 8.095965 2.300788 7.744512 7.710893 18 C 5.735008 7.614979 1.376318 6.843998 7.039721 19 C 8.877303 11.092833 6.465356 1.159305 9.986819 20 C 6.213913 8.285745 2.455675 5.377982 7.509315 21 C 7.218129 9.248064 3.729222 4.819468 8.471396 22 C 7.961555 10.073509 4.867492 3.501174 9.170361 23 C 7.824800 10.033381 5.070903 2.586476 9.005105 24 C 6.909158 9.155155 4.228733 3.501991 8.106041 25 C 6.045710 8.245151 2.849341 4.821079 7.314124 26 C 3.629045 4.166224 4.411394 11.314359 4.264316 27 C 4.008838 4.540354 5.169768 11.529895 4.474923 28 C 4.973170 4.961100 6.512332 12.854697 5.132491 29 C 5.561688 5.071171 7.179932 13.913674 5.583655 30 C 5.291002 4.729114 6.659036 13.743793 5.410189 31 C 4.375649 4.264041 5.336795 12.506174 4.771120 32 H 2.094341 2.144582 6.878309 10.883394 1.077380 33 H 3.224491 2.146678 6.089704 12.471022 3.140215 34 H 3.489382 5.407950 1.967714 8.146243 4.735051 35 H 5.065448 5.869299 3.314983 10.914989 6.008302 36 H 7.344546 8.953402 3.340410 7.705254 8.576546 37 H 7.610621 9.502709 4.075143 5.620155 8.843968 38 H 8.828978 10.891461 5.825487 3.482318 10.005489 39 H 7.090494 9.349118 4.862106 3.484375 8.221750 40 H 5.507978 7.693253 2.492090 5.632724 6.770332 41 H 3.959257 4.911745 4.922416 10.755429 4.542895 42 H 6.473360 5.757248 8.248444 14.921776 6.350070 43 H 6.046200 5.200203 7.413644 14.632959 6.069614 44 H 3.282813 3.900791 3.764356 10.636292 4.106706 45 H 2.614785 4.194881 2.694340 8.932799 3.811817 46 H 5.622774 7.071656 2.925242 9.532080 6.709865 47 H 6.653368 7.842081 3.442708 10.484591 7.719394 48 H 5.883866 6.795918 4.133242 11.228441 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437219 1.547804 0.000000 14 C 4.696276 2.529091 1.560367 0.000000 15 C 5.865816 3.896835 2.549847 1.529050 0.000000 16 C 5.366087 2.891946 2.504107 1.499574 2.477745 17 C 7.055133 4.644126 4.772844 3.903954 4.683447 18 C 6.702949 4.263314 4.239465 3.656739 4.326439 19 C 10.730707 8.837619 8.883706 8.882136 9.192032 20 C 7.543891 5.242748 5.251219 4.913000 5.438436 21 C 8.528427 6.307808 6.508900 6.130989 6.726002 22 C 9.482905 7.379736 7.568359 7.321348 7.829948 23 C 9.563792 7.549666 7.587100 7.508782 7.869198 24 C 8.700060 6.689621 6.544537 6.558751 6.808077 25 C 7.654346 5.489412 5.290315 5.200564 5.507885 26 C 3.286700 2.527579 1.516864 2.516093 3.004565 27 C 4.015961 3.635033 2.525562 3.555354 3.568940 28 C 4.597026 4.770493 3.793368 4.696421 4.573086 29 C 4.611664 5.105909 4.334036 5.072251 5.081591 30 C 3.982520 4.384334 3.832071 4.406302 4.702620 31 C 3.267446 3.082450 2.547026 3.133514 3.707968 32 H 3.122628 4.453057 5.120715 6.636836 7.565505 33 H 1.077258 2.824838 3.698137 4.708388 5.895276 34 H 4.697026 2.633765 1.919647 2.483458 3.013871 35 H 4.636689 2.754302 2.157625 1.089691 2.154098 36 H 7.920454 5.584583 5.822672 4.937015 5.689069 37 H 8.702424 6.484947 6.814013 6.306300 7.010546 38 H 10.308035 8.251536 8.534797 8.253743 8.806358 39 H 9.005115 7.135511 6.874242 7.026180 7.143418 40 H 7.113706 4.984610 4.556758 4.566854 4.735456 41 H 4.521916 3.892937 2.721754 3.781079 3.656001 42 H 5.435042 6.152903 5.413376 6.115620 6.037975 43 H 4.440105 5.042624 4.676277 5.094728 5.453763 44 H 2.641369 1.086391 2.182793 2.664378 4.134889 45 H 3.273560 1.087388 2.157177 2.845427 4.211859 46 H 6.180254 4.173877 2.771180 2.157545 1.088315 47 H 6.752939 4.686625 3.498718 2.163836 1.088398 48 H 5.817127 4.236189 2.805017 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598505 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714049 3.015637 2.496410 3.708590 1.398779 22 C 5.964568 4.392818 3.763966 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791507 24 C 5.520975 4.937975 3.753349 2.446846 2.417524 25 C 4.140316 3.760861 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261829 6.736604 27 C 4.828746 7.189096 6.532477 10.539383 7.366116 28 C 6.072043 8.467764 7.876912 11.882612 8.742271 29 C 6.522587 8.911163 8.508715 12.903272 9.519753 30 C 5.828406 8.133700 7.910523 12.685549 9.047987 31 C 4.499299 6.780692 6.560068 11.429122 7.715329 32 H 7.056286 8.494496 7.725636 10.095609 8.029979 33 H 5.475617 7.186602 7.019922 11.443309 8.012795 34 H 2.475531 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478770 1.076096 2.207164 6.598572 2.934006 37 H 4.825096 2.719395 2.721820 4.570813 2.155593 38 H 6.851583 5.051159 4.634887 2.667019 3.396711 39 H 6.157448 5.875621 4.619385 2.667692 3.397125 40 H 3.755726 4.031655 2.676575 4.580873 2.144141 41 H 4.849165 7.104825 6.271758 9.807058 6.924388 42 H 7.579834 9.970928 9.580760 13.925782 10.588270 43 H 6.473447 8.682416 8.600889 13.557677 9.809161 44 H 3.045350 4.662958 4.600166 9.537674 5.744824 45 H 2.630120 3.928222 3.453816 7.855850 4.313793 46 H 2.745228 4.783699 4.141558 8.473358 5.015235 47 H 2.699286 4.527017 4.395813 9.380727 5.560385 48 H 3.427760 5.713925 5.375401 10.150864 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015861 9.054897 9.002525 7.889295 6.678373 27 C 8.708338 9.621394 9.373719 8.144696 7.051962 28 C 10.085286 11.002945 10.737485 9.490145 8.418110 29 C 10.820773 11.835255 11.697763 10.510060 9.360686 30 C 10.278898 11.387209 11.410096 10.320399 9.088998 31 C 8.922678 10.050302 10.128458 9.088330 7.828928 32 H 8.952164 9.515721 9.234436 8.341269 7.701137 33 H 8.978874 10.029527 10.217139 9.383644 8.255836 34 H 5.152252 6.030220 5.847308 4.707388 3.523111 35 H 6.801943 8.063848 8.378088 7.511909 6.140015 36 H 2.910546 4.235532 5.267105 5.288047 4.293292 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090330 8.710379 7.424929 6.429692 42 H 11.895408 12.901252 12.738037 11.530927 10.401198 43 H 10.988939 12.147491 12.255272 11.215614 9.954360 44 H 6.706712 7.877174 8.208341 7.448713 6.200820 45 H 5.307330 6.353960 6.568892 5.799413 4.633490 46 H 6.364369 7.339660 7.212894 6.060865 4.841189 47 H 6.750118 7.894864 8.043411 7.082271 5.781784 48 H 7.781500 8.868924 8.852968 7.736343 6.466784 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146334 5.145793 5.725024 6.274604 6.269658 33 H 3.384857 4.294097 4.722437 4.435538 3.549212 34 H 3.181955 3.591303 4.973008 5.854834 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037523 36 H 7.235091 8.257743 9.529638 9.937887 9.111971 37 H 8.324803 9.154252 10.513465 11.134145 10.469970 38 H 10.034874 10.648204 12.030631 12.830811 12.334592 39 H 8.106752 8.179976 9.477270 10.591440 10.541785 40 H 5.850927 6.104259 7.452439 8.450314 8.274869 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261356 45 H 3.443952 4.433378 5.669101 6.124915 5.452022 46 H 3.360028 3.612581 4.717628 5.485757 5.324496 47 H 3.996336 4.612023 5.523578 5.913418 5.448345 48 H 2.664203 3.039443 3.796033 4.215361 3.950272 31 32 33 34 35 31 C 0.000000 32 H 5.728700 0.000000 33 H 2.925719 4.152312 0.000000 34 H 4.416534 5.378317 5.239276 0.000000 35 H 2.802890 7.007231 4.400767 3.492134 0.000000 36 H 7.762244 9.341171 8.022009 5.255949 5.199292 37 H 9.095751 9.397583 9.049865 5.698996 6.827640 38 H 10.983191 10.334225 10.833307 7.059757 8.936277 39 H 9.382312 8.349389 9.757017 4.968041 8.038928 40 H 7.071541 7.170824 7.728603 2.697909 5.585450 41 H 3.358204 5.068140 4.992453 3.153528 4.414106 42 H 3.376697 6.959434 5.209172 6.904070 5.946092 43 H 2.129267 6.949311 3.779343 6.532674 4.528910 44 H 2.970170 5.152674 2.544653 3.532855 2.452073 45 H 4.131225 4.678896 3.707840 2.392757 3.254894 46 H 4.353086 7.437936 6.386809 2.556852 3.053973 47 H 4.501047 8.581256 6.690954 3.842500 2.509438 48 H 3.199735 7.599703 5.770410 3.655819 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265539 0.000000 38 H 4.687325 2.449923 0.000000 39 H 6.302853 4.943189 4.290755 0.000000 40 H 4.767164 4.285359 4.942161 2.466542 0.000000 41 H 8.178076 8.845870 10.140864 7.356159 5.430081 42 H 10.993068 12.212204 13.901567 11.573647 9.471864 43 H 9.607844 11.095307 13.061128 11.490836 9.186509 44 H 5.523311 6.715852 8.683718 7.987738 5.781770 45 H 4.825223 5.497269 7.203516 6.323019 4.276907 46 H 5.801279 6.804507 8.360317 6.285698 3.968388 47 H 5.430123 6.938940 8.819498 7.495896 5.128468 48 H 6.718467 8.073498 9.858037 7.989869 5.623903 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477667 7.181805 6.118636 1.767398 0.000000 46 H 3.373231 6.437568 6.188010 4.651094 4.329899 47 H 4.721972 6.817020 6.074864 4.767970 4.905321 48 H 3.317005 5.104622 4.705774 4.427637 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389746 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4773528635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4375056519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000045 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 0.000004726 0.000001707 2 9 0.000002617 0.000003689 0.000001700 3 9 -0.000002082 -0.000001710 -0.000000909 4 8 -0.000000803 -0.000000919 -0.000000548 5 7 0.000003964 -0.000001295 0.000000298 6 7 0.000003636 -0.000003054 -0.000000478 7 7 0.000006401 -0.000002542 -0.000000067 8 7 -0.000001210 0.000001053 0.000000033 9 7 -0.000003291 -0.000006718 -0.000002861 10 6 0.000005356 -0.000003851 -0.000000615 11 6 0.000005488 -0.000000764 0.000000874 12 6 0.000002751 0.000000747 0.000000576 13 6 0.000000170 0.000000646 0.000000267 14 6 -0.000000914 0.000002829 0.000000855 15 6 -0.000003347 0.000002934 0.000000366 16 6 -0.000000871 0.000002649 0.000000838 17 6 -0.000000345 0.000003248 0.000001177 18 6 -0.000001039 0.000001356 0.000000285 19 6 -0.000003198 -0.000005161 -0.000002543 20 6 -0.000001506 -0.000000376 -0.000000458 21 6 -0.000000938 -0.000000321 -0.000000113 22 6 -0.000001393 -0.000001947 -0.000000854 23 6 -0.000002371 -0.000003736 -0.000001672 24 6 -0.000003036 -0.000003751 -0.000001742 25 6 -0.000002527 -0.000002121 -0.000001209 26 6 0.000000138 0.000000838 0.000000272 27 6 -0.000001028 -0.000000430 -0.000000179 28 6 -0.000000731 -0.000000368 -0.000000440 29 6 0.000000066 0.000001152 0.000000481 30 6 0.000001271 0.000002595 0.000001268 31 6 0.000001521 0.000002370 0.000001092 32 1 0.000005593 -0.000005637 -0.000001068 33 1 0.000005834 0.000000787 0.000001149 34 1 -0.000001126 -0.000001093 -0.000000453 35 1 0.000000018 0.000004048 0.000001476 36 1 -0.000000129 0.000003893 0.000001396 37 1 -0.000000100 0.000000967 0.000000354 38 1 -0.000000978 -0.000001838 -0.000000841 39 1 -0.000003921 -0.000005087 -0.000002460 40 1 -0.000003051 -0.000002207 -0.000001278 41 1 -0.000001787 -0.000001775 -0.000000906 42 1 0.000000139 0.000001269 0.000000430 43 1 0.000002280 0.000003798 0.000001690 44 1 0.000003496 0.000001925 0.000001332 45 1 0.000002625 0.000000067 0.000000369 46 1 -0.000004190 0.000001571 -0.000000041 47 1 -0.000004129 0.000004410 0.000000858 48 1 -0.000003447 0.000003136 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000068 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 100 DE= -9.55D-12 DEPred=-2.27D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00243 0.00266 0.00339 0.00701 Eigenvalues --- 0.00844 0.01146 0.01405 0.01601 0.01695 Eigenvalues --- 0.01829 0.01892 0.01954 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02294 Eigenvalues --- 0.02310 0.02314 0.02328 0.02372 0.02521 Eigenvalues --- 0.02641 0.02783 0.03715 0.03969 0.04696 Eigenvalues --- 0.04810 0.05005 0.05425 0.05464 0.05601 Eigenvalues --- 0.05700 0.05920 0.05997 0.06528 0.06924 Eigenvalues --- 0.07613 0.08194 0.08460 0.09595 0.12931 Eigenvalues --- 0.14948 0.15180 0.15888 0.15909 0.15981 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16017 Eigenvalues --- 0.16030 0.16084 0.16122 0.16775 0.17254 Eigenvalues --- 0.19239 0.19873 0.21258 0.22039 0.22086 Eigenvalues --- 0.22729 0.22897 0.23184 0.23826 0.23964 Eigenvalues --- 0.24497 0.24569 0.24689 0.24990 0.25021 Eigenvalues --- 0.25415 0.25653 0.25822 0.26542 0.27312 Eigenvalues --- 0.29609 0.29942 0.30542 0.31583 0.32602 Eigenvalues --- 0.33357 0.34059 0.34781 0.34967 0.35032 Eigenvalues --- 0.35089 0.35135 0.35349 0.35833 0.35942 Eigenvalues --- 0.35956 0.35993 0.36039 0.36063 0.36204 Eigenvalues --- 0.36388 0.36499 0.36602 0.36989 0.38342 Eigenvalues --- 0.39497 0.41258 0.41805 0.42496 0.42778 Eigenvalues --- 0.43128 0.43762 0.46147 0.46234 0.46636 Eigenvalues --- 0.46947 0.47322 0.47616 0.48057 0.48382 Eigenvalues --- 0.48842 0.49360 0.50464 0.52133 0.52769 Eigenvalues --- 0.53392 0.53676 0.54720 0.55658 0.60196 Eigenvalues --- 0.63563 0.67416 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-8.65703902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83888945D-03 Quartic linear search produced a step of -0.34956. Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 -0.00000 0.00000 1.87868 A17 1.88497 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.624575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902071 8.102044 6.705065 2 9 0 -1.702562 11.028471 3.033280 3 9 0 2.318838 9.176367 -0.076737 4 8 0 1.178287 8.316393 4.488231 5 7 0 1.080208 11.285396 4.982135 6 7 0 2.363789 11.070272 5.335475 7 7 0 2.163338 13.021402 4.213839 8 7 0 -0.479514 7.325988 6.511639 9 7 0 3.574656 4.013476 12.030609 10 6 0 2.969188 12.138486 4.854006 11 6 0 0.981855 12.445096 4.312222 12 6 0 0.046746 10.313271 5.239724 13 6 0 0.063707 9.133610 4.237821 14 6 0 -1.257052 8.317689 4.394702 15 6 0 -1.259688 7.087760 3.486260 16 6 0 -1.426513 7.894088 5.823187 17 6 0 -2.170224 7.374758 8.071366 18 6 0 -0.876680 7.028118 7.795299 19 6 0 2.819456 4.524363 11.314608 20 6 0 0.069475 6.386035 8.712874 21 6 0 -0.207136 6.275975 10.079606 22 6 0 0.688120 5.664702 10.935353 23 6 0 1.889297 5.153230 10.433617 24 6 0 2.179044 5.260868 9.070842 25 6 0 1.273950 5.871869 8.223257 26 6 0 0.190974 9.630618 2.810354 27 6 0 1.220318 9.175153 1.993052 28 6 0 1.315272 9.632008 0.691721 29 6 0 0.419278 10.535682 0.152282 30 6 0 -0.609685 11.000312 0.959600 31 6 0 -0.701800 10.541719 2.258283 32 1 0 4.029096 12.288374 4.975973 33 1 0 0.044297 12.819375 3.936211 34 1 0 0.998557 7.859063 5.327145 35 1 0 -2.084886 8.972553 4.124022 36 1 0 -2.727219 7.231646 8.980903 37 1 0 -1.123449 6.682015 10.483724 38 1 0 0.467959 5.586155 11.989923 39 1 0 3.106845 4.864841 8.684387 40 1 0 1.491704 5.950087 7.168673 41 1 0 1.938779 8.470461 2.379789 42 1 0 0.529077 10.867689 -0.869139 43 1 0 -1.335765 11.712385 0.596535 44 1 0 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6.241045 9.475709 4.993802 5.949937 18 C 2.538531 6.273893 8.763291 4.101127 5.465136 19 C 8.172121 11.460038 12.314808 7.979496 9.425326 20 C 3.975685 7.546531 9.492252 4.775286 6.240491 21 C 4.688788 8.629787 10.860208 6.111152 7.261939 22 C 6.060153 9.845210 11.672925 6.988356 8.196752 23 C 6.749431 10.108655 11.262223 6.771909 8.244800 24 C 6.283861 9.207837 9.951325 5.598042 7.363416 25 C 4.971694 7.898483 8.994520 4.464893 6.312581 26 C 5.203099 2.364142 3.615168 2.348882 2.871526 27 C 6.352065 3.613875 2.343239 2.639158 3.661608 28 C 7.502472 4.066980 1.343608 4.020336 4.603977 29 C 7.739052 3.611814 2.347022 4.929685 4.932179 30 C 6.831205 2.344210 3.602362 4.780324 4.372391 31 C 5.528750 1.356124 4.054720 3.668715 3.338859 32 H 8.279867 6.181693 6.175714 4.913415 3.114795 33 H 6.212958 2.659725 5.877822 4.676270 2.126067 34 H 4.143984 4.754263 5.716676 0.972230 3.444628 35 H 2.843829 2.358535 6.089392 3.348357 4.012907 36 H 2.442868 7.130219 10.549193 6.050930 6.849783 37 H 4.411150 8.645009 11.383957 6.626848 7.504312 38 H 6.754000 10.702870 12.724765 8.014621 9.053468 39 H 7.106636 9.646541 9.796301 5.765438 7.683583 40 H 4.914379 7.286618 7.974271 3.589206 5.780640 41 H 6.502121 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.891997 43 H 7.266500 2.557343 4.498979 5.744434 5.025210 44 H 3.697065 2.323007 6.408460 3.345426 2.051627 45 H 3.623231 3.890640 6.706696 2.570727 2.056937 46 H 4.224710 4.805285 5.410895 2.565150 5.211983 47 H 3.539166 4.577206 6.402257 3.902248 5.932043 48 H 4.648317 3.725419 4.679278 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846379 6.685977 0.000000 9 N 9.802519 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148286 10.857532 0.000000 11 C 2.201574 1.318223 5.760060 11.721277 2.082555 12 C 2.439448 3.586974 3.289160 9.912097 3.467111 13 C 3.200919 4.418592 2.955137 9.963437 4.225019 14 C 4.644595 5.818651 2.463627 10.008932 5.715817 15 C 5.692941 6.888729 3.133423 10.287273 6.727849 16 C 4.969144 6.462692 1.301350 8.865830 6.186793 17 C 6.457492 8.095979 2.300788 7.744512 7.710906 18 C 5.735013 7.614987 1.376318 6.843998 7.039727 19 C 8.877307 11.092839 6.465356 1.159306 9.986824 20 C 6.213918 8.285752 2.455675 5.377982 7.509320 21 C 7.218151 9.248089 3.729223 4.819467 8.471420 22 C 7.961576 10.073533 4.867494 3.501174 9.170384 23 C 7.824805 10.033387 5.070903 2.586476 9.005110 24 C 6.909144 9.155142 4.228732 3.501991 8.106026 25 C 6.045695 8.245136 2.849340 4.821079 7.314108 26 C 3.629045 4.166223 4.411392 11.314358 4.264317 27 C 4.008840 4.540354 5.169765 11.529890 4.474924 28 C 4.973173 4.961101 6.512329 12.854692 5.132494 29 C 5.561691 5.071174 7.179929 13.913671 5.583659 30 C 5.291004 4.729116 6.659034 13.743792 5.410192 31 C 4.375650 4.264041 5.336794 12.506173 4.771121 32 H 2.094341 2.144582 6.878307 10.883398 1.077380 33 H 3.224491 2.146679 6.089704 12.471029 3.140214 34 H 3.489383 5.407949 1.967711 8.146241 4.735051 35 H 5.065447 5.869298 3.314983 10.914989 6.008301 36 H 7.344559 8.953420 3.340411 7.705256 8.576562 37 H 7.610656 9.502750 4.075146 5.620155 8.844008 38 H 8.829008 10.891496 5.825489 3.482318 10.005523 39 H 7.090467 9.349091 4.862104 3.484375 8.221720 40 H 5.507943 7.693220 2.492088 5.632723 6.770297 41 H 3.959259 4.911744 4.922412 10.755423 4.542896 42 H 6.473364 5.757252 8.248441 14.921772 6.350075 43 H 6.046202 5.200205 7.413642 14.632959 6.069617 44 H 3.282813 3.900792 3.764356 10.636297 4.106706 45 H 2.614783 4.194881 2.694342 8.932805 3.811816 46 H 5.622776 7.071656 2.925243 9.532078 6.709866 47 H 6.653369 7.842078 3.442713 10.484594 7.719393 48 H 5.883864 6.795913 4.133243 11.228439 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437218 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865814 3.896835 2.549846 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499575 2.477745 17 C 7.055147 4.644137 4.772848 3.903955 4.683443 18 C 6.702956 4.263321 4.239466 3.656739 4.326438 19 C 10.730713 8.837623 8.883706 8.882136 9.192032 20 C 7.543898 5.242754 5.251219 4.913000 5.438436 21 C 8.528450 6.307826 6.508908 6.130991 6.725999 22 C 9.482926 7.379752 7.568366 7.321350 7.829945 23 C 9.563798 7.549671 7.587100 7.508782 7.869198 24 C 8.700049 6.689613 6.544530 6.558749 6.808080 25 C 7.654334 5.489403 5.290307 5.200562 5.507890 26 C 3.286699 2.527580 1.516864 2.516092 3.004562 27 C 4.015961 3.635033 2.525562 3.555353 3.568937 28 C 4.597027 4.770494 3.793368 4.696419 4.573080 29 C 4.611666 5.105910 4.334036 5.072248 5.081584 30 C 3.982521 4.384335 3.832071 4.406300 4.702614 31 C 3.267446 3.082451 2.547026 3.133512 3.707964 32 H 3.122628 4.453056 5.120715 6.636836 7.565505 33 H 1.077257 2.824838 3.698135 4.708386 5.895272 34 H 4.697026 2.633766 1.919647 2.483458 3.013874 35 H 4.636688 2.754301 2.157624 1.089690 2.154098 36 H 7.920472 5.584596 5.822676 4.937015 5.689064 37 H 8.702462 6.484976 6.814027 6.306304 7.010541 38 H 10.308067 8.251559 8.534808 8.253746 8.806353 39 H 9.005092 7.135495 6.874230 7.026176 7.143423 40 H 7.113677 4.984588 4.556741 4.566850 4.735464 41 H 4.521916 3.892938 2.721754 3.781078 3.655999 42 H 5.435045 6.152904 5.413376 6.115617 6.037967 43 H 4.440108 5.042625 4.676277 5.094726 5.453756 44 H 2.641370 1.086391 2.182793 2.664377 4.134888 45 H 3.273560 1.087388 2.157177 2.845428 4.211861 46 H 6.180253 4.173878 2.771181 2.157545 1.088315 47 H 6.752937 4.686625 3.498717 2.163836 1.088398 48 H 5.817122 4.236187 2.805016 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520974 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261827 6.736603 27 C 4.828745 7.189096 6.532476 10.539379 7.366114 28 C 6.072042 8.467764 7.876911 11.882607 8.742268 29 C 6.522586 8.911165 8.508715 12.903269 9.519752 30 C 5.828405 8.133704 7.910524 12.685548 9.047987 31 C 4.499299 6.780696 6.560070 11.429122 7.715330 32 H 7.056288 8.494508 7.725641 10.095613 8.029984 33 H 5.475619 7.186617 7.019929 11.443315 8.012802 34 H 2.475530 4.219772 3.209169 7.091234 3.807382 35 H 2.117476 4.259315 4.326531 9.774636 5.691126 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755724 4.031657 2.676575 4.580872 2.144142 41 H 4.849163 7.104824 6.271755 9.807052 6.924384 42 H 7.579832 9.970929 9.580759 13.925778 10.588268 43 H 6.473447 8.682421 8.600891 13.557677 9.809162 44 H 3.045353 4.662971 4.600173 9.537680 5.744830 45 H 2.630124 3.928235 3.453824 7.855856 4.313800 46 H 2.745226 4.783693 4.141556 8.473357 5.015233 47 H 2.699287 4.527012 4.395814 9.380729 5.560387 48 H 3.427760 5.713922 5.375400 10.150863 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002524 7.889287 6.678364 27 C 8.708342 9.621396 9.373715 8.144685 7.051952 28 C 10.085290 11.002948 10.737481 9.490134 8.418099 29 C 10.820779 11.835259 11.697760 10.510050 9.360676 30 C 10.278906 11.387216 11.410095 10.320391 9.088989 31 C 8.922687 10.050309 10.128458 9.088322 7.828921 32 H 8.952188 9.515744 9.234441 8.341253 7.701119 33 H 8.978897 10.029549 10.217146 9.383635 8.255825 34 H 5.152256 6.030223 5.847307 4.707380 3.523101 35 H 6.801946 8.063851 8.378088 7.511907 6.140013 36 H 2.910546 4.235533 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710373 7.424918 6.429681 42 H 11.895413 12.901256 12.738034 11.530917 10.401188 43 H 10.988948 12.147500 12.255273 11.215607 9.954352 44 H 6.706730 7.877190 8.208347 7.448708 6.200813 45 H 5.307351 6.353978 6.568899 5.799406 4.633481 46 H 6.364363 7.339655 7.212893 6.060868 4.841193 47 H 6.750113 7.894861 8.043414 7.082280 5.781794 48 H 7.781498 8.868921 8.852967 7.736345 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146335 5.145794 5.725028 6.274609 6.269661 33 H 3.384855 4.294094 4.722436 4.435537 3.549211 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037522 36 H 7.235094 8.257744 9.529639 9.937889 9.111975 37 H 8.324817 9.154261 10.513475 11.134157 10.469985 38 H 10.034883 10.648210 12.030638 12.830820 12.334603 39 H 8.106738 8.179960 9.477254 10.591425 10.541771 40 H 5.850910 6.104241 7.452421 8.450297 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173843 5.234497 4.261357 45 H 3.443952 4.433379 5.669102 6.124916 5.452023 46 H 3.360026 3.612579 4.717624 5.485751 5.324491 47 H 3.996332 4.612019 5.523572 5.913409 5.448337 48 H 2.664198 3.039438 3.796025 4.215352 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728701 0.000000 33 H 2.925717 4.152312 0.000000 34 H 4.416534 5.378317 5.239275 0.000000 35 H 2.802889 7.007230 4.400765 3.492133 0.000000 36 H 7.762250 9.341187 8.022028 5.255949 5.199293 37 H 9.095767 9.397623 9.049903 5.699005 6.827646 38 H 10.983203 10.334260 10.833339 7.059762 8.936281 39 H 9.382299 8.349355 9.756997 4.968029 8.038925 40 H 7.071525 7.170786 7.728577 2.697889 5.585446 41 H 3.358203 5.068142 4.992451 3.153527 4.414106 42 H 3.376697 6.959440 5.209172 6.904070 5.946091 43 H 2.129267 6.949315 3.779343 6.532674 4.528909 44 H 2.970171 5.152674 2.544654 3.532855 2.452071 45 H 4.131225 4.678895 3.707840 2.392757 3.254893 46 H 4.353082 7.437938 6.386807 2.556855 3.053972 47 H 4.501041 8.581256 6.690950 3.842503 2.509437 48 H 3.199729 7.599701 5.770403 3.655820 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767168 4.285360 4.942160 2.466542 0.000000 41 H 8.178075 8.845877 10.140868 7.356142 5.430061 42 H 10.993070 12.212215 13.901575 11.573631 9.471846 43 H 9.607850 11.095324 13.061141 11.490822 9.186493 44 H 5.523325 6.715881 8.683741 7.987724 5.781751 45 H 4.825238 5.497301 7.203541 6.323004 4.276883 46 H 5.801271 6.804498 8.360309 6.285704 3.968399 47 H 5.430115 6.938930 8.819491 7.495909 5.128486 48 H 6.718462 8.073495 9.858033 7.989872 5.623908 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243968 4.713566 0.000000 45 H 4.477667 7.181806 6.118637 1.767397 0.000000 46 H 3.373229 6.437561 6.188005 4.651094 4.329902 47 H 4.721970 6.817010 6.074855 4.767969 4.905323 48 H 3.317002 5.104612 4.705765 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771746295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4373274197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000014 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004732 0.000001663 2 9 0.000002550 0.000003769 0.000001749 3 9 -0.000002062 -0.000001708 -0.000000936 4 8 -0.000000869 -0.000001036 -0.000000472 5 7 0.000004076 -0.000000911 0.000000251 6 7 0.000003881 -0.000003116 -0.000000451 7 7 0.000006176 -0.000002448 0.000000025 8 7 -0.000001309 0.000000961 0.000000158 9 7 -0.000003350 -0.000006675 -0.000002897 10 6 0.000005325 -0.000004110 -0.000000471 11 6 0.000005423 -0.000000793 0.000000585 12 6 0.000002699 0.000000509 0.000000590 13 6 0.000000267 0.000000733 0.000000257 14 6 -0.000000900 0.000002729 0.000000866 15 6 -0.000003333 0.000002955 0.000000498 16 6 -0.000000801 0.000002664 0.000000807 17 6 -0.000000262 0.000003279 0.000001115 18 6 -0.000001005 0.000001259 0.000000351 19 6 -0.000002975 -0.000005316 -0.000002360 20 6 -0.000001547 -0.000000358 -0.000000383 21 6 -0.000000943 -0.000000332 -0.000000310 22 6 -0.000001445 -0.000001874 -0.000000896 23 6 -0.000002471 -0.000003656 -0.000001713 24 6 -0.000003082 -0.000003763 -0.000001871 25 6 -0.000002576 -0.000002105 -0.000001145 26 6 0.000000299 0.000000840 0.000000317 27 6 -0.000000945 -0.000000503 -0.000000304 28 6 -0.000000885 -0.000000381 -0.000000257 29 6 0.000000182 0.000001185 0.000000438 30 6 0.000001314 0.000002604 0.000001145 31 6 0.000001372 0.000002387 0.000001088 32 1 0.000005620 -0.000005614 -0.000001116 33 1 0.000005876 0.000000823 0.000001230 34 1 -0.000001113 -0.000000992 -0.000000569 35 1 -0.000000035 0.000004084 0.000001474 36 1 -0.000000066 0.000003901 0.000001399 37 1 -0.000000078 0.000001018 0.000000356 38 1 -0.000000946 -0.000001822 -0.000000793 39 1 -0.000003906 -0.000005112 -0.000002440 40 1 -0.000003058 -0.000002230 -0.000001279 41 1 -0.000001809 -0.000001721 -0.000000917 42 1 0.000000139 0.000001267 0.000000456 43 1 0.000002264 0.000003803 0.000001709 44 1 0.000003464 0.000002007 0.000001288 45 1 0.000002597 -0.000000009 0.000000400 46 1 -0.000004199 0.000001583 -0.000000090 47 1 -0.000004148 0.000004367 0.000000883 48 1 -0.000003434 0.000003126 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006675 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000021 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 101 DE= 1.36D-12 DEPred=-1.62D-11 R=-8.40D-02 Trust test=-8.40D-02 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00206 0.00239 0.00267 0.00304 0.00689 Eigenvalues --- 0.00884 0.01148 0.01424 0.01605 0.01695 Eigenvalues --- 0.01837 0.01896 0.01951 0.02106 0.02126 Eigenvalues --- 0.02184 0.02193 0.02229 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02329 0.02368 0.02517 Eigenvalues --- 0.02636 0.02788 0.03712 0.03983 0.04701 Eigenvalues --- 0.04778 0.04998 0.05434 0.05469 0.05601 Eigenvalues --- 0.05700 0.05910 0.05984 0.06529 0.06929 Eigenvalues --- 0.07627 0.08230 0.08454 0.09591 0.12920 Eigenvalues --- 0.14920 0.15214 0.15891 0.15903 0.15983 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16019 Eigenvalues --- 0.16032 0.16083 0.16109 0.16755 0.17259 Eigenvalues --- 0.19246 0.19971 0.21266 0.22038 0.22079 Eigenvalues --- 0.22755 0.22901 0.23193 0.23816 0.24001 Eigenvalues --- 0.24501 0.24623 0.24714 0.24991 0.25021 Eigenvalues --- 0.25417 0.25670 0.25833 0.26581 0.27304 Eigenvalues --- 0.29615 0.29964 0.30562 0.31654 0.32602 Eigenvalues --- 0.33362 0.34054 0.34785 0.34969 0.35031 Eigenvalues --- 0.35078 0.35134 0.35368 0.35833 0.35943 Eigenvalues --- 0.35955 0.35993 0.36039 0.36062 0.36201 Eigenvalues --- 0.36388 0.36501 0.36598 0.37066 0.38458 Eigenvalues --- 0.39589 0.41327 0.41788 0.42492 0.42792 Eigenvalues --- 0.43133 0.43797 0.46160 0.46242 0.46614 Eigenvalues --- 0.46985 0.47321 0.47621 0.48035 0.48385 Eigenvalues --- 0.48842 0.49335 0.50451 0.52130 0.52766 Eigenvalues --- 0.53469 0.53712 0.54736 0.55661 0.60206 Eigenvalues --- 0.63579 0.67392 1.28963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.26319324D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05726025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 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3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.692931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102059 6.705071 2 9 0 -1.702568 11.028468 3.033273 3 9 0 2.318838 9.176365 -0.076737 4 8 0 1.178287 8.316400 4.488233 5 7 0 1.080205 11.285398 4.982138 6 7 0 2.363781 11.070278 5.335501 7 7 0 2.163347 13.021396 4.213840 8 7 0 -0.479515 7.325988 6.511638 9 7 0 3.574657 4.013466 12.030601 10 6 0 2.969188 12.138487 4.854030 11 6 0 0.981863 12.445091 4.312211 12 6 0 0.046740 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257053 8.317689 4.394702 15 6 0 -1.259685 7.087759 3.486262 16 6 0 -1.426513 7.894091 5.823187 17 6 0 -2.170219 7.374772 8.071371 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819457 4.524356 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207135 6.275970 10.079605 22 6 0 0.688120 5.664694 10.935350 23 6 0 1.889299 5.153226 10.433613 24 6 0 2.179046 5.260870 9.070838 25 6 0 1.273953 5.871874 8.223255 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220317 9.175154 1.993052 28 6 0 1.315270 9.632006 0.691719 29 6 0 0.419274 10.535675 0.152277 30 6 0 -0.609690 11.000305 0.959594 31 6 0 -0.701804 10.541716 2.258279 32 1 0 4.029094 12.288377 4.976011 33 1 0 0.044310 12.819365 3.936182 34 1 0 0.998556 7.859068 5.327146 35 1 0 -2.084888 8.972552 4.124020 36 1 0 -2.727212 7.231667 8.980910 37 1 0 -1.123449 6.682006 10.483724 38 1 0 0.467958 5.586142 11.989919 39 1 0 3.106848 4.864845 8.684382 40 1 0 1.491708 5.950097 7.168672 41 1 0 1.938779 8.470464 2.379791 42 1 0 0.529073 10.867680 -0.869144 43 1 0 -1.335772 11.712376 0.596527 44 1 0 -0.907784 10.831029 5.207138 45 1 0 0.197768 9.919855 6.242131 46 1 0 -0.407919 6.452237 3.720860 47 1 0 -2.174123 6.514480 3.626846 48 1 0 -1.195173 7.385554 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648612 4.215631 4.783236 0.000000 5 N 5.381509 3.407039 5.619114 3.011397 0.000000 6 N 6.198000 4.673028 5.734217 3.115622 1.348595 7 N 7.487625 4.506751 5.763462 4.814834 2.185673 8 N 2.551168 5.225250 7.393332 2.797033 4.522060 9 N 9.328763 12.570253 13.221960 9.008060 10.429962 10 C 7.361435 5.135426 5.788746 4.236682 2.076638 11 C 6.298620 3.293732 5.633377 4.137107 1.342893 12 C 3.966382 2.905167 5.892345 2.415087 1.442020 13 C 3.993398 2.856768 4.868558 1.404578 2.493484 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753258 3.991307 5.464710 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475707 4.993799 5.949926 18 C 2.538531 6.273895 8.763289 4.101126 5.465131 19 C 8.172122 11.460043 12.314804 7.979496 9.425327 20 C 3.975685 7.546534 9.492250 4.775285 6.240489 21 C 4.688788 8.629794 10.860207 6.111152 7.261940 22 C 6.060153 9.845216 11.672923 6.988357 8.196754 23 C 6.749431 10.108659 11.262220 6.771908 8.244801 24 C 6.283862 9.207840 9.951320 5.598040 7.363414 25 C 4.971695 7.898484 8.994516 4.464891 6.312577 26 C 5.203096 2.364142 3.615168 2.348882 2.871531 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020336 4.603983 29 C 7.739050 3.611813 2.347022 4.929685 4.932187 30 C 6.831202 2.344210 3.602362 4.780325 4.372401 31 C 5.528747 1.356124 4.054720 3.668715 3.338867 32 H 8.279849 6.181711 6.175747 4.913413 3.114795 33 H 6.212959 2.659726 5.877792 4.676254 2.126066 34 H 4.143981 4.754264 5.716675 0.972230 3.444624 35 H 2.843829 2.358535 6.089392 3.348357 4.012909 36 H 2.442867 7.130216 10.549191 6.050927 6.849770 37 H 4.411151 8.645017 11.383958 6.626850 7.504316 38 H 6.754001 10.702878 12.724765 8.014622 9.053472 39 H 7.106636 9.646541 9.796294 5.765436 7.683579 40 H 4.914379 7.286616 7.974264 3.589202 5.780631 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586835 5.969254 5.892006 43 H 7.266497 2.557343 4.498979 5.744434 5.025221 44 H 3.697059 2.323005 6.408458 3.345426 2.051628 45 H 3.623213 3.890639 6.706699 2.570728 2.056936 46 H 4.224712 4.805287 5.410898 2.565154 5.211985 47 H 3.539177 4.577203 6.402254 3.902250 5.932043 48 H 4.648324 3.725419 4.679273 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685976 0.000000 9 N 9.802509 12.009844 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857520 0.000000 11 C 2.201574 1.318223 5.760062 11.721281 2.082555 12 C 2.439447 3.586973 3.289165 9.912105 3.467110 13 C 3.200925 4.418589 2.955139 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008932 5.715819 15 C 5.692947 6.888727 3.133419 10.287267 6.727852 16 C 4.969138 6.462689 1.301350 8.865830 6.186788 17 C 6.457469 8.095969 2.300788 7.744513 7.710886 18 C 5.734998 7.614981 1.376318 6.843998 7.039714 19 C 8.877296 11.092835 6.465355 1.159306 9.986811 20 C 6.213903 8.285746 2.455675 5.377982 7.509306 21 C 7.218138 9.248089 3.729224 4.819468 8.471408 22 C 7.961563 10.073533 4.867494 3.501175 9.170372 23 C 7.824793 10.033383 5.070903 2.586476 9.005097 24 C 6.909131 9.155132 4.228731 3.501991 8.106011 25 C 6.045681 8.245126 2.849338 4.821079 7.314092 26 C 3.629063 4.166224 4.411393 11.314359 4.264330 27 C 4.008862 4.540351 5.169765 11.529889 4.474939 28 C 4.973199 4.961102 6.512329 12.854690 5.132516 29 C 5.561719 5.071183 7.179929 13.913670 5.583685 30 C 5.291029 4.729129 6.659035 13.743794 5.410218 31 C 4.375670 4.264051 5.336795 12.506176 4.771140 32 H 2.094341 2.144582 6.878300 10.883377 1.077380 33 H 3.224491 2.146679 6.089710 12.471040 3.140215 34 H 3.489381 5.407941 1.967711 8.146242 4.735045 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344532 8.953407 3.340411 7.705257 8.576537 37 H 7.610644 9.502755 4.075148 5.620155 8.843999 38 H 8.828996 10.891499 5.825490 3.482319 10.005513 39 H 7.090455 9.349078 4.862102 3.484375 8.221703 40 H 5.507929 7.693205 2.492085 5.632723 6.770279 41 H 3.959278 4.911736 4.922411 10.755420 4.542905 42 H 6.473393 5.757262 8.248441 14.921771 6.350104 43 H 6.046226 5.200224 7.413644 14.632962 6.069644 44 H 3.282811 3.900794 3.764366 10.636310 4.106706 45 H 2.614778 4.194881 2.694345 8.932816 3.811813 46 H 5.622783 7.071654 2.925236 9.532067 6.709870 47 H 6.653373 7.842077 3.442712 10.484590 7.719396 48 H 5.883872 6.795910 4.133239 11.228431 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055143 4.644131 4.772845 3.903955 4.683446 18 C 6.702956 4.263321 4.239466 3.656739 4.326438 19 C 10.730716 8.837631 8.883708 8.882135 9.192026 20 C 7.543899 5.242757 5.251220 4.913000 5.438433 21 C 8.528458 6.307832 6.508911 6.130992 6.725996 22 C 9.482934 7.379760 7.568369 7.321350 7.829941 23 C 9.563801 7.549677 7.587102 7.508781 7.869193 24 C 8.700047 6.689618 6.544530 6.558748 6.808075 25 C 7.654330 5.489405 5.290306 5.200560 5.507885 26 C 3.286692 2.527580 1.516864 2.516092 3.004561 27 C 4.015949 3.635034 2.525563 3.555352 3.568936 28 C 4.597018 4.770495 3.793368 4.696419 4.573079 29 C 4.611662 5.105912 4.334036 5.072248 5.081582 30 C 3.982523 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120720 6.636838 7.565511 33 H 1.077257 2.824838 3.698125 4.708383 5.895264 34 H 4.697018 2.633768 1.919647 2.483456 3.013872 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920466 5.584587 5.822673 4.937015 5.689069 37 H 8.702474 6.484984 6.814031 6.306306 7.010540 38 H 10.308078 8.251568 8.534812 8.253747 8.806349 39 H 9.005085 7.135498 6.874229 7.026174 7.143417 40 H 7.113666 4.984587 4.556738 4.566846 4.735460 41 H 4.521902 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037965 43 H 4.440114 5.042626 4.676277 5.094725 5.453754 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211858 46 H 6.180250 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805013 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261828 6.736604 27 C 4.828745 7.189094 6.532474 10.539377 7.366113 28 C 6.072041 8.467762 7.876910 11.882605 8.742267 29 C 6.522585 8.911163 8.508714 12.903268 9.519751 30 C 5.828405 8.133702 7.910524 12.685549 9.047988 31 C 4.499299 6.780695 6.560070 11.429125 7.715331 32 H 7.056281 8.494483 7.725623 10.095592 8.029964 33 H 5.475622 7.186621 7.019936 11.443326 8.012810 34 H 2.475528 4.219768 3.209167 7.091235 3.807382 35 H 2.117476 4.259314 4.326531 9.774636 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031659 2.676575 4.580872 2.144141 41 H 4.849162 7.104822 6.271753 9.807049 6.924382 42 H 7.579832 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682419 8.600891 13.557680 9.809164 44 H 3.045358 4.662970 4.600179 9.537692 5.744839 45 H 2.630119 3.928222 3.453821 7.855866 4.313803 46 H 2.745224 4.783692 4.141551 8.473347 5.015226 47 H 2.699290 4.527021 4.395817 9.380727 5.560388 48 H 3.427760 5.713925 5.375399 10.150855 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054905 9.002525 7.889286 6.678363 27 C 8.708342 9.621397 9.373714 8.144682 7.051948 28 C 10.085290 11.002948 10.737479 9.490130 8.418095 29 C 10.820781 11.835261 11.697760 10.510048 9.360673 30 C 10.278910 11.387220 11.410097 10.320390 9.088987 31 C 8.922691 10.050314 10.128461 9.088322 7.828920 32 H 8.952169 9.515724 9.234420 8.341231 7.701098 33 H 8.978913 10.029565 10.217156 9.383637 8.255825 34 H 5.152257 6.030224 5.847307 4.707379 3.523099 35 H 6.801948 8.063852 8.378088 7.511906 6.140012 36 H 2.910545 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090329 8.710371 7.424913 6.429676 42 H 11.895415 12.901257 12.738034 11.530914 10.401185 43 H 10.988953 12.147504 12.255275 11.215606 9.954351 44 H 6.706743 7.877204 8.208359 7.448716 6.200819 45 H 5.307358 6.353987 6.568907 5.799413 4.633485 46 H 6.364355 7.339646 7.212883 6.060859 4.841185 47 H 6.750113 7.894860 8.043412 7.082279 5.781794 48 H 7.781494 8.868916 8.852960 7.736337 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145817 5.725059 6.274645 6.269693 33 H 3.384835 4.294068 4.722408 4.435513 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235091 8.257742 9.529637 9.937887 9.111973 37 H 8.324821 9.154264 10.513477 11.134161 10.469991 38 H 10.034887 10.648212 12.030639 12.830823 12.334608 39 H 8.106735 8.179955 9.477248 10.591420 10.541768 40 H 5.850906 6.104235 7.452415 8.450292 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360030 3.612583 4.717627 5.485754 5.324493 47 H 3.996330 4.612017 5.523568 5.913404 5.448331 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728725 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378312 5.239267 0.000000 35 H 2.802889 7.007236 4.400766 3.492132 0.000000 36 H 7.762247 9.341156 8.022032 5.255946 5.199292 37 H 9.095773 9.397606 9.049925 5.699006 6.827649 38 H 10.983209 10.334241 10.833360 7.059764 8.936283 39 H 9.382297 8.349333 9.756994 4.968027 8.038923 40 H 7.071522 7.170765 7.728570 2.697885 5.585443 41 H 3.358203 5.068158 4.992425 3.153527 4.414105 42 H 3.376697 6.959480 5.209148 6.904069 5.946090 43 H 2.129267 6.949349 3.779331 6.532674 4.528909 44 H 2.970169 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707844 2.392761 3.254888 46 H 4.353085 7.437944 6.386798 2.556854 3.053972 47 H 4.501037 8.581261 6.690943 3.842503 2.509435 48 H 3.199726 7.599709 5.770390 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845878 10.140867 7.356136 5.430055 42 H 10.993068 12.212219 13.901578 11.573626 9.471841 43 H 9.607848 11.095331 13.061147 11.490820 9.186489 44 H 5.523322 6.715896 8.683756 7.987731 5.781753 45 H 4.825223 5.497308 7.203550 6.323010 4.276884 46 H 5.801272 6.804492 8.360300 6.285695 3.968392 47 H 5.430126 6.938930 8.819489 7.495907 5.128487 48 H 6.718467 8.073493 9.858028 7.989862 5.623901 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373233 6.437564 6.188007 4.651097 4.329901 47 H 4.721969 6.817004 6.074849 4.767970 4.905321 48 H 3.316996 5.104608 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771237467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372765387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3026 764. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004719 0.000001701 2 9 0.000002553 0.000003779 0.000001751 3 9 -0.000002033 -0.000001732 -0.000000959 4 8 -0.000000834 -0.000001106 -0.000000537 5 7 0.000003964 -0.000001089 0.000000291 6 7 0.000003909 -0.000003149 -0.000000520 7 7 0.000006386 -0.000002571 0.000000173 8 7 -0.000001327 0.000001034 0.000000169 9 7 -0.000003444 -0.000006614 -0.000002978 10 6 0.000005257 -0.000003829 -0.000000646 11 6 0.000005532 -0.000000739 0.000000605 12 6 0.000002624 0.000000465 0.000000589 13 6 0.000000240 0.000000763 0.000000303 14 6 -0.000000899 0.000002727 0.000000808 15 6 -0.000003325 0.000002992 0.000000572 16 6 -0.000000664 0.000002599 0.000000880 17 6 -0.000000375 0.000003243 0.000001114 18 6 -0.000001013 0.000001334 0.000000204 19 6 -0.000002770 -0.000005450 -0.000002183 20 6 -0.000001507 -0.000000408 -0.000000381 21 6 -0.000000944 -0.000000302 -0.000000259 22 6 -0.000001464 -0.000001880 -0.000000891 23 6 -0.000002568 -0.000003594 -0.000001738 24 6 -0.000003069 -0.000003742 -0.000001909 25 6 -0.000002612 -0.000002130 -0.000001198 26 6 0.000000223 0.000000914 0.000000393 27 6 -0.000000881 -0.000000549 -0.000000342 28 6 -0.000000987 -0.000000303 -0.000000263 29 6 0.000000206 0.000001181 0.000000446 30 6 0.000001389 0.000002560 0.000001146 31 6 0.000001341 0.000002421 0.000001047 32 1 0.000005562 -0.000005632 -0.000001132 33 1 0.000005810 0.000000853 0.000001241 34 1 -0.000001109 -0.000001001 -0.000000524 35 1 -0.000000065 0.000004110 0.000001450 36 1 -0.000000051 0.000003887 0.000001367 37 1 -0.000000078 0.000001025 0.000000355 38 1 -0.000000938 -0.000001830 -0.000000783 39 1 -0.000003878 -0.000005119 -0.000002437 40 1 -0.000003052 -0.000002224 -0.000001263 41 1 -0.000001776 -0.000001742 -0.000000896 42 1 0.000000134 0.000001258 0.000000489 43 1 0.000002263 0.000003800 0.000001722 44 1 0.000003439 0.000002009 0.000001250 45 1 0.000002616 0.000000012 0.000000422 46 1 -0.000004184 0.000001585 -0.000000111 47 1 -0.000004146 0.000004342 0.000000902 48 1 -0.000003443 0.000003123 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000028 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 102 DE= -3.91D-11 DEPred=-3.69D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 Eigenvalues --- 0.00189 0.00249 0.00266 0.00313 0.00697 Eigenvalues --- 0.00875 0.01148 0.01418 0.01592 0.01697 Eigenvalues --- 0.01837 0.01894 0.01948 0.02106 0.02126 Eigenvalues --- 0.02184 0.02193 0.02228 0.02241 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02281 0.02294 Eigenvalues --- 0.02309 0.02315 0.02328 0.02361 0.02520 Eigenvalues --- 0.02630 0.02791 0.03711 0.03988 0.04700 Eigenvalues --- 0.04790 0.04986 0.05442 0.05472 0.05603 Eigenvalues --- 0.05702 0.05912 0.05987 0.06527 0.06922 Eigenvalues --- 0.07628 0.08201 0.08494 0.09600 0.12908 Eigenvalues --- 0.14928 0.15240 0.15898 0.15918 0.15984 Eigenvalues --- 0.16000 0.16003 0.16006 0.16012 0.16028 Eigenvalues --- 0.16036 0.16084 0.16119 0.16807 0.17254 Eigenvalues --- 0.19248 0.19960 0.21328 0.22042 0.22083 Eigenvalues --- 0.22721 0.22914 0.23186 0.23824 0.24028 Eigenvalues --- 0.24511 0.24607 0.24744 0.24992 0.25023 Eigenvalues --- 0.25419 0.25646 0.25825 0.26567 0.27308 Eigenvalues --- 0.29634 0.29992 0.30569 0.31641 0.32668 Eigenvalues --- 0.33445 0.34131 0.34764 0.34973 0.35031 Eigenvalues --- 0.35091 0.35155 0.35363 0.35838 0.35942 Eigenvalues --- 0.35955 0.35994 0.36040 0.36065 0.36207 Eigenvalues --- 0.36390 0.36501 0.36627 0.37065 0.38387 Eigenvalues --- 0.39683 0.41387 0.41899 0.42457 0.42810 Eigenvalues --- 0.43147 0.43804 0.46163 0.46247 0.46703 Eigenvalues --- 0.46972 0.47323 0.47626 0.48033 0.48391 Eigenvalues --- 0.48842 0.49372 0.50565 0.52123 0.52830 Eigenvalues --- 0.53477 0.53747 0.54745 0.55677 0.60207 Eigenvalues --- 0.63636 0.67327 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.11114936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88994160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23637 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 -0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.07224 -0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 0.00000 0.00000 0.00000 0.00000 0.08153 D14 -1.35375 0.00000 0.00000 0.00002 0.00002 -1.35374 D15 2.79099 0.00000 0.00000 0.00002 0.00002 2.79101 D16 0.74363 0.00000 0.00000 0.00002 0.00002 0.74364 D17 1.70188 0.00000 0.00000 0.00001 0.00001 1.70189 D18 -0.43656 0.00000 0.00000 0.00002 0.00002 -0.43655 D19 -2.48393 0.00000 0.00000 0.00002 0.00002 -2.48391 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00000 3.13061 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D25 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01048 D29 -3.13889 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.244591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102034 6.705061 2 9 0 -1.702558 11.028478 3.033287 3 9 0 2.318826 9.176366 -0.076746 4 8 0 1.178285 8.316385 4.488223 5 7 0 1.080217 11.285387 4.982135 6 7 0 2.363799 11.070257 5.335470 7 7 0 2.163352 13.021392 4.213841 8 7 0 -0.479515 7.325989 6.511638 9 7 0 3.574661 4.013499 12.030619 10 6 0 2.969201 12.138470 4.854002 11 6 0 0.981866 12.445090 4.312227 12 6 0 0.046753 10.313265 5.239725 13 6 0 0.063706 9.133607 4.237818 14 6 0 -1.257054 8.317689 4.394701 15 6 0 -1.259696 7.087763 3.486257 16 6 0 -1.426515 7.894086 5.823185 17 6 0 -2.170229 7.374747 8.071361 18 6 0 -0.876682 7.028115 7.795297 19 6 0 2.819460 4.524381 11.314616 20 6 0 0.069474 6.386035 8.712874 21 6 0 -0.207149 6.275956 10.079602 22 6 0 0.688108 5.664688 10.935352 23 6 0 1.889299 5.153242 10.433622 24 6 0 2.179057 5.260899 9.070851 25 6 0 1.273962 5.871894 8.223264 26 6 0 0.190971 9.630617 2.810352 27 6 0 1.220312 9.175151 1.993046 28 6 0 1.315263 9.632009 0.691716 29 6 0 0.419272 10.535688 0.152282 30 6 0 -0.609687 11.000320 0.959604 31 6 0 -0.701800 10.541724 2.258287 32 1 0 4.029110 12.288354 4.975964 33 1 0 0.044308 12.819375 3.936222 34 1 0 0.998556 7.859056 5.327139 35 1 0 -2.084887 8.972557 4.124024 36 1 0 -2.727225 7.231634 8.980897 37 1 0 -1.123473 6.681975 10.483716 38 1 0 0.467937 5.586126 11.989918 39 1 0 3.106869 4.864892 8.684401 40 1 0 1.491726 5.950127 7.168683 41 1 0 1.938771 8.470454 2.379780 42 1 0 0.529070 10.867698 -0.869138 43 1 0 -1.335765 11.712398 0.596544 44 1 0 -0.907770 10.831021 5.207151 45 1 0 0.197788 9.919840 6.242132 46 1 0 -0.407931 6.452237 3.720847 47 1 0 -2.174135 6.514485 3.626844 48 1 0 -1.195189 7.385561 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648619 4.215631 4.783236 0.000000 5 N 5.381531 3.407029 5.619110 3.011402 0.000000 6 N 6.198029 4.673013 5.734189 3.115619 1.348595 7 N 7.487644 4.506736 5.763465 4.814845 2.185673 8 N 2.551168 5.225245 7.393335 2.797033 4.522055 9 N 9.328763 12.570241 13.221974 9.008062 10.429944 10 C 7.361462 5.135408 5.788723 4.236686 2.076638 11 C 6.298635 3.293723 5.633391 4.137120 1.342893 12 C 3.966402 2.905166 5.892344 2.415088 1.442020 13 C 3.993406 2.856768 4.868558 1.404578 2.493484 14 C 2.844357 3.065991 5.789480 2.437134 3.822977 15 C 3.753246 3.991309 5.464711 2.908126 5.033180 16 C 1.731539 4.205252 7.104998 2.957269 4.300232 17 C 1.712111 6.241046 9.475710 4.993806 5.949943 18 C 2.538531 6.273892 8.763294 4.101130 5.465135 19 C 8.172122 11.460032 12.314817 7.979498 9.425311 20 C 3.975685 7.546528 9.492257 4.775289 6.240486 21 C 4.688787 8.629790 10.860217 6.111161 7.261947 22 C 6.060152 9.845210 11.672935 6.988364 8.196755 23 C 6.749431 10.108650 11.262231 6.771911 8.244788 24 C 6.283862 9.207828 9.951329 5.598037 7.363390 25 C 4.971696 7.898474 8.994522 4.464887 6.312556 26 C 5.203102 2.364142 3.615168 2.348882 2.871526 27 C 6.352066 3.613875 2.343240 2.639158 3.661609 28 C 7.502472 4.066980 1.343608 4.020336 4.603977 29 C 7.739053 3.611814 2.347022 4.929685 4.932178 30 C 6.831207 2.344210 3.602362 4.780324 4.372390 31 C 5.528753 1.356124 4.054720 3.668715 3.338858 32 H 8.279879 6.181690 6.175712 4.913413 3.114795 33 H 6.212967 2.659726 5.877827 4.676273 2.126067 34 H 4.143988 4.754263 5.716676 0.972230 3.444625 35 H 2.843828 2.358537 6.089392 3.348357 4.012907 36 H 2.442867 7.130220 10.549195 6.050935 6.849791 37 H 4.411148 8.645017 11.383969 6.626863 7.504335 38 H 6.753999 10.702873 12.724778 8.014632 9.053479 39 H 7.106638 9.646527 9.796301 5.765428 7.683544 40 H 4.914382 7.286604 7.974268 3.589190 5.780599 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.891997 43 H 7.266501 2.557343 4.498979 5.744434 5.025209 44 H 3.697075 2.323007 6.408461 3.345426 2.051627 45 H 3.623242 3.890640 6.706695 2.570727 2.056937 46 H 4.224703 4.805287 5.410895 2.565149 5.211983 47 H 3.539156 4.577208 6.402256 3.902247 5.932043 48 H 4.648312 3.725422 4.679277 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685973 0.000000 9 N 9.802502 12.009827 7.607107 0.000000 10 C 1.318864 1.356005 6.148282 10.857512 0.000000 11 C 2.201574 1.318223 5.760056 11.721258 2.082555 12 C 2.439448 3.586974 3.289155 9.912085 3.467111 13 C 3.200918 4.418592 2.955136 9.963436 4.225018 14 C 4.644594 5.818652 2.463628 10.008935 5.715816 15 C 5.692939 6.888729 3.133427 10.287285 6.727848 16 C 4.969145 6.462692 1.301349 8.865831 6.186794 17 C 6.457500 8.095985 2.300788 7.744513 7.710914 18 C 5.735014 7.614986 1.376318 6.843999 7.039728 19 C 8.877292 11.092821 6.465357 1.159305 9.986807 20 C 6.213913 8.285745 2.455675 5.377983 7.509315 21 C 7.218164 9.248099 3.729225 4.819468 8.471432 22 C 7.961582 10.073537 4.867495 3.501175 9.170390 23 C 7.824792 10.033372 5.070904 2.586476 9.005096 24 C 6.909113 9.155110 4.228732 3.501991 8.105993 25 C 6.045666 8.245108 2.849339 4.821079 7.314078 26 C 3.629044 4.166223 4.411392 11.314358 4.264315 27 C 4.008838 4.540355 5.169767 11.529895 4.474923 28 C 4.973171 4.961102 6.512331 12.854698 5.132492 29 C 5.561689 5.071174 7.179930 13.913674 5.583656 30 C 5.291002 4.729115 6.659034 13.743792 5.410190 31 C 4.375648 4.264040 5.336793 12.506171 4.771119 32 H 2.094341 2.144582 6.878303 10.883377 1.077380 33 H 3.224491 2.146678 6.089700 12.471011 3.140214 34 H 3.489379 5.407947 1.967713 8.146243 4.735048 35 H 5.065447 5.869299 3.314983 10.914990 6.008301 36 H 7.344569 8.953428 3.340411 7.705256 8.576571 37 H 7.610685 9.502776 4.075148 5.620155 8.844037 38 H 8.829024 10.891510 5.825490 3.482319 10.005540 39 H 7.090420 9.349044 4.862103 3.484376 8.221670 40 H 5.507895 7.693176 2.492086 5.632723 6.770248 41 H 3.959258 4.911746 4.922415 10.755431 4.542895 42 H 6.473362 5.757252 8.248442 14.921776 6.350073 43 H 6.046200 5.200204 7.413642 14.632956 6.069614 44 H 3.282813 3.900792 3.764351 10.636283 4.106707 45 H 2.614784 4.194881 2.694334 8.932789 3.811817 46 H 5.622775 7.071657 2.925249 9.532093 6.709866 47 H 6.653368 7.842079 3.442719 10.484609 7.719393 48 H 5.883862 6.795913 4.133247 11.228451 6.764142 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437219 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865815 3.896835 2.549846 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644142 4.772851 3.903954 4.683440 18 C 6.702955 4.263320 4.239467 3.656739 4.326440 19 C 10.730696 8.837612 8.883705 8.882139 9.192043 20 C 7.543891 5.242748 5.251219 4.913001 5.438441 21 C 8.528458 6.307831 6.508914 6.130993 6.726000 22 C 9.482928 7.379754 7.568370 7.321352 7.829949 23 C 9.563784 7.549661 7.587099 7.508784 7.869207 24 C 8.700021 6.689593 6.544523 6.558751 6.808094 25 C 7.654308 5.489382 5.290299 5.200563 5.507902 26 C 3.286700 2.527580 1.516864 2.516092 3.004562 27 C 4.015963 3.635034 2.525562 3.555352 3.568936 28 C 4.597029 4.770494 3.793368 4.696419 4.573080 29 C 4.611667 5.105910 4.334036 5.072249 5.081585 30 C 3.982522 4.384335 3.832071 4.406300 4.702615 31 C 3.267446 3.082450 2.547026 3.133513 3.707965 32 H 3.122628 4.453056 5.120714 6.636835 7.565503 33 H 1.077257 2.824839 3.698138 4.708388 5.895276 34 H 4.697024 2.633764 1.919647 2.483458 3.013875 35 H 4.636689 2.754302 2.157624 1.089690 2.154098 36 H 7.920478 5.584602 5.822680 4.937015 5.689061 37 H 8.702484 6.484993 6.814039 6.306307 7.010538 38 H 10.308077 8.251566 8.534815 8.253748 8.806355 39 H 9.005052 7.135466 6.874218 7.026177 7.143441 40 H 7.113637 4.984556 4.556726 4.566850 4.735483 41 H 4.521918 3.892939 2.721754 3.781077 3.655997 42 H 5.435046 6.152904 5.413376 6.115618 6.037968 43 H 4.440107 5.042625 4.676277 5.094727 5.453758 44 H 2.641370 1.086391 2.182793 2.664378 4.134889 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180255 4.173878 2.771181 2.157545 1.088315 47 H 6.752938 4.686625 3.498717 2.163836 1.088398 48 H 5.817124 4.236188 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015635 2.496410 3.708590 1.398779 22 C 5.964570 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520974 4.937978 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192127 5.723861 10.261828 6.736604 27 C 4.828746 7.189098 6.532478 10.539384 7.366117 28 C 6.072042 8.467765 7.876913 11.882613 8.742272 29 C 6.522586 8.911166 8.508716 12.903272 9.519754 30 C 5.828406 8.133705 7.910525 12.685547 9.047987 31 C 4.499300 6.780698 6.560070 11.429121 7.715329 32 H 7.056289 8.494516 7.725642 10.095595 8.029980 33 H 5.475620 7.186621 7.019927 11.443299 8.012796 34 H 2.475532 4.219776 3.209172 7.091236 3.807386 35 H 2.117476 4.259314 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719391 2.721821 4.570813 2.155593 38 H 6.851585 5.051156 4.634887 2.667020 3.396711 39 H 6.157446 5.875624 4.619385 2.667693 3.397125 40 H 3.755725 4.031660 2.676576 4.580873 2.144142 41 H 4.849164 7.104826 6.271758 9.807060 6.924389 42 H 7.579833 9.970930 9.580761 13.925782 10.588271 43 H 6.473447 8.682421 8.600891 13.557675 9.809161 44 H 3.045354 4.662974 4.600170 9.537666 5.744823 45 H 2.630125 3.928242 3.453822 7.855841 4.313793 46 H 2.745226 4.783690 4.141558 8.473370 5.015239 47 H 2.699287 4.527008 4.395816 9.380743 5.560393 48 H 3.427760 5.713919 5.375402 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015875 9.054908 9.002525 7.889282 6.678359 27 C 8.708350 9.621405 9.373720 8.144685 7.051950 28 C 10.085298 11.002956 10.737486 9.490134 8.418098 29 C 10.820786 11.835266 11.697763 10.510048 9.360674 30 C 10.278911 11.387220 11.410095 10.320386 9.088984 31 C 8.922692 10.050313 10.128457 9.088316 7.828914 32 H 8.952203 9.515752 9.234427 8.341218 7.701087 33 H 8.978902 10.029548 10.217132 9.383609 8.255802 34 H 5.152265 6.030231 5.847309 4.707376 3.523095 35 H 6.801946 8.063851 8.378088 7.511906 6.140012 36 H 2.910542 4.235530 5.267107 5.288052 4.293297 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090341 8.710380 7.424919 6.429680 42 H 11.895420 12.901263 12.738038 11.530916 10.401186 43 H 10.988952 12.147502 12.255271 11.215601 9.954346 44 H 6.706733 7.877189 8.208335 7.448687 6.200793 45 H 5.307358 6.353979 6.568886 5.799381 4.633455 46 H 6.364365 7.339660 7.212905 6.060885 4.841210 47 H 6.750112 7.894864 8.043426 7.082300 5.781813 48 H 7.781499 8.868925 8.852976 7.736357 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146333 5.145792 5.725025 6.274606 6.269658 33 H 3.384858 4.294099 4.722441 4.435542 3.549214 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708931 3.937823 4.876129 4.948629 4.037523 36 H 7.235096 8.257746 9.529640 9.937890 9.111976 37 H 8.324828 9.154274 10.513486 11.134168 10.469994 38 H 10.034892 10.648221 12.030648 12.830829 12.334610 39 H 8.106729 8.179955 9.477251 10.591420 10.541763 40 H 5.850899 6.104233 7.452415 8.450290 8.274844 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897041 4.195368 5.173844 5.234497 4.261358 45 H 3.443952 4.433379 5.669101 6.124916 5.452022 46 H 3.360028 3.612579 4.717625 5.485754 5.324493 47 H 3.996332 4.612018 5.523571 5.913410 5.448338 48 H 2.664198 3.039436 3.796024 4.215353 3.950266 31 32 33 34 35 31 C 0.000000 32 H 5.728699 0.000000 33 H 2.925720 4.152311 0.000000 34 H 4.416534 5.378314 5.239275 0.000000 35 H 2.802890 7.007230 4.400767 3.492133 0.000000 36 H 7.762251 9.341197 8.022032 5.255954 5.199291 37 H 9.095777 9.397655 9.049921 5.699018 6.827647 38 H 10.983209 10.334280 10.833345 7.059773 8.936281 39 H 9.382288 8.349301 9.756961 4.968019 8.038924 40 H 7.071514 7.170735 7.728543 2.697871 5.585445 41 H 3.358203 5.068140 4.992455 3.153528 4.414105 42 H 3.376697 6.959437 5.209177 6.904070 5.946091 43 H 2.129267 6.949312 3.779346 6.532674 4.528910 44 H 2.970171 5.152674 2.544654 3.532853 2.452072 45 H 4.131225 4.678895 3.707840 2.392754 3.254894 46 H 4.353085 7.437937 6.386811 2.556857 3.053972 47 H 4.501042 8.581255 6.690952 3.842505 2.509437 48 H 3.199731 7.599698 5.770408 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178077 8.845890 10.140881 7.356140 5.430055 42 H 10.993071 12.212226 13.901585 11.573627 9.471841 43 H 9.607850 11.095332 13.061146 11.490813 9.186484 44 H 5.523329 6.715895 8.683745 7.987696 5.781722 45 H 4.825246 5.497321 7.203548 6.322969 4.276844 46 H 5.801268 6.804496 8.360312 6.285726 3.968423 47 H 5.430110 6.938921 8.819490 7.495935 5.128514 48 H 6.718459 8.073493 9.858035 7.989888 5.623924 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655008 6.243968 4.713566 0.000000 45 H 4.477667 7.181806 6.118636 1.767398 0.000000 46 H 3.373229 6.437564 6.188008 4.651095 4.329901 47 H 4.721968 6.817011 6.074857 4.767969 4.905323 48 H 3.316999 5.104613 4.705768 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771606512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4373134432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000014 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3097 1487. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000004734 0.000001667 2 9 0.000002557 0.000003734 0.000001735 3 9 -0.000002087 -0.000001699 -0.000000913 4 8 -0.000000909 -0.000001010 -0.000000486 5 7 0.000004135 -0.000001073 0.000000279 6 7 0.000003775 -0.000003076 -0.000000491 7 7 0.000006282 -0.000002477 -0.000000040 8 7 -0.000001232 0.000000981 0.000000122 9 7 -0.000003314 -0.000006711 -0.000002867 10 6 0.000005325 -0.000004065 -0.000000470 11 6 0.000005372 -0.000000736 0.000000699 12 6 0.000002727 0.000000621 0.000000597 13 6 0.000000331 0.000000716 0.000000280 14 6 -0.000000962 0.000002727 0.000000859 15 6 -0.000003316 0.000002948 0.000000472 16 6 -0.000000916 0.000002718 0.000000729 17 6 -0.000000316 0.000003275 0.000001145 18 6 -0.000001044 0.000001275 0.000000365 19 6 -0.000003116 -0.000005210 -0.000002494 20 6 -0.000001511 -0.000000390 -0.000000366 21 6 -0.000000920 -0.000000294 -0.000000256 22 6 -0.000001368 -0.000001929 -0.000000889 23 6 -0.000002448 -0.000003679 -0.000001684 24 6 -0.000003063 -0.000003776 -0.000001781 25 6 -0.000002593 -0.000002142 -0.000001156 26 6 0.000000232 0.000000855 0.000000282 27 6 -0.000000994 -0.000000462 -0.000000276 28 6 -0.000000801 -0.000000406 -0.000000306 29 6 0.000000129 0.000001186 0.000000453 30 6 0.000001303 0.000002600 0.000001166 31 6 0.000001456 0.000002343 0.000001133 32 1 0.000005604 -0.000005618 -0.000001096 33 1 0.000005848 0.000000798 0.000001175 34 1 -0.000001089 -0.000001010 -0.000000542 35 1 -0.000000015 0.000004073 0.000001461 36 1 -0.000000066 0.000003882 0.000001383 37 1 -0.000000079 0.000001025 0.000000348 38 1 -0.000000948 -0.000001826 -0.000000820 39 1 -0.000003916 -0.000005107 -0.000002438 40 1 -0.000003061 -0.000002217 -0.000001289 41 1 -0.000001793 -0.000001734 -0.000000910 42 1 0.000000140 0.000001268 0.000000446 43 1 0.000002261 0.000003806 0.000001699 44 1 0.000003477 0.000001961 0.000001288 45 1 0.000002596 0.000000037 0.000000402 46 1 -0.000004203 0.000001580 -0.000000090 47 1 -0.000004143 0.000004373 0.000000882 48 1 -0.000003443 0.000003130 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000002403 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 0.000000036 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 103 DE= -1.96D-11 DEPred=-5.24D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 Eigenvalues --- 0.00208 0.00237 0.00264 0.00299 0.00695 Eigenvalues --- 0.00895 0.01150 0.01415 0.01599 0.01696 Eigenvalues --- 0.01835 0.01896 0.01953 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02229 0.02241 0.02245 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02328 0.02370 0.02528 Eigenvalues --- 0.02643 0.02785 0.03717 0.03995 0.04697 Eigenvalues --- 0.04786 0.04999 0.05436 0.05467 0.05606 Eigenvalues --- 0.05702 0.05918 0.05990 0.06526 0.06950 Eigenvalues --- 0.07641 0.08193 0.08473 0.09597 0.12942 Eigenvalues --- 0.14916 0.15198 0.15897 0.15921 0.15984 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16028 Eigenvalues --- 0.16034 0.16083 0.16114 0.16805 0.17220 Eigenvalues --- 0.19243 0.19976 0.21349 0.22043 0.22079 Eigenvalues --- 0.22724 0.22907 0.23191 0.23820 0.24022 Eigenvalues --- 0.24518 0.24602 0.24751 0.24992 0.25024 Eigenvalues --- 0.25409 0.25644 0.25821 0.26615 0.27315 Eigenvalues --- 0.29637 0.29987 0.30594 0.31618 0.32690 Eigenvalues --- 0.33508 0.34331 0.34778 0.34977 0.35031 Eigenvalues --- 0.35090 0.35170 0.35382 0.35839 0.35942 Eigenvalues --- 0.35956 0.35994 0.36041 0.36064 0.36202 Eigenvalues --- 0.36390 0.36502 0.36668 0.37071 0.38386 Eigenvalues --- 0.39661 0.41364 0.41833 0.42460 0.42807 Eigenvalues --- 0.43139 0.43798 0.46157 0.46232 0.46705 Eigenvalues --- 0.47033 0.47319 0.47623 0.48040 0.48395 Eigenvalues --- 0.48840 0.49357 0.50545 0.52099 0.52906 Eigenvalues --- 0.53420 0.53730 0.54747 0.55650 0.60216 Eigenvalues --- 0.63628 0.67489 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.16585553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07675310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.430633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902066 8.102060 6.705073 2 9 0 -1.702571 11.028467 3.033270 3 9 0 2.318836 9.176361 -0.076736 4 8 0 1.178287 8.316406 4.488236 5 7 0 1.080205 11.285401 4.982139 6 7 0 2.363777 11.070282 5.335514 7 7 0 2.163355 13.021392 4.213837 8 7 0 -0.479514 7.325991 6.511639 9 7 0 3.574657 4.013459 12.030597 10 6 0 2.969189 12.138487 4.854040 11 6 0 0.981869 12.445089 4.312203 12 6 0 0.046737 10.313281 5.239721 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257053 8.317692 4.394703 15 6 0 -1.259685 7.087761 3.486265 16 6 0 -1.426513 7.894094 5.823189 17 6 0 -2.170218 7.374773 8.071372 18 6 0 -0.876677 7.028125 7.795302 19 6 0 2.819458 4.524351 11.314599 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207136 6.275965 10.079604 22 6 0 0.688119 5.664687 10.935349 23 6 0 1.889299 5.153224 10.433611 24 6 0 2.179049 5.260874 9.070837 25 6 0 1.273956 5.871879 8.223255 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175154 1.993052 28 6 0 1.315268 9.632002 0.691719 29 6 0 0.419271 10.535669 0.152275 30 6 0 -0.609694 11.000300 0.959590 31 6 0 -0.701807 10.541714 2.258276 32 1 0 4.029095 12.288377 4.976030 33 1 0 0.044320 12.819361 3.936162 34 1 0 0.998556 7.859073 5.327149 35 1 0 -2.084889 8.972553 4.124022 36 1 0 -2.727211 7.231667 8.980912 37 1 0 -1.123452 6.681997 10.483724 38 1 0 0.467955 5.586129 11.989916 39 1 0 3.106852 4.864853 8.684381 40 1 0 1.491712 5.950107 7.168673 41 1 0 1.938779 8.470466 2.379794 42 1 0 0.529070 10.867672 -0.869147 43 1 0 -1.335776 11.712369 0.596522 44 1 0 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6.241046 9.475706 4.993799 5.949927 18 C 2.538531 6.273897 8.763287 4.101125 5.465132 19 C 8.172122 11.460048 12.314801 7.979496 9.425330 20 C 3.975685 7.546537 9.492247 4.775285 6.240490 21 C 4.688788 8.629799 10.860206 6.111154 7.261945 22 C 6.060153 9.845222 11.672922 6.988358 8.196759 23 C 6.749431 10.108663 11.262216 6.771909 8.244803 24 C 6.283862 9.207841 9.951315 5.598039 7.363412 25 C 4.971695 7.898485 8.994511 4.464889 6.312574 26 C 5.203097 2.364142 3.615168 2.348882 2.871533 27 C 6.352063 3.613875 2.343239 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020335 4.603986 29 C 7.739050 3.611813 2.347022 4.929685 4.932192 30 C 6.831203 2.344210 3.602362 4.780324 4.372406 31 C 5.528748 1.356124 4.054720 3.668715 3.338872 32 H 8.279845 6.181722 6.175765 4.913410 3.114795 33 H 6.212969 2.659727 5.877774 4.676245 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358535 6.089392 3.348357 4.012911 36 H 2.442867 7.130219 10.549190 6.050926 6.849771 37 H 4.411151 8.645025 11.383958 6.626852 7.504323 38 H 6.754001 10.702885 12.724764 8.014624 9.053479 39 H 7.106636 9.646542 9.796287 5.765434 7.683576 40 H 4.914379 7.286614 7.974258 3.589199 5.780625 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892012 43 H 7.266498 2.557343 4.498979 5.744434 5.025227 44 H 3.697065 2.323004 6.408456 3.345426 2.051628 45 H 3.623210 3.890638 6.706701 2.570730 2.056935 46 H 4.224712 4.805285 5.410894 2.565155 5.211983 47 H 3.539177 4.577202 6.402252 3.902251 5.932043 48 H 4.648324 3.725416 4.679271 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685974 0.000000 9 N 9.802505 12.009844 7.607106 0.000000 10 C 1.318864 1.356005 6.148277 10.857515 0.000000 11 C 2.201574 1.318223 5.760063 11.721285 2.082555 12 C 2.439447 3.586973 3.289167 9.912112 3.467110 13 C 3.200928 4.418587 2.955139 9.963442 4.225023 14 C 4.644598 5.818652 2.463626 10.008932 5.715819 15 C 5.692949 6.888726 3.133419 10.287264 6.727853 16 C 4.969135 6.462689 1.301350 8.865830 6.186786 17 C 6.457463 8.095971 2.300788 7.744513 7.710882 18 C 5.734992 7.614981 1.376318 6.843998 7.039709 19 C 8.877292 11.092835 6.465356 1.159306 9.986806 20 C 6.213897 8.285746 2.455675 5.377983 7.509301 21 C 7.218135 9.248094 3.729225 4.819468 8.471406 22 C 7.961560 10.073537 4.867495 3.501175 9.170369 23 C 7.824788 10.033383 5.070903 2.586476 9.005091 24 C 6.909124 9.155127 4.228731 3.501991 8.106002 25 C 6.045673 8.245120 2.849338 4.821079 7.314082 26 C 3.629073 4.166224 4.411393 11.314360 4.264337 27 C 4.008873 4.540348 5.169764 11.529888 4.474947 28 C 4.973214 4.961102 6.512327 12.854689 5.132528 29 C 5.561734 5.071187 7.179928 13.913670 5.583700 30 C 5.291043 4.729137 6.659035 13.743796 5.410232 31 C 4.375681 4.264056 5.336796 12.506179 4.771152 32 H 2.094341 2.144582 6.878294 10.883367 1.077380 33 H 3.224491 2.146679 6.089713 12.471048 3.140215 34 H 3.489379 5.407935 1.967711 8.146242 4.735041 35 H 5.065453 5.869305 3.314983 10.914990 6.008309 36 H 7.344526 8.953410 3.340411 7.705257 8.576533 37 H 7.610643 9.502763 4.075149 5.620155 8.844000 38 H 8.828995 10.891507 5.825490 3.482319 10.005513 39 H 7.090446 9.349069 4.862102 3.484375 8.221692 40 H 5.507918 7.693194 2.492084 5.632723 6.770266 41 H 3.959287 4.911729 4.922409 10.755418 4.542909 42 H 6.473409 5.757268 8.248440 14.921770 6.350121 43 H 6.046240 5.200234 7.413644 14.632964 6.069660 44 H 3.282810 3.900795 3.764372 10.636320 4.106706 45 H 2.614775 4.194881 2.694347 8.932824 3.811811 46 H 5.622785 7.071650 2.925236 9.532064 6.709869 47 H 6.653375 7.842077 3.442711 10.484586 7.719397 48 H 5.883878 6.795909 4.133238 11.228428 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504107 1.499574 2.477745 17 C 7.055148 4.644133 4.772845 3.903955 4.683445 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730721 8.837637 8.883710 8.882136 9.192024 20 C 7.543903 5.242762 5.251221 4.913000 5.438431 21 C 8.528466 6.307840 6.508914 6.130993 6.725994 22 C 9.482943 7.379768 7.568372 7.321350 7.829938 23 C 9.563805 7.549683 7.587104 7.508781 7.869190 24 C 8.700045 6.689621 6.544530 6.558747 6.808073 25 C 7.654328 5.489407 5.290306 5.200559 5.507884 26 C 3.286688 2.527581 1.516864 2.516092 3.004560 27 C 4.015942 3.635035 2.525562 3.555352 3.568935 28 C 4.597011 4.770496 3.793368 4.696418 4.573077 29 C 4.611659 5.105913 4.334036 5.072247 5.081579 30 C 3.982524 4.384337 3.832071 4.406298 4.702609 31 C 3.267448 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824838 3.698118 4.708382 5.895258 34 H 4.697013 2.633768 1.919647 2.483456 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920473 5.584590 5.822673 4.937015 5.689068 37 H 8.702487 6.484993 6.814035 6.306308 7.010538 38 H 10.308090 8.251577 8.534815 8.253748 8.806346 39 H 9.005081 7.135500 6.874228 7.026173 7.143416 40 H 7.113659 4.984585 4.556735 4.566845 4.735459 41 H 4.521892 3.892939 2.721754 3.781077 3.655998 42 H 5.435040 6.152907 5.413376 6.115616 6.037961 43 H 4.440118 5.042627 4.676277 5.094724 5.453751 44 H 2.641375 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211858 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817112 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261829 6.736604 27 C 4.828744 7.189094 6.532474 10.539376 7.366112 28 C 6.072041 8.467762 7.876909 11.882604 8.742266 29 C 6.522584 8.911163 8.508714 12.903268 9.519751 30 C 5.828405 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560072 11.429127 7.715333 32 H 7.056278 8.494476 7.725615 10.095582 8.029955 33 H 5.475625 7.186632 7.019943 11.443334 8.012818 34 H 2.475528 4.219767 3.209167 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144141 41 H 4.849161 7.104820 6.271751 9.807047 6.924380 42 H 7.579831 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682421 8.600892 13.557683 9.809165 44 H 3.045362 4.662977 4.600186 9.537702 5.744847 45 H 2.630117 3.928222 3.453824 7.855874 4.313808 46 H 2.745224 4.783692 4.141550 8.473344 5.015224 47 H 2.699289 4.527019 4.395815 9.380722 5.560385 48 H 3.427760 5.713924 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054907 9.002526 7.889285 6.678361 27 C 8.708343 9.621397 9.373713 8.144679 7.051945 28 C 10.085291 11.002948 10.737478 9.490127 8.418092 29 C 10.820783 11.835262 11.697759 10.510045 9.360670 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128463 9.088322 7.828919 32 H 8.952163 9.515717 9.234410 8.341218 7.701085 33 H 8.978927 10.029578 10.217164 9.383639 8.255826 34 H 5.152257 6.030225 5.847307 4.707378 3.523098 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090328 8.710368 7.424909 6.429672 42 H 11.895416 12.901259 12.738033 11.530911 10.401182 43 H 10.988957 12.147508 12.255277 11.215606 9.954350 44 H 6.706754 7.877216 8.208368 7.448722 6.200824 45 H 5.307365 6.353995 6.568915 5.799418 4.633488 46 H 6.364353 7.339643 7.212880 6.060857 4.841184 47 H 6.750108 7.894855 8.043408 7.082276 5.781792 48 H 7.781493 8.868914 8.852958 7.736335 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146362 5.145828 5.725077 6.274666 6.269712 33 H 3.384824 4.294052 4.722391 4.435498 3.549183 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235092 8.257741 9.529636 9.937888 9.111974 37 H 8.324825 9.154266 10.513479 11.134165 10.469996 38 H 10.034890 10.648213 12.030640 12.830825 12.334613 39 H 8.106733 8.179951 9.477243 10.591416 10.541766 40 H 5.850902 6.104230 7.452410 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485750 5.324489 47 H 3.996329 4.612016 5.523566 5.913401 5.448329 48 H 2.664194 3.039432 3.796018 4.215344 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925694 4.152312 0.000000 34 H 4.416534 5.378307 5.239261 0.000000 35 H 2.802889 7.007239 4.400767 3.492132 0.000000 36 H 7.762249 9.341149 8.022045 5.255945 5.199293 37 H 9.095779 9.397602 9.049944 5.699008 6.827651 38 H 10.983214 10.334236 10.833377 7.059765 8.936285 39 H 9.382295 8.349318 9.756992 4.968026 8.038922 40 H 7.071519 7.170750 7.728565 2.697882 5.585442 41 H 3.358203 5.068166 4.992409 3.153526 4.414106 42 H 3.376697 6.959503 5.209134 6.904069 5.946090 43 H 2.129267 6.949368 3.779325 6.532674 4.528909 44 H 2.970167 5.152673 2.544663 3.532860 2.452073 45 H 4.131226 4.678887 3.707847 2.392763 3.254885 46 H 4.353082 7.437945 6.386791 2.556854 3.053972 47 H 4.501035 8.581262 6.690940 3.842503 2.509435 48 H 3.199724 7.599715 5.770381 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845878 10.140867 7.356131 5.430050 42 H 10.993069 12.212223 13.901581 11.573621 9.471836 43 H 9.607850 11.095337 13.061153 11.490818 9.186486 44 H 5.523330 6.715910 8.683770 7.987735 5.781755 45 H 4.825223 5.497316 7.203560 6.323015 4.276884 46 H 5.801271 6.804489 8.360297 6.285693 3.968392 47 H 5.430124 6.938926 8.819484 7.495905 5.128486 48 H 6.718466 8.073492 9.858026 7.989860 5.623900 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373231 6.437559 6.188003 4.651099 4.329901 47 H 4.721968 6.817001 6.074846 4.767972 4.905319 48 H 3.316997 5.104604 4.705759 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769485526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371013484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000022 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2862. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2531 2462. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000004737 0.000001727 2 9 0.000002498 0.000003825 0.000001794 3 9 -0.000002073 -0.000001714 -0.000000924 4 8 -0.000000836 -0.000001118 -0.000000546 5 7 0.000003956 -0.000001038 0.000000253 6 7 0.000004191 -0.000003205 -0.000000465 7 7 0.000006291 -0.000002677 0.000000292 8 7 -0.000001297 0.000000991 0.000000288 9 7 -0.000003374 -0.000006642 -0.000002910 10 6 0.000005151 -0.000003847 -0.000000707 11 6 0.000005597 -0.000000456 0.000000477 12 6 0.000002528 0.000000307 0.000000596 13 6 0.000000301 0.000000676 0.000000390 14 6 -0.000000884 0.000002715 0.000000789 15 6 -0.000003314 0.000003002 0.000000598 16 6 -0.000000637 0.000002562 0.000000925 17 6 -0.000000346 0.000003208 0.000001066 18 6 -0.000001003 0.000001358 0.000000141 19 6 -0.000003044 -0.000005284 -0.000002438 20 6 -0.000001532 -0.000000392 -0.000000385 21 6 -0.000000946 -0.000000324 -0.000000258 22 6 -0.000001319 -0.000001946 -0.000000951 23 6 -0.000002455 -0.000003652 -0.000001663 24 6 -0.000003095 -0.000003758 -0.000001740 25 6 -0.000002570 -0.000002148 -0.000001174 26 6 0.000000281 0.000000867 0.000000477 27 6 -0.000000725 -0.000000610 -0.000000513 28 6 -0.000001053 -0.000000272 -0.000000243 29 6 0.000000253 0.000001152 0.000000485 30 6 0.000001475 0.000002561 0.000000994 31 6 0.000001197 0.000002555 0.000000984 32 1 0.000005547 -0.000005648 -0.000001146 33 1 0.000005791 0.000000829 0.000001267 34 1 -0.000001146 -0.000000979 -0.000000525 35 1 -0.000000092 0.000004144 0.000001432 36 1 -0.000000048 0.000003901 0.000001368 37 1 -0.000000092 0.000001021 0.000000356 38 1 -0.000000958 -0.000001823 -0.000000804 39 1 -0.000003908 -0.000005082 -0.000002443 40 1 -0.000003050 -0.000002211 -0.000001268 41 1 -0.000001802 -0.000001735 -0.000000890 42 1 0.000000123 0.000001255 0.000000524 43 1 0.000002265 0.000003795 0.000001747 44 1 0.000003384 0.000002035 0.000001221 45 1 0.000002626 0.000000001 0.000000473 46 1 -0.000004175 0.000001586 -0.000000105 47 1 -0.000004153 0.000004339 0.000000904 48 1 -0.000003443 0.000003134 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000060 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 104 DE= 7.96D-11 DEPred=-9.43D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 Eigenvalues --- 0.00157 0.00268 0.00279 0.00318 0.00707 Eigenvalues --- 0.00880 0.01154 0.01411 0.01582 0.01696 Eigenvalues --- 0.01837 0.01891 0.01947 0.02105 0.02126 Eigenvalues --- 0.02184 0.02193 0.02228 0.02240 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02329 0.02347 0.02517 Eigenvalues --- 0.02625 0.02796 0.03712 0.04033 0.04700 Eigenvalues --- 0.04808 0.04978 0.05428 0.05471 0.05607 Eigenvalues --- 0.05702 0.05920 0.06005 0.06528 0.06940 Eigenvalues --- 0.07631 0.08137 0.08500 0.09613 0.12894 Eigenvalues --- 0.14925 0.15259 0.15897 0.15924 0.15985 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16026 Eigenvalues --- 0.16035 0.16085 0.16115 0.16825 0.17225 Eigenvalues --- 0.19256 0.19882 0.21482 0.22041 0.22095 Eigenvalues --- 0.22704 0.22921 0.23205 0.23834 0.23998 Eigenvalues --- 0.24506 0.24601 0.24748 0.24993 0.25024 Eigenvalues --- 0.25419 0.25640 0.25810 0.26573 0.27332 Eigenvalues --- 0.29650 0.30005 0.30597 0.31656 0.32772 Eigenvalues --- 0.33531 0.34501 0.34796 0.34983 0.35038 Eigenvalues --- 0.35096 0.35173 0.35417 0.35838 0.35947 Eigenvalues --- 0.35958 0.35994 0.36040 0.36065 0.36207 Eigenvalues --- 0.36392 0.36501 0.36678 0.37114 0.38537 Eigenvalues --- 0.39531 0.41387 0.41981 0.42471 0.42807 Eigenvalues --- 0.43148 0.43846 0.46148 0.46214 0.46703 Eigenvalues --- 0.47020 0.47320 0.47626 0.48031 0.48392 Eigenvalues --- 0.48840 0.49434 0.50585 0.52163 0.52954 Eigenvalues --- 0.53383 0.53735 0.54762 0.55650 0.60258 Eigenvalues --- 0.63645 0.67867 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.29510143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57405258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54848 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00180 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.950026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902095 8.101989 6.705044 2 9 0 -1.702543 11.028499 3.033310 3 9 0 2.318798 9.176362 -0.076764 4 8 0 1.178278 8.316359 4.488205 5 7 0 1.080243 11.285366 4.982132 6 7 0 2.363831 11.070215 5.335430 7 7 0 2.163377 13.021372 4.213842 8 7 0 -0.479516 7.325994 6.511640 9 7 0 3.574673 4.013566 12.030651 10 6 0 2.969232 12.138430 4.853966 11 6 0 0.981888 12.445081 4.312245 12 6 0 0.046775 10.313249 5.239729 13 6 0 0.063707 9.133597 4.237814 14 6 0 -1.257060 8.317692 4.394700 15 6 0 -1.259721 7.087771 3.486249 16 6 0 -1.426519 7.894080 5.823183 17 6 0 -2.170248 7.374704 8.071345 18 6 0 -0.876692 7.028099 7.795292 19 6 0 2.819469 4.524433 11.314641 20 6 0 0.069468 6.386034 8.712875 21 6 0 -0.207183 6.275911 10.079594 22 6 0 0.688079 5.664661 10.935351 23 6 0 1.889303 5.153275 10.433639 24 6 0 2.179088 5.260974 9.070877 25 6 0 1.273988 5.871952 8.223282 26 6 0 0.190968 9.630617 2.810351 27 6 0 1.220298 9.175143 1.993034 28 6 0 1.315246 9.632012 0.691708 29 6 0 0.419264 10.535707 0.152288 30 6 0 -0.609684 11.000346 0.959620 31 6 0 -0.701795 10.541739 2.258299 32 1 0 4.029146 12.288300 4.975903 33 1 0 0.044324 12.819386 3.936274 34 1 0 0.998554 7.859038 5.327126 35 1 0 -2.084889 8.972570 4.124033 36 1 0 -2.727251 7.231574 8.980874 37 1 0 -1.123533 6.681882 10.483696 38 1 0 0.467886 5.586065 11.989910 39 1 0 3.106926 4.865014 8.684440 40 1 0 1.491776 5.950218 7.168709 41 1 0 1.938750 8.470435 2.379758 42 1 0 0.529061 10.867725 -0.869130 43 1 0 -1.335755 11.712436 0.596570 44 1 0 -0.907744 10.831013 5.207168 45 1 0 0.197818 9.919817 6.242131 46 1 0 -0.407953 6.452242 3.720821 47 1 0 -2.174159 6.514494 3.626849 48 1 0 -1.195232 7.385575 2.441251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846134 0.000000 3 F 8.625829 5.410560 0.000000 4 O 4.648632 4.215631 4.783235 0.000000 5 N 5.381573 3.407019 5.619105 3.011407 0.000000 6 N 6.198080 4.672996 5.734157 3.115614 1.348595 7 N 7.487685 4.506721 5.763468 4.814857 2.185673 8 N 2.551169 5.225238 7.393342 2.797033 4.522042 9 N 9.328763 12.570220 13.221996 9.008065 10.429903 10 C 7.361510 5.135388 5.788697 4.236688 2.076638 11 C 6.298671 3.293713 5.633405 4.137133 1.342893 12 C 3.966441 2.905164 5.892343 2.415089 1.442021 13 C 3.993422 2.856768 4.868558 1.404578 2.493484 14 C 2.844355 3.065993 5.789480 2.437133 3.822976 15 C 3.753222 3.991313 5.464712 2.908123 5.033179 16 C 1.731540 4.205254 7.105000 2.957271 4.300237 17 C 1.712110 6.241055 9.475716 4.993820 5.949975 18 C 2.538531 6.273890 8.763302 4.101139 5.465142 19 C 8.172123 11.460013 12.314838 7.979502 9.425274 20 C 3.975686 7.546520 9.492269 4.775296 6.240478 21 C 4.688785 8.629792 10.860240 6.111183 7.261971 22 C 6.060150 9.845206 11.672959 6.988383 8.196764 23 C 6.749432 10.108633 11.262250 6.771916 8.244758 24 C 6.283865 9.207802 9.951338 5.598025 7.363327 25 C 4.971699 7.898451 8.994527 4.464873 6.312499 26 C 5.203112 2.364142 3.615168 2.348882 2.871521 27 C 6.352072 3.613876 2.343239 2.639157 3.661606 28 C 7.502476 4.066980 1.343608 4.020335 4.603970 29 C 7.739059 3.611814 2.347022 4.929684 4.932168 30 C 6.831216 2.344211 3.602362 4.780324 4.372378 31 C 5.528765 1.356124 4.054720 3.668715 3.338848 32 H 8.279930 6.181668 6.175670 4.913412 3.114795 33 H 6.212995 2.659730 5.877867 4.676294 2.126068 34 H 4.144002 4.754261 5.716678 0.972230 3.444621 35 H 2.843828 2.358540 6.089391 3.348356 4.012906 36 H 2.442866 7.130230 10.549200 6.050950 6.849831 37 H 4.411145 8.645032 11.383997 6.626897 7.504392 38 H 6.753996 10.702875 12.724808 8.014658 9.053506 39 H 7.106641 9.646492 9.796304 5.765402 7.683453 40 H 4.914388 7.286572 7.974262 3.589151 5.780509 41 H 6.502126 4.497759 2.584041 2.246688 3.928514 42 H 8.763004 4.498326 2.586834 5.969253 5.891985 43 H 7.266512 2.557343 4.498979 5.744434 5.025195 44 H 3.697112 2.323008 6.408462 3.345427 2.051626 45 H 3.623292 3.890640 6.706692 2.570727 2.056939 46 H 4.224689 4.805284 5.410883 2.565139 5.211978 47 H 3.539113 4.577221 6.402261 3.902241 5.932043 48 H 4.648286 3.725425 4.679287 3.269545 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846368 6.685962 0.000000 9 N 9.802470 12.009781 7.607109 0.000000 10 C 1.318864 1.356005 6.148275 10.857476 0.000000 11 C 2.201575 1.318223 5.760042 11.721210 2.082555 12 C 2.439448 3.586974 3.289138 9.912048 3.467111 13 C 3.200909 4.418596 2.955132 9.963428 4.225014 14 C 4.644589 5.818652 2.463630 10.008941 5.715813 15 C 5.692931 6.888731 3.133443 10.287318 6.727842 16 C 4.969154 6.462697 1.301349 8.865832 6.186802 17 C 6.457547 8.096018 2.300788 7.744513 7.710958 18 C 5.735034 7.614993 1.376318 6.843999 7.039745 19 C 8.877265 11.092781 6.465359 1.159305 9.986777 20 C 6.213919 8.285739 2.455676 5.377983 7.509319 21 C 7.218210 9.248127 3.729227 4.819467 8.471477 22 C 7.961613 10.073550 4.867497 3.501174 9.170420 23 C 7.824774 10.033342 5.070906 2.586476 9.005076 24 C 6.909050 9.155043 4.228733 3.501992 8.105928 25 C 6.045609 8.245049 2.849339 4.821080 7.314021 26 C 3.629022 4.166222 4.411392 11.314356 4.264299 27 C 4.008812 4.540359 5.169770 11.529905 4.474904 28 C 4.973139 4.961100 6.512335 12.854710 5.132465 29 C 5.561655 5.071162 7.179933 13.913679 5.583622 30 C 5.290972 4.729099 6.659034 13.743786 5.410158 31 C 4.375625 4.264029 5.336791 12.506162 4.771096 32 H 2.094341 2.144581 6.878300 10.883347 1.077380 33 H 3.224492 2.146678 6.089686 12.470957 3.140214 34 H 3.489371 5.407949 1.967715 8.146244 4.735045 35 H 5.065443 5.869295 3.314982 10.914989 6.008296 36 H 7.344627 8.953469 3.340410 7.705255 8.576627 37 H 7.610770 9.502841 4.075152 5.620153 8.844122 38 H 8.829078 10.891544 5.825493 3.482318 10.005595 39 H 7.090316 9.348942 4.862103 3.484376 8.221562 40 H 5.507791 7.693082 2.492086 5.632723 6.770147 41 H 3.959236 4.911757 4.922420 10.755448 4.542883 42 H 6.473326 5.757237 8.248445 14.921782 6.350035 43 H 6.046170 5.200182 7.413641 14.632946 6.069580 44 H 3.282815 3.900789 3.764330 10.636238 4.106707 45 H 2.614792 4.194881 2.694315 8.932744 3.811822 46 H 5.622759 7.071653 2.925276 9.532142 6.709853 47 H 6.653360 7.842081 3.442727 10.484636 7.719388 48 H 5.883857 6.795921 4.133263 11.228492 6.764139 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437226 1.547804 0.000000 14 C 4.696278 2.529092 1.560365 0.000000 15 C 5.865820 3.896836 2.549846 1.529051 0.000000 16 C 5.366094 2.891953 2.504110 1.499575 2.477744 17 C 7.055176 4.644167 4.772862 3.903954 4.683428 18 C 6.702956 4.263320 4.239471 3.656741 4.326445 19 C 10.730653 8.837577 8.883698 8.882144 9.192073 20 C 7.543878 5.242735 5.251219 4.913004 5.438455 21 C 8.528473 6.307843 6.508927 6.130997 6.726006 22 C 9.482930 7.379753 7.568379 7.321356 7.829961 23 C 9.563749 7.549631 7.587094 7.508789 7.869234 24 C 8.699957 6.689539 6.544504 6.558755 6.808132 25 C 7.654251 5.489331 5.290280 5.200566 5.507938 26 C 3.286708 2.527579 1.516864 2.516092 3.004563 27 C 4.015977 3.635033 2.525562 3.555352 3.568936 28 C 4.597040 4.770493 3.793368 4.696419 4.573082 29 C 4.611670 5.105908 4.334036 5.072250 5.081590 30 C 3.982519 4.384333 3.832071 4.406303 4.702621 31 C 3.267445 3.082449 2.547026 3.133515 3.707969 32 H 3.122628 4.453057 5.120707 6.636830 7.565493 33 H 1.077257 2.824841 3.698154 4.708397 5.895292 34 H 4.697025 2.633756 1.919645 2.483461 3.013882 35 H 4.636688 2.754303 2.157624 1.089691 2.154098 36 H 7.920509 5.584631 5.822693 4.937014 5.689045 37 H 8.702531 6.485031 6.814065 6.306312 7.010532 38 H 10.308095 8.251578 8.534831 8.253753 8.806362 39 H 9.004959 7.135392 6.874188 7.026181 7.143489 40 H 7.113552 4.984479 4.556690 4.566854 4.735533 41 H 4.521936 3.892938 2.721754 3.781076 3.655995 42 H 5.435048 6.152902 5.413375 6.115620 6.037973 43 H 4.440099 5.042622 4.676277 5.094730 5.453765 44 H 2.641365 1.086392 2.182793 2.664377 4.134889 45 H 3.273558 1.087388 2.157177 2.845431 4.211863 46 H 6.180255 4.173875 2.771174 2.157545 1.088315 47 H 6.752944 4.686626 3.498717 2.163836 1.088399 48 H 5.817135 4.236193 2.805021 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714052 3.015632 2.496410 3.708590 1.398779 22 C 5.964571 4.392814 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835229 6.192135 5.723865 10.261826 6.736606 27 C 4.828747 7.189106 6.532485 10.539393 7.366125 28 C 6.072044 8.467771 7.876919 11.882624 8.742280 29 C 6.522589 8.911172 8.508721 12.903276 9.519759 30 C 5.828409 8.133712 7.910528 12.685543 9.047988 31 C 4.499302 6.780706 6.560072 11.429112 7.715328 32 H 7.056298 8.494568 7.725666 10.095571 8.029991 33 H 5.475623 7.186634 7.019921 11.443250 8.012775 34 H 2.475537 4.219790 3.209183 7.091238 3.807393 35 H 2.117475 4.259312 4.326529 9.774635 5.691124 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719384 2.721821 4.570812 2.155594 38 H 6.851586 5.051152 4.634887 2.667019 3.396711 39 H 6.157447 5.875627 4.619386 2.667693 3.397125 40 H 3.755727 4.031666 2.676579 4.580872 2.144142 41 H 4.849165 7.104834 6.271767 9.807076 6.924400 42 H 7.579835 9.970935 9.580766 13.925789 10.588276 43 H 6.473450 8.682428 8.600892 13.557666 9.809159 44 H 3.045353 4.662992 4.600163 9.537625 5.744803 45 H 2.630133 3.928277 3.453825 7.855799 4.313776 46 H 2.745232 4.783689 4.141575 8.473418 5.015269 47 H 2.699279 4.526977 4.395808 9.380768 5.560398 48 H 3.427759 5.713907 5.375408 10.150911 6.475478 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015888 9.054919 9.002524 7.889270 6.678347 27 C 8.708369 9.621423 9.373729 8.144683 7.051946 28 C 10.085316 11.002974 10.737497 9.490135 8.418097 29 C 10.820800 11.835279 11.697768 10.510044 9.360669 30 C 10.278921 11.387227 11.410092 10.320374 9.088973 31 C 8.922701 10.050318 10.128451 9.088300 7.828899 32 H 8.952260 9.515795 9.234413 8.341153 7.701032 33 H 8.978903 10.029536 10.217091 9.383547 8.255747 34 H 5.152286 6.030247 5.847312 4.707363 3.523081 35 H 6.801945 8.063850 8.378087 7.511905 6.140011 36 H 2.910536 4.235525 5.267107 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289056 9.090365 8.710396 7.424923 6.429681 42 H 11.895434 12.901277 12.738044 11.530914 10.401183 43 H 10.988959 12.147505 12.255264 11.215585 9.954333 44 H 6.706733 7.877178 8.208299 7.448632 6.200741 45 H 5.307371 6.353977 6.568849 5.799314 4.633391 46 H 6.364385 7.339688 7.212948 6.060941 4.841262 47 H 6.750099 7.894861 8.043446 7.082338 5.781849 48 H 7.781508 8.868943 8.853009 7.736401 6.466837 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373266 2.711138 2.385811 1.380352 32 H 5.146310 5.145764 5.724985 6.274560 6.269618 33 H 3.384886 4.294135 4.722478 4.435574 3.549239 34 H 3.181955 3.591304 4.973010 5.854834 5.615100 35 H 2.708932 3.937823 4.876129 4.948630 4.037525 36 H 7.235106 8.257754 9.529647 9.937897 9.111984 37 H 8.324852 9.154301 10.513512 11.134190 10.470014 38 H 10.034908 10.648245 12.030673 12.830847 12.334622 39 H 8.106707 8.179944 9.477244 10.591407 10.541742 40 H 5.850873 6.104216 7.452403 8.450276 8.274824 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896578 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897042 4.195369 5.173845 5.234499 4.261359 45 H 3.443951 4.433377 5.669099 6.124913 5.452021 46 H 3.360018 3.612566 4.717613 5.485745 5.324488 47 H 3.996337 4.612021 5.523578 5.913423 5.448353 48 H 2.664206 3.039446 3.796035 4.215363 3.950274 31 32 33 34 35 31 C 0.000000 32 H 5.728670 0.000000 33 H 2.925743 4.152311 0.000000 34 H 4.416534 5.378309 5.239282 0.000000 35 H 2.802892 7.007223 4.400772 3.492135 0.000000 36 H 7.762260 9.341262 8.022049 5.255969 5.199289 37 H 9.095796 9.397755 9.049949 5.699050 6.827647 38 H 10.983220 10.334352 10.833346 7.059796 8.936280 39 H 9.382263 8.349186 9.756876 4.967994 8.038922 40 H 7.071488 7.170630 7.728468 2.697831 5.585445 41 H 3.358204 5.068118 4.992491 3.153530 4.414103 42 H 3.376697 6.959385 5.209208 6.904071 5.946093 43 H 2.129267 6.949269 3.779362 6.532674 4.528914 44 H 2.970173 5.152675 2.544648 3.532846 2.452073 45 H 4.131224 4.678902 3.707835 2.392744 3.254899 46 H 4.353079 7.437920 6.386821 2.556864 3.053972 47 H 4.501053 8.581246 6.690969 3.842505 2.509442 48 H 3.199737 7.599691 5.770432 3.655836 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265512 0.000000 38 H 4.687312 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178086 8.845921 10.140911 7.356134 5.430040 42 H 10.993077 12.212248 13.901604 11.573617 9.471829 43 H 9.607858 11.095348 13.061154 11.490789 9.186462 44 H 5.523353 6.715921 8.683745 7.987624 5.781652 45 H 4.825287 5.497368 7.203562 6.322880 4.276750 46 H 5.801264 6.804504 8.360335 6.285792 3.968492 47 H 5.430074 6.938889 8.819477 7.495990 5.128572 48 H 6.718442 8.073490 9.858047 7.989943 5.623977 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655009 6.243969 4.713567 0.000000 45 H 4.477665 7.181802 6.118635 1.767398 0.000000 46 H 3.373214 6.437556 6.188004 4.651091 4.329900 47 H 4.721966 6.817026 6.074875 4.767971 4.905323 48 H 3.317009 5.104623 4.705775 4.427639 4.775946 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703999 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771085014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372612961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000033 -0.000027 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2230 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3179 2635. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 0.000004745 0.000001665 2 9 0.000002591 0.000003653 0.000001684 3 9 -0.000002158 -0.000001656 -0.000000848 4 8 -0.000001067 -0.000000774 -0.000000392 5 7 0.000004075 -0.000001394 0.000000285 6 7 0.000003558 -0.000003041 -0.000000524 7 7 0.000006239 -0.000002529 -0.000000308 8 7 -0.000001052 0.000000973 0.000000044 9 7 -0.000003224 -0.000006768 -0.000002814 10 6 0.000005401 -0.000004020 -0.000000436 11 6 0.000005517 -0.000000474 0.000001090 12 6 0.000002789 0.000000818 0.000000535 13 6 0.000000578 0.000000642 0.000000258 14 6 -0.000001079 0.000002714 0.000000943 15 6 -0.000003261 0.000002930 0.000000296 16 6 -0.000001247 0.000002794 0.000000564 17 6 -0.000000297 0.000003297 0.000001272 18 6 -0.000001123 0.000001268 0.000000355 19 6 -0.000003296 -0.000005117 -0.000002597 20 6 -0.000001495 -0.000000366 -0.000000355 21 6 -0.000000912 -0.000000284 -0.000000182 22 6 -0.000001321 -0.000001920 -0.000000824 23 6 -0.000002399 -0.000003738 -0.000001657 24 6 -0.000003061 -0.000003802 -0.000001771 25 6 -0.000002532 -0.000002133 -0.000001181 26 6 0.000000021 0.000000846 0.000000124 27 6 -0.000001143 -0.000000321 -0.000000161 28 6 -0.000000495 -0.000000510 -0.000000474 29 6 -0.000000079 0.000001196 0.000000495 30 6 0.000001231 0.000002597 0.000001267 31 6 0.000001730 0.000002240 0.000001200 32 1 0.000005603 -0.000005614 -0.000001037 33 1 0.000005838 0.000000639 0.000001057 34 1 -0.000001072 -0.000001066 -0.000000518 35 1 0.000000051 0.000004035 0.000001480 36 1 -0.000000109 0.000003861 0.000001389 37 1 -0.000000080 0.000001047 0.000000343 38 1 -0.000000947 -0.000001817 -0.000000855 39 1 -0.000003946 -0.000005132 -0.000002447 40 1 -0.000003104 -0.000002231 -0.000001295 41 1 -0.000001789 -0.000001769 -0.000000915 42 1 0.000000151 0.000001277 0.000000395 43 1 0.000002273 0.000003805 0.000001675 44 1 0.000003508 0.000001848 0.000001360 45 1 0.000002629 0.000000116 0.000000373 46 1 -0.000004243 0.000001555 -0.000000027 47 1 -0.000004153 0.000004428 0.000000829 48 1 -0.000003436 0.000003153 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000105 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 105 DE= 5.59D-11 DEPred=-3.95D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00207 0.00248 0.00256 0.00280 0.00696 Eigenvalues --- 0.00914 0.01156 0.01426 0.01595 0.01694 Eigenvalues --- 0.01841 0.01904 0.01960 0.02108 0.02126 Eigenvalues --- 0.02184 0.02193 0.02229 0.02243 0.02247 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02329 0.02370 0.02520 Eigenvalues --- 0.02649 0.02785 0.03719 0.04004 0.04700 Eigenvalues --- 0.04788 0.05010 0.05421 0.05490 0.05609 Eigenvalues --- 0.05701 0.05946 0.05986 0.06537 0.07004 Eigenvalues --- 0.07638 0.08223 0.08491 0.09609 0.12986 Eigenvalues --- 0.14992 0.15162 0.15903 0.15915 0.15983 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16027 Eigenvalues --- 0.16032 0.16084 0.16119 0.16804 0.17270 Eigenvalues --- 0.19234 0.19958 0.21565 0.22045 0.22140 Eigenvalues --- 0.22735 0.22977 0.23272 0.23850 0.24003 Eigenvalues --- 0.24529 0.24590 0.24757 0.24995 0.25022 Eigenvalues --- 0.25422 0.25705 0.25811 0.26618 0.27319 Eigenvalues --- 0.29595 0.30013 0.30590 0.31655 0.32752 Eigenvalues --- 0.33537 0.34530 0.34963 0.34992 0.35054 Eigenvalues --- 0.35112 0.35196 0.35403 0.35843 0.35944 Eigenvalues --- 0.35958 0.35994 0.36041 0.36068 0.36197 Eigenvalues --- 0.36390 0.36499 0.36676 0.37119 0.38911 Eigenvalues --- 0.39615 0.41343 0.41834 0.42482 0.42834 Eigenvalues --- 0.43134 0.43845 0.46167 0.46222 0.46865 Eigenvalues --- 0.47149 0.47331 0.47619 0.48067 0.48400 Eigenvalues --- 0.48840 0.49339 0.50648 0.52316 0.53088 Eigenvalues --- 0.53323 0.53736 0.54815 0.55627 0.60321 Eigenvalues --- 0.63643 0.68540 1.29098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.99502886D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39369 0.60631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54848 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94866 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87868 A17 1.88498 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 -0.00000 0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15020 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 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0.00002 -0.85903 D7 -2.94174 0.00000 0.00002 0.00000 0.00002 -2.94173 D8 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 -0.00000 0.00000 0.00000 0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13762 -0.00000 -0.00000 -0.00000 -0.00001 -3.13763 D12 -3.07224 0.00000 -0.00000 0.00000 -0.00000 -3.07224 D13 0.08154 -0.00000 -0.00001 -0.00000 -0.00001 0.08153 D14 -1.35372 -0.00000 -0.00002 0.00000 -0.00002 -1.35374 D15 2.79103 -0.00000 -0.00003 0.00000 -0.00002 2.79100 D16 0.74366 -0.00000 -0.00003 0.00000 -0.00002 0.74364 D17 1.70191 -0.00000 -0.00002 0.00000 -0.00002 1.70189 D18 -0.43653 -0.00000 -0.00002 0.00000 -0.00002 -0.43655 D19 -2.48390 -0.00000 -0.00002 0.00000 -0.00002 -2.48392 D20 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 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 0.000040 0.000004 NO Predicted change in Energy=-6.015832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902075 8.102038 6.705063 2 9 0 -1.702559 11.028479 3.033286 3 9 0 2.318823 9.176361 -0.076746 4 8 0 1.178284 8.316387 4.488225 5 7 0 1.080218 11.285389 4.982135 6 7 0 2.363798 11.070259 5.335474 7 7 0 2.163356 13.021390 4.213837 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574661 4.013494 12.030617 10 6 0 2.969202 12.138470 4.854004 11 6 0 0.981870 12.445089 4.312221 12 6 0 0.046753 10.313268 5.239724 13 6 0 0.063706 9.133609 4.237819 14 6 0 -1.257055 8.317691 4.394702 15 6 0 -1.259697 7.087764 3.486259 16 6 0 -1.426514 7.894089 5.823187 17 6 0 -2.170228 7.374751 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819460 4.524378 11.314615 20 6 0 0.069474 6.386036 8.712875 21 6 0 -0.207154 6.275945 10.079601 22 6 0 0.688103 5.664676 10.935350 23 6 0 1.889299 5.153240 10.433621 24 6 0 2.179062 5.260909 9.070853 25 6 0 1.273967 5.871905 8.223266 26 6 0 0.190971 9.630617 2.810352 27 6 0 1.220311 9.175149 1.993046 28 6 0 1.315262 9.632006 0.691715 29 6 0 0.419270 10.535683 0.152280 30 6 0 -0.609688 11.000317 0.959602 31 6 0 -0.701801 10.541723 2.258285 32 1 0 4.029111 12.288354 4.975970 33 1 0 0.044314 12.819372 3.936211 34 1 0 0.998555 7.859058 5.327140 35 1 0 -2.084888 8.972559 4.124025 36 1 0 -2.727224 7.231638 8.980899 37 1 0 -1.123482 6.681955 10.483714 38 1 0 0.467929 5.586104 11.989915 39 1 0 3.106878 4.864909 8.684403 40 1 0 1.491735 5.950147 7.168687 41 1 0 1.938770 8.470454 2.379780 42 1 0 0.529068 10.867691 -0.869140 43 1 0 -1.335767 11.712394 0.596541 44 1 0 -0.907770 10.831024 5.207149 45 1 0 0.197787 9.919844 6.242132 46 1 0 -0.407933 6.452237 3.720851 47 1 0 -2.174137 6.514488 3.626845 48 1 0 -1.195188 7.385562 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783236 0.000000 5 N 5.381530 3.407031 5.619112 3.011401 0.000000 6 N 6.198027 4.673016 5.734196 3.115620 1.348595 7 N 7.487645 4.506739 5.763465 4.814842 2.185673 8 N 2.551168 5.225246 7.393335 2.797033 4.522055 9 N 9.328763 12.570243 13.221972 9.008062 10.429947 10 C 7.361461 5.135411 5.788729 4.236685 2.076638 11 C 6.298636 3.293724 5.633388 4.137117 1.342893 12 C 3.966402 2.905166 5.892344 2.415088 1.442020 13 C 3.993406 2.856768 4.868558 1.404578 2.493484 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753247 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205253 7.104997 2.957269 4.300232 17 C 1.712111 6.241047 9.475710 4.993806 5.949943 18 C 2.538531 6.273893 8.763293 4.101130 5.465136 19 C 8.172122 11.460034 12.314816 7.979498 9.425313 20 C 3.975685 7.546529 9.492256 4.775289 6.240487 21 C 4.688787 8.629796 10.860219 6.111164 7.261957 22 C 6.060152 9.845215 11.672936 6.988367 8.196764 23 C 6.749431 10.108652 11.262230 6.771911 8.244790 24 C 6.283863 9.207826 9.951325 5.598034 7.363384 25 C 4.971696 7.898472 8.994518 4.464883 6.312549 26 C 5.203101 2.364142 3.615168 2.348882 2.871527 27 C 6.352066 3.613875 2.343239 2.639158 3.661610 28 C 7.502472 4.066980 1.343607 4.020336 4.603979 29 C 7.739052 3.611814 2.347022 4.929685 4.932181 30 C 6.831207 2.344210 3.602362 4.780325 4.372393 31 C 5.528753 1.356124 4.054720 3.668715 3.338860 32 H 8.279876 6.181695 6.175721 4.913413 3.114795 33 H 6.212970 2.659725 5.877819 4.676268 2.126067 34 H 4.143987 4.754263 5.716676 0.972230 3.444625 35 H 2.843829 2.358536 6.089391 3.348357 4.012908 36 H 2.442867 7.130221 10.549194 6.050934 6.849791 37 H 4.411149 8.645026 11.383973 6.626869 7.504350 38 H 6.753999 10.702881 12.724781 8.014637 9.053492 39 H 7.106638 9.646523 9.796294 5.765422 7.683534 40 H 4.914382 7.286598 7.974260 3.589181 5.780585 41 H 6.502122 4.497759 2.584041 2.246689 3.928514 42 H 8.762998 4.498326 2.586834 5.969254 5.891999 43 H 7.266501 2.557343 4.498978 5.744434 5.025211 44 H 3.697076 2.323006 6.408460 3.345426 2.051627 45 H 3.623240 3.890640 6.706697 2.570727 2.056937 46 H 4.224702 4.805287 5.410896 2.565152 5.211985 47 H 3.539157 4.577205 6.402254 3.902249 5.932043 48 H 4.648313 3.725421 4.679273 3.269537 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685973 0.000000 9 N 9.802502 12.009829 7.607107 0.000000 10 C 1.318864 1.356005 6.148281 10.857512 0.000000 11 C 2.201574 1.318223 5.760057 11.721262 2.082555 12 C 2.439448 3.586974 3.289156 9.912088 3.467111 13 C 3.200920 4.418591 2.955136 9.963436 4.225019 14 C 4.644595 5.818651 2.463628 10.008935 5.715817 15 C 5.692941 6.888728 3.133427 10.287283 6.727848 16 C 4.969144 6.462692 1.301350 8.865830 6.186793 17 C 6.457497 8.095986 2.300788 7.744513 7.710912 18 C 5.735012 7.614987 1.376318 6.843998 7.039726 19 C 8.877292 11.092823 6.465357 1.159306 9.986806 20 C 6.213912 8.285747 2.455675 5.377983 7.509314 21 C 7.218170 9.248109 3.729226 4.819467 8.471440 22 C 7.961589 10.073547 4.867496 3.501174 9.170397 23 C 7.824792 10.033374 5.070904 2.586476 9.005096 24 C 6.909105 9.155103 4.228731 3.501991 8.105984 25 C 6.045656 8.245099 2.849338 4.821079 7.314067 26 C 3.629048 4.166223 4.411393 11.314358 4.264318 27 C 4.008844 4.540354 5.169766 11.529895 4.474927 28 C 4.973178 4.961102 6.512330 12.854697 5.132498 29 C 5.561696 5.071176 7.179930 13.913674 5.583663 30 C 5.291008 4.729118 6.659034 13.743792 5.410196 31 C 4.375653 4.264042 5.336794 12.506172 4.771124 32 H 2.094341 2.144582 6.878302 10.883375 1.077380 33 H 3.224491 2.146678 6.089702 12.471016 3.140214 34 H 3.489380 5.407945 1.967712 8.146243 4.735047 35 H 5.065448 5.869299 3.314983 10.914990 6.008301 36 H 7.344566 8.953429 3.340411 7.705256 8.576569 37 H 7.610697 9.502794 4.075150 5.620154 8.844052 38 H 8.829035 10.891525 5.825491 3.482318 10.005552 39 H 7.090406 9.349030 4.862102 3.484375 8.221654 40 H 5.507877 7.693158 2.492084 5.632723 6.770229 41 H 3.959263 4.911744 4.922414 10.755430 4.542898 42 H 6.473369 5.757254 8.248442 14.921775 6.350080 43 H 6.046206 5.200208 7.413642 14.632957 6.069621 44 H 3.282813 3.900793 3.764354 10.636287 4.106707 45 H 2.614783 4.194881 2.694336 8.932794 3.811816 46 H 5.622778 7.071657 2.925247 9.532089 6.709868 47 H 6.653369 7.842077 3.442720 10.484609 7.719393 48 H 5.883863 6.795911 4.133246 11.228448 6.764142 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499575 2.477745 17 C 7.055154 4.644143 4.772851 3.903954 4.683440 18 C 6.702957 4.263321 4.239468 3.656739 4.326440 19 C 10.730699 8.837615 8.883705 8.882138 9.192041 20 C 7.543894 5.242751 5.251220 4.913002 5.438440 21 C 8.528469 6.307840 6.508919 6.130994 6.725999 22 C 9.482939 7.379762 7.568374 7.321353 7.829947 23 C 9.563787 7.549664 7.587100 7.508784 7.869206 24 C 8.700016 6.689590 6.544521 6.558750 6.808095 25 C 7.654302 5.489379 5.290296 5.200562 5.507903 26 C 3.286698 2.527580 1.516864 2.516092 3.004561 27 C 4.015960 3.635034 2.525563 3.555352 3.568935 28 C 4.597027 4.770495 3.793368 4.696419 4.573079 29 C 4.611666 5.105911 4.334036 5.072248 5.081583 30 C 3.982522 4.384335 3.832071 4.406300 4.702614 31 C 3.267446 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120715 6.636835 7.565505 33 H 1.077257 2.824838 3.698134 4.708387 5.895272 34 H 4.697022 2.633764 1.919647 2.483458 3.013875 35 H 4.636689 2.754301 2.157624 1.089690 2.154098 36 H 7.920480 5.584602 5.822679 4.937015 5.689061 37 H 8.702502 6.485006 6.814046 6.306309 7.010536 38 H 10.308093 8.251577 8.534821 8.253750 8.806352 39 H 9.005041 7.135460 6.874213 7.026176 7.143442 40 H 7.113622 4.984545 4.556718 4.566848 4.735486 41 H 4.521915 3.892939 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115617 6.037966 43 H 4.440109 5.042625 4.676277 5.094726 5.453756 44 H 2.641371 1.086391 2.182793 2.664379 4.134889 45 H 3.273561 1.087388 2.157177 2.845427 4.211861 46 H 6.180254 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817120 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708589 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532478 10.539383 7.366117 28 C 6.072042 8.467765 7.876913 11.882612 8.742271 29 C 6.522586 8.911166 8.508716 12.903271 9.519754 30 C 5.828406 8.133705 7.910525 12.685548 9.047988 31 C 4.499300 6.780698 6.560071 11.429121 7.715330 32 H 7.056287 8.494513 7.725640 10.095593 8.029977 33 H 5.475621 7.186625 7.019931 11.443304 8.012800 34 H 2.475531 4.219775 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719389 2.721822 4.570812 2.155594 38 H 6.851586 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676576 4.580872 2.144142 41 H 4.849163 7.104825 6.271758 9.807058 6.924388 42 H 7.579832 9.970930 9.580760 13.925782 10.588270 43 H 6.473447 8.682422 8.600891 13.557676 9.809162 44 H 3.045355 4.662977 4.600173 9.537671 5.744827 45 H 2.630124 3.928242 3.453824 7.855846 4.313796 46 H 2.745225 4.783688 4.141556 8.473367 5.015237 47 H 2.699288 4.527009 4.395817 9.380744 5.560395 48 H 3.427760 5.713920 5.375401 10.150871 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002525 7.889279 6.678356 27 C 8.708353 9.621407 9.373719 8.144681 7.051946 28 C 10.085301 11.002958 10.737485 9.490131 8.418094 29 C 10.820789 11.835268 11.697763 10.510045 9.360670 30 C 10.278915 11.387224 11.410096 10.320384 9.088981 31 C 8.922697 10.050317 10.128458 9.088313 7.828911 32 H 8.952209 9.515758 9.234424 8.341206 7.701075 33 H 8.978915 10.029561 10.217137 9.383606 8.255797 34 H 5.152268 6.030233 5.847309 4.707373 3.523091 35 H 6.801948 8.063852 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090343 8.710379 7.424915 6.429676 42 H 11.895423 12.901265 12.738037 11.530913 10.401183 43 H 10.988957 12.147507 12.255272 11.215598 9.954344 44 H 6.706743 7.877198 8.208340 7.448686 6.200790 45 H 5.307368 6.353988 6.568890 5.799379 4.633451 46 H 6.364361 7.339656 7.212902 6.060885 4.841210 47 H 6.750110 7.894862 8.043427 7.082304 5.781818 48 H 7.781497 8.868923 8.852974 7.736356 6.466797 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146337 5.145798 5.725033 6.274615 6.269666 33 H 3.384852 4.294091 4.722433 4.435534 3.549209 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708931 3.937823 4.876129 4.948628 4.037523 36 H 7.235096 8.257746 9.529640 9.937890 9.111976 37 H 8.324835 9.154279 10.513492 11.134174 10.470002 38 H 10.034897 10.648225 12.030652 12.830833 12.334616 39 H 8.106723 8.179949 9.477244 10.591413 10.541757 40 H 5.850891 6.104225 7.452408 8.450283 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173844 5.234497 4.261357 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360029 3.612581 4.717626 5.485754 5.324493 47 H 3.996331 4.612016 5.523568 5.913406 5.448334 48 H 2.664195 3.039433 3.796021 4.215349 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728705 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378313 5.239272 0.000000 35 H 2.802890 7.007231 4.400766 3.492133 0.000000 36 H 7.762251 9.341194 8.022037 5.255953 5.199291 37 H 9.095785 9.397668 9.049941 5.699023 6.827650 38 H 10.983216 10.334292 10.833363 7.059776 8.936283 39 H 9.382283 8.349282 9.756952 4.968014 8.038922 40 H 7.071507 7.170714 7.728530 2.697862 5.585443 41 H 3.358203 5.068145 4.992448 3.153528 4.414105 42 H 3.376697 6.959447 5.209169 6.904070 5.946090 43 H 2.129267 6.949320 3.779341 6.532674 4.528910 44 H 2.970171 5.152674 2.544656 3.532854 2.452072 45 H 4.131225 4.678894 3.707841 2.392755 3.254893 46 H 4.353085 7.437939 6.386808 2.556858 3.053972 47 H 4.501039 8.581256 6.690949 3.842506 2.509435 48 H 3.199728 7.599699 5.770401 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178077 8.845895 10.140884 7.356133 5.430047 42 H 10.993071 12.212232 13.901589 11.573620 9.471833 43 H 9.607851 11.095340 13.061153 11.490807 9.186477 44 H 5.523331 6.715910 8.683757 7.987692 5.781714 45 H 4.825245 5.497336 7.203561 6.322964 4.276833 46 H 5.801266 6.804491 8.360307 6.285727 3.968426 47 H 5.430111 6.938917 8.819486 7.495941 5.128523 48 H 6.718460 8.073491 9.858032 7.989887 5.623925 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655008 6.243968 4.713566 0.000000 45 H 4.477668 7.181807 6.118637 1.767397 0.000000 46 H 3.373230 6.437564 6.188008 4.651096 4.329902 47 H 4.721967 6.817007 6.074853 4.767969 4.905323 48 H 3.316996 5.104609 4.705765 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771036754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372564672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000022 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2683 2543. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000004709 0.000001689 2 9 0.000002554 0.000003760 0.000001747 3 9 -0.000002065 -0.000001711 -0.000000939 4 8 -0.000000881 -0.000001038 -0.000000495 5 7 0.000004192 -0.000001009 0.000000311 6 7 0.000003756 -0.000003094 -0.000000571 7 7 0.000006280 -0.000002422 0.000000033 8 7 -0.000001259 0.000001045 0.000000090 9 7 -0.000003390 -0.000006638 -0.000002930 10 6 0.000005308 -0.000004094 -0.000000468 11 6 0.000005384 -0.000000839 0.000000643 12 6 0.000002758 0.000000563 0.000000602 13 6 0.000000250 0.000000654 0.000000271 14 6 -0.000000910 0.000002774 0.000000852 15 6 -0.000003350 0.000002983 0.000000535 16 6 -0.000000809 0.000002648 0.000000807 17 6 -0.000000429 0.000003279 0.000001108 18 6 -0.000001006 0.000001292 0.000000300 19 6 -0.000002949 -0.000005338 -0.000002341 20 6 -0.000001516 -0.000000409 -0.000000329 21 6 -0.000000967 -0.000000294 -0.000000239 22 6 -0.000001433 -0.000001903 -0.000000917 23 6 -0.000002444 -0.000003667 -0.000001718 24 6 -0.000003063 -0.000003755 -0.000001814 25 6 -0.000002552 -0.000002152 -0.000001195 26 6 0.000000308 0.000000827 0.000000350 27 6 -0.000000927 -0.000000518 -0.000000309 28 6 -0.000000861 -0.000000402 -0.000000236 29 6 0.000000176 0.000001198 0.000000425 30 6 0.000001314 0.000002617 0.000001135 31 6 0.000001328 0.000002418 0.000001098 32 1 0.000005620 -0.000005607 -0.000001118 33 1 0.000005831 0.000000852 0.000001215 34 1 -0.000001102 -0.000001000 -0.000000548 35 1 -0.000000029 0.000004082 0.000001453 36 1 -0.000000056 0.000003880 0.000001392 37 1 -0.000000071 0.000001015 0.000000344 38 1 -0.000000956 -0.000001831 -0.000000783 39 1 -0.000003906 -0.000005096 -0.000002441 40 1 -0.000003058 -0.000002211 -0.000001286 41 1 -0.000001811 -0.000001717 -0.000000910 42 1 0.000000141 0.000001270 0.000000449 43 1 0.000002267 0.000003800 0.000001717 44 1 0.000003412 0.000002009 0.000001264 45 1 0.000002597 0.000000016 0.000000407 46 1 -0.000004174 0.000001575 -0.000000100 47 1 -0.000004135 0.000004357 0.000000891 48 1 -0.000003441 0.000003123 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000024 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 106 DE= -1.09D-10 DEPred=-6.02D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 Eigenvalues --- 0.00164 0.00251 0.00266 0.00330 0.00701 Eigenvalues --- 0.00891 0.01146 0.01415 0.01591 0.01692 Eigenvalues --- 0.01835 0.01892 0.01950 0.02105 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02243 0.02245 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02310 0.02315 0.02329 0.02355 0.02512 Eigenvalues --- 0.02634 0.02789 0.03725 0.04008 0.04699 Eigenvalues --- 0.04814 0.05004 0.05412 0.05490 0.05608 Eigenvalues --- 0.05701 0.05914 0.06003 0.06530 0.06933 Eigenvalues --- 0.07627 0.08167 0.08485 0.09610 0.12958 Eigenvalues --- 0.14963 0.15254 0.15899 0.15921 0.15984 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16027 Eigenvalues --- 0.16035 0.16084 0.16124 0.16830 0.17274 Eigenvalues --- 0.19226 0.19879 0.21707 0.22046 0.22119 Eigenvalues --- 0.22708 0.22972 0.23248 0.23858 0.24001 Eigenvalues --- 0.24513 0.24569 0.24768 0.24995 0.25022 Eigenvalues --- 0.25424 0.25667 0.25813 0.26609 0.27378 Eigenvalues --- 0.29624 0.30011 0.30600 0.31577 0.32795 Eigenvalues --- 0.33526 0.34569 0.34933 0.34982 0.35053 Eigenvalues --- 0.35112 0.35207 0.35399 0.35840 0.35944 Eigenvalues --- 0.35957 0.35994 0.36042 0.36069 0.36197 Eigenvalues --- 0.36391 0.36500 0.36675 0.37140 0.38810 Eigenvalues --- 0.39626 0.41354 0.41984 0.42501 0.42817 Eigenvalues --- 0.43128 0.43855 0.46164 0.46228 0.46851 Eigenvalues --- 0.47144 0.47340 0.47615 0.48082 0.48398 Eigenvalues --- 0.48840 0.49359 0.50679 0.52283 0.53006 Eigenvalues --- 0.53337 0.53738 0.54795 0.55675 0.60332 Eigenvalues --- 0.63648 0.68580 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.58101080D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85456 0.14544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.089890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102030 6.705062 2 9 0 -1.702558 11.028483 3.033287 3 9 0 2.318817 9.176355 -0.076749 4 8 0 1.178282 8.316386 4.488224 5 7 0 1.080224 11.285386 4.982135 6 7 0 2.363802 11.070253 5.335478 7 7 0 2.163369 13.021382 4.213837 8 7 0 -0.479516 7.325995 6.511641 9 7 0 3.574666 4.013506 12.030619 10 6 0 2.969211 12.138461 4.854008 11 6 0 0.981881 12.445085 4.312219 12 6 0 0.046755 10.313269 5.239724 13 6 0 0.063705 9.133609 4.237819 14 6 0 -1.257057 8.317694 4.394703 15 6 0 -1.259703 7.087768 3.486259 16 6 0 -1.426516 7.894090 5.823188 17 6 0 -2.170232 7.374743 8.071362 18 6 0 -0.876684 7.028115 7.795298 19 6 0 2.819464 4.524387 11.314616 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207162 6.275930 10.079598 22 6 0 0.688097 5.664664 10.935348 23 6 0 1.889302 5.153246 10.433622 24 6 0 2.179072 5.260930 9.070856 25 6 0 1.273976 5.871923 8.223269 26 6 0 0.190969 9.630617 2.810352 27 6 0 1.220307 9.175147 1.993045 28 6 0 1.315257 9.632002 0.691714 29 6 0 0.419266 10.535681 0.152279 30 6 0 -0.609690 11.000318 0.959602 31 6 0 -0.701801 10.541724 2.258286 32 1 0 4.029120 12.288341 4.975976 33 1 0 0.044326 12.819371 3.936206 34 1 0 0.998553 7.859058 5.327140 35 1 0 -2.084889 8.972564 4.124028 36 1 0 -2.727229 7.231626 8.980896 37 1 0 -1.123497 6.681925 10.483709 38 1 0 0.467916 5.586080 11.989910 39 1 0 3.106895 4.864945 8.684409 40 1 0 1.491750 5.950177 7.168692 41 1 0 1.938765 8.470450 2.379779 42 1 0 0.529064 10.867689 -0.869141 43 1 0 -1.335767 11.712396 0.596541 44 1 0 -0.907766 10.831028 5.207148 45 1 0 0.197787 9.919845 6.242131 46 1 0 -0.407940 6.452240 3.720848 47 1 0 -2.174144 6.514493 3.626846 48 1 0 -1.195196 7.385567 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846123 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381540 3.407034 5.619113 3.011399 0.000000 6 N 6.198033 4.673020 5.734202 3.115619 1.348595 7 N 7.487656 4.506743 5.763464 4.814838 2.185673 8 N 2.551168 5.225246 7.393333 2.797032 4.522052 9 N 9.328763 12.570241 13.221971 9.008061 10.429938 10 C 7.361469 5.135416 5.788734 4.236682 2.076638 11 C 6.298648 3.293728 5.633386 4.137113 1.342893 12 C 3.966410 2.905166 5.892345 2.415087 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753242 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475709 4.993808 5.949950 18 C 2.538531 6.273895 8.763292 4.101130 5.465137 19 C 8.172122 11.460033 12.314814 7.979497 9.425305 20 C 3.975686 7.546530 9.492255 4.775289 6.240485 21 C 4.688787 8.629801 10.860222 6.111169 7.261965 22 C 6.060152 9.845219 11.672939 6.988371 8.196769 23 C 6.749432 10.108651 11.262228 6.771910 8.244784 24 C 6.283864 9.207820 9.951320 5.598028 7.363367 25 C 4.971697 7.898466 8.994513 4.464876 6.312532 26 C 5.203104 2.364142 3.615168 2.348882 2.871529 27 C 6.352067 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343607 4.020335 4.603980 29 C 7.739054 3.611814 2.347022 4.929685 4.932183 30 C 6.831210 2.344210 3.602362 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338862 32 H 8.279883 6.181700 6.175728 4.913411 3.114795 33 H 6.212984 2.659727 5.877812 4.676264 2.126067 34 H 4.143989 4.754263 5.716676 0.972230 3.444622 35 H 2.843829 2.358537 6.089391 3.348357 4.012908 36 H 2.442867 7.130226 10.549194 6.050936 6.849800 37 H 4.411148 8.645037 11.383979 6.626877 7.504369 38 H 6.753999 10.702887 12.724785 8.014642 9.053503 39 H 7.106639 9.646513 9.796286 5.765412 7.683508 40 H 4.914383 7.286588 7.974251 3.589167 5.780557 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586834 5.969254 5.892002 43 H 7.266505 2.557343 4.498979 5.744434 5.025215 44 H 3.697088 2.323005 6.408459 3.345426 2.051628 45 H 3.623248 3.890639 6.706698 2.570728 2.056937 46 H 4.224698 4.805286 5.410892 2.565152 5.211984 47 H 3.539149 4.577205 6.402252 3.902249 5.932043 48 H 4.648308 3.725418 4.679272 3.269538 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685969 0.000000 9 N 9.802488 12.009815 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857495 0.000000 11 C 2.201574 1.318223 5.760054 11.721252 2.082555 12 C 2.439447 3.586973 3.289155 9.912084 3.467110 13 C 3.200921 4.418590 2.955135 9.963435 4.225019 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692942 6.888727 3.133430 10.287288 6.727849 16 C 4.969143 6.462694 1.301350 8.865831 6.186793 17 C 6.457501 8.095994 2.300788 7.744513 7.710917 18 C 5.735010 7.614987 1.376318 6.843999 7.039725 19 C 8.877279 11.092811 6.465357 1.159306 9.986791 20 C 6.213906 8.285743 2.455675 5.377983 7.509308 21 C 7.218176 9.248118 3.729227 4.819467 8.471446 22 C 7.961590 10.073551 4.867496 3.501174 9.170399 23 C 7.824780 10.033364 5.070904 2.586476 9.005083 24 C 6.909081 9.155080 4.228731 3.501991 8.105958 25 C 6.045634 8.245079 2.849338 4.821079 7.314043 26 C 3.629052 4.166223 4.411392 11.314357 4.264322 27 C 4.008849 4.540353 5.169765 11.529893 4.474931 28 C 4.973184 4.961103 6.512329 12.854696 5.132503 29 C 5.561703 5.071179 7.179929 13.913672 5.583670 30 C 5.291015 4.729122 6.659034 13.743791 5.410203 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878295 10.883355 1.077380 33 H 3.224491 2.146678 6.089700 12.471009 3.140215 34 H 3.489376 5.407941 1.967711 8.146242 4.735043 35 H 5.065448 5.869301 3.314983 10.914990 6.008303 36 H 7.344571 8.953439 3.340411 7.705257 8.576576 37 H 7.610713 9.502815 4.075152 5.620154 8.844070 38 H 8.829043 10.891537 5.825492 3.482318 10.005562 39 H 7.090372 9.348996 4.862101 3.484376 8.221616 40 H 5.507842 7.693125 2.492083 5.632723 6.770192 41 H 3.959267 4.911741 4.922412 10.755428 4.542899 42 H 6.473376 5.757258 8.248441 14.921774 6.350088 43 H 6.046212 5.200214 7.413642 14.632956 6.069628 44 H 3.282812 3.900793 3.764354 10.636285 4.106707 45 H 2.614781 4.194881 2.694333 8.932790 3.811815 46 H 5.622778 7.071654 2.925251 9.532096 6.709866 47 H 6.653369 7.842077 3.442723 10.484615 7.719393 48 H 5.883865 6.795910 4.133249 11.228454 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055163 4.644150 4.772853 3.903954 4.683437 18 C 6.702959 4.263324 4.239469 3.656740 4.326440 19 C 10.730691 8.837612 8.883704 8.882139 9.192046 20 C 7.543893 5.242751 5.251220 4.913002 5.438442 21 C 8.528479 6.307849 6.508923 6.130996 6.725998 22 C 9.482945 7.379768 7.568378 7.321354 7.829948 23 C 9.563781 7.549662 7.587099 7.508785 7.869210 24 C 8.699999 6.689580 6.544515 6.558750 6.808102 25 C 7.654285 5.489368 5.290289 5.200561 5.507910 26 C 3.286697 2.527580 1.516864 2.516092 3.004560 27 C 4.015957 3.635034 2.525562 3.555351 3.568934 28 C 4.597025 4.770495 3.793368 4.696418 4.573077 29 C 4.611666 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077257 2.824838 3.698132 4.708387 5.895270 34 H 4.697018 2.633764 1.919646 2.483458 3.013877 35 H 4.636690 2.754301 2.157624 1.089690 2.154098 36 H 7.920492 5.584610 5.822683 4.937015 5.689057 37 H 8.702523 6.485023 6.814055 6.306312 7.010533 38 H 10.308106 8.251588 8.534827 8.253751 8.806351 39 H 9.005013 7.135443 6.874203 7.026175 7.143451 40 H 7.113595 4.984526 4.556706 4.566847 4.735496 41 H 4.521911 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115616 6.037963 43 H 4.440111 5.042626 4.676277 5.094726 5.453754 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180252 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261827 6.736605 27 C 4.828745 7.189099 6.532478 10.539382 7.366116 28 C 6.072042 8.467766 7.876913 11.882610 8.742271 29 C 6.522586 8.911167 8.508716 12.903270 9.519753 30 C 5.828406 8.133708 7.910526 12.685546 9.047988 31 C 4.499301 6.780701 6.560072 11.429120 7.715331 32 H 7.056286 8.494517 7.725637 10.095574 8.029969 33 H 5.475625 7.186636 7.019935 11.443298 8.012801 34 H 2.475531 4.219776 3.209172 7.091235 3.807385 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676577 4.580872 2.144142 41 H 4.849162 7.104825 6.271757 9.807057 6.924387 42 H 7.579832 9.970931 9.580761 13.925780 10.588270 43 H 6.473448 8.682425 8.600892 13.557675 9.809163 44 H 3.045359 4.662987 4.600178 9.537669 5.744830 45 H 2.630125 3.928249 3.453826 7.855842 4.313796 46 H 2.745225 4.783686 4.141557 8.473374 5.015240 47 H 2.699287 4.527004 4.395817 9.380749 5.560397 48 H 3.427759 5.713917 5.375402 10.150876 6.475461 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015883 9.054915 9.002524 7.889274 6.678350 27 C 8.708356 9.621410 9.373718 8.144676 7.051940 28 C 10.085304 11.002961 10.737484 9.490126 8.418089 29 C 10.820793 11.835272 11.697762 10.510040 9.360665 30 C 10.278920 11.387228 11.410095 10.320378 9.088976 31 C 8.922701 10.050321 10.128457 9.088308 7.828906 32 H 8.952214 9.515758 9.234409 8.341177 7.701049 33 H 8.978926 10.029569 10.217133 9.383592 8.255784 34 H 5.152272 6.030236 5.847308 4.707367 3.523085 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289037 9.090345 8.710378 7.424910 6.429671 42 H 11.895427 12.901268 12.738036 11.530908 10.401178 43 H 10.988962 12.147511 12.255271 11.215593 9.954338 44 H 6.706753 7.877206 8.208339 7.448678 6.200783 45 H 5.307377 6.353995 6.568887 5.799368 4.633439 46 H 6.364361 7.339658 7.212908 6.060894 4.841219 47 H 6.750107 7.894861 8.043431 7.082313 5.781828 48 H 7.781498 8.868924 8.852979 7.736363 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145803 5.725041 6.274625 6.269675 33 H 3.384848 4.294086 4.722427 4.435530 3.549206 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708931 3.937823 4.876130 4.948628 4.037523 36 H 7.235099 8.257747 9.529641 9.937892 9.111979 37 H 8.324844 9.154286 10.513499 11.134182 10.470011 38 H 10.034903 10.648230 12.030657 12.830839 12.334622 39 H 8.106714 8.179940 9.477235 10.591404 10.541748 40 H 5.850880 6.104215 7.452398 8.450273 8.274827 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195366 5.173843 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612015 5.523566 5.913404 5.448333 48 H 2.664194 3.039432 3.796019 4.215346 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925713 4.152312 0.000000 34 H 4.416534 5.378308 5.239269 0.000000 35 H 2.802890 7.007232 4.400768 3.492133 0.000000 36 H 7.762255 9.341199 8.022051 5.255955 5.199291 37 H 9.095794 9.397685 9.049963 5.699030 6.827653 38 H 10.983222 10.334300 10.833377 7.059781 8.936285 39 H 9.382274 8.349239 9.756928 4.968005 8.038920 40 H 7.071497 7.170675 7.728507 2.697848 5.585441 41 H 3.358203 5.068148 4.992442 3.153528 4.414104 42 H 3.376697 6.959457 5.209165 6.904070 5.946091 43 H 2.129267 6.949329 3.779340 6.532674 4.528910 44 H 2.970170 5.152674 2.544657 3.532854 2.452072 45 H 4.131225 4.678893 3.707842 2.392755 3.254891 46 H 4.353083 7.437938 6.386805 2.556860 3.053972 47 H 4.501038 8.581256 6.690948 3.842507 2.509436 48 H 3.199726 7.599701 5.770398 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845901 10.140888 7.356124 5.430036 42 H 10.993072 12.212239 13.901595 11.573612 9.471824 43 H 9.607855 11.095350 13.061159 11.490798 9.186467 44 H 5.523343 6.715928 8.683769 7.987678 5.781699 45 H 4.825253 5.497353 7.203572 6.322946 4.276811 46 H 5.801263 6.804489 8.360307 6.285738 3.968440 47 H 5.430104 6.938910 8.819483 7.495954 5.128538 48 H 6.718456 8.073489 9.858032 7.989896 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713564 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373227 6.437560 6.188005 4.651097 4.329903 47 H 4.721966 6.817004 6.074851 4.767970 4.905323 48 H 3.316996 5.104606 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770142530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371670482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000004739 0.000001698 2 9 0.000002573 0.000003759 0.000001721 3 9 -0.000002016 -0.000001727 -0.000000972 4 8 -0.000000876 -0.000001091 -0.000000490 5 7 0.000004017 -0.000001044 0.000000252 6 7 0.000003830 -0.000003100 -0.000000479 7 7 0.000006342 -0.000002508 0.000000109 8 7 -0.000001301 0.000000984 0.000000137 9 7 -0.000003408 -0.000006646 -0.000002955 10 6 0.000005325 -0.000003930 -0.000000587 11 6 0.000005456 -0.000000799 0.000000623 12 6 0.000002654 0.000000487 0.000000598 13 6 0.000000289 0.000000784 0.000000262 14 6 -0.000000931 0.000002720 0.000000846 15 6 -0.000003320 0.000002987 0.000000550 16 6 -0.000000771 0.000002633 0.000000824 17 6 -0.000000344 0.000003268 0.000001099 18 6 -0.000001025 0.000001298 0.000000311 19 6 -0.000002809 -0.000005424 -0.000002197 20 6 -0.000001515 -0.000000389 -0.000000368 21 6 -0.000000941 -0.000000277 -0.000000298 22 6 -0.000001487 -0.000001849 -0.000000871 23 6 -0.000002558 -0.000003603 -0.000001734 24 6 -0.000003072 -0.000003762 -0.000001956 25 6 -0.000002624 -0.000002138 -0.000001193 26 6 0.000000225 0.000000925 0.000000331 27 6 -0.000000937 -0.000000506 -0.000000302 28 6 -0.000000948 -0.000000346 -0.000000231 29 6 0.000000180 0.000001205 0.000000426 30 6 0.000001345 0.000002569 0.000001175 31 6 0.000001394 0.000002359 0.000001104 32 1 0.000005576 -0.000005618 -0.000001122 33 1 0.000005841 0.000000830 0.000001226 34 1 -0.000001102 -0.000000990 -0.000000545 35 1 -0.000000039 0.000004082 0.000001457 36 1 -0.000000043 0.000003890 0.000001382 37 1 -0.000000062 0.000001044 0.000000359 38 1 -0.000000931 -0.000001815 -0.000000779 39 1 -0.000003885 -0.000005142 -0.000002443 40 1 -0.000003062 -0.000002242 -0.000001268 41 1 -0.000001779 -0.000001730 -0.000000908 42 1 0.000000138 0.000001261 0.000000469 43 1 0.000002257 0.000003800 0.000001708 44 1 0.000003465 0.000001983 0.000001261 45 1 0.000002606 0.000000022 0.000000418 46 1 -0.000004193 0.000001582 -0.000000110 47 1 -0.000004140 0.000004350 0.000000893 48 1 -0.000003440 0.000003116 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006646 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000036 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 21 107 DE= 6.00D-11 DEPred=-3.09D-12 R=-1.94D+01 Trust test=-1.94D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00205 0.00246 0.00266 0.00295 0.00697 Eigenvalues --- 0.00910 0.01154 0.01429 0.01592 0.01693 Eigenvalues --- 0.01835 0.01891 0.01952 0.02106 0.02126 Eigenvalues --- 0.02184 0.02193 0.02228 0.02244 0.02245 Eigenvalues --- 0.02252 0.02258 0.02270 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02330 0.02353 0.02506 Eigenvalues --- 0.02636 0.02790 0.03713 0.04027 0.04694 Eigenvalues --- 0.04766 0.05001 0.05435 0.05494 0.05607 Eigenvalues --- 0.05700 0.05922 0.05985 0.06522 0.06944 Eigenvalues --- 0.07650 0.08261 0.08455 0.09614 0.12948 Eigenvalues --- 0.14960 0.15205 0.15904 0.15909 0.15984 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16028 Eigenvalues --- 0.16032 0.16084 0.16112 0.16809 0.17289 Eigenvalues --- 0.19245 0.19899 0.21665 0.22047 0.22121 Eigenvalues --- 0.22725 0.22981 0.23268 0.23856 0.23997 Eigenvalues --- 0.24520 0.24597 0.24759 0.24997 0.25021 Eigenvalues --- 0.25421 0.25669 0.25832 0.26625 0.27378 Eigenvalues --- 0.29617 0.30006 0.30588 0.31545 0.32722 Eigenvalues --- 0.33532 0.34564 0.34911 0.34978 0.35052 Eigenvalues --- 0.35108 0.35188 0.35395 0.35841 0.35941 Eigenvalues --- 0.35957 0.35994 0.36041 0.36067 0.36196 Eigenvalues --- 0.36389 0.36499 0.36669 0.37146 0.38685 Eigenvalues --- 0.39679 0.41354 0.41853 0.42442 0.42821 Eigenvalues --- 0.43134 0.43835 0.46172 0.46232 0.46832 Eigenvalues --- 0.47115 0.47340 0.47618 0.48064 0.48409 Eigenvalues --- 0.48841 0.49326 0.50616 0.52201 0.52980 Eigenvalues --- 0.53365 0.53729 0.54783 0.55679 0.60339 Eigenvalues --- 0.63650 0.68584 1.29109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.09650189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04804594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 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0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.895632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102062 6.705071 2 9 0 -1.702570 11.028464 3.033273 3 9 0 2.318844 9.176373 -0.076734 4 8 0 1.178288 8.316401 4.488234 5 7 0 1.080200 11.285400 4.982139 6 7 0 2.363777 11.070282 5.335498 7 7 0 2.163338 13.021401 4.213842 8 7 0 -0.479514 7.325983 6.511636 9 7 0 3.574654 4.013461 12.030601 10 6 0 2.969181 12.138492 4.854028 11 6 0 0.981854 12.445093 4.312214 12 6 0 0.046738 10.313274 5.239722 13 6 0 0.063705 9.133613 4.237820 14 6 0 -1.257051 8.317685 4.394700 15 6 0 -1.259679 7.087755 3.486262 16 6 0 -1.426512 7.894089 5.823186 17 6 0 -2.170216 7.374775 8.071371 18 6 0 -0.876677 7.028123 7.795299 19 6 0 2.819455 4.524352 11.314602 20 6 0 0.069477 6.386035 8.712873 21 6 0 -0.207126 6.275989 10.079607 22 6 0 0.688129 5.664712 10.935353 23 6 0 1.889297 5.153223 10.433612 24 6 0 2.179035 5.260847 9.070834 25 6 0 1.273943 5.871851 8.223251 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315274 9.632011 0.691721 29 6 0 0.419277 10.535680 0.152279 30 6 0 -0.609689 11.000307 0.959595 31 6 0 -0.701804 10.541715 2.258279 32 1 0 4.029087 12.288384 4.976008 33 1 0 0.044300 12.819367 3.936188 34 1 0 0.998557 7.859067 5.327146 35 1 0 -2.084888 8.972546 4.124017 36 1 0 -2.727208 7.231672 8.980911 37 1 0 -1.123431 6.682043 10.483729 38 1 0 0.467974 5.586176 11.989925 39 1 0 3.106829 4.864806 8.684376 40 1 0 1.491690 5.950060 7.168665 41 1 0 1.938784 8.470469 2.379793 42 1 0 0.529078 10.867686 -0.869141 43 1 0 -1.335772 11.712376 0.596528 44 1 0 -0.907787 10.831026 5.207138 45 1 0 0.197766 9.919854 6.242132 46 1 0 -0.407910 6.452236 3.720860 47 1 0 -2.174115 6.514472 3.626847 48 1 0 -1.195168 7.385549 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846103 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381502 3.407038 5.619112 3.011398 0.000000 6 N 6.197995 4.673026 5.734210 3.115622 1.348595 7 N 7.487618 4.506749 5.763459 4.814836 2.185673 8 N 2.551169 5.225250 7.393333 2.797033 4.522063 9 N 9.328762 12.570254 13.221962 9.008061 10.429967 10 C 7.361430 5.135423 5.788739 4.236683 2.076638 11 C 6.298612 3.293731 5.633377 4.137109 1.342893 12 C 3.966376 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856768 4.868558 1.404578 2.493484 14 C 2.844358 3.065990 5.789481 2.437135 3.822978 15 C 3.753262 3.991308 5.464713 2.908127 5.033180 16 C 1.731539 4.205251 7.104998 2.957267 4.300228 17 C 1.712111 6.241039 9.475707 4.993798 5.949920 18 C 2.538531 6.273893 8.763289 4.101125 5.465130 19 C 8.172121 11.460044 12.314806 7.979497 9.425331 20 C 3.975685 7.546533 9.492250 4.775285 6.240490 21 C 4.688788 8.629786 10.860203 6.111147 7.261927 22 C 6.060153 9.845210 11.672920 6.988352 8.196744 23 C 6.749430 10.108659 11.262221 6.771909 8.244804 24 C 6.283861 9.207846 9.951327 5.598048 7.363431 25 C 4.971694 7.898491 8.994522 4.464899 6.312594 26 C 5.203094 2.364142 3.615168 2.348882 2.871530 27 C 6.352063 3.613875 2.343239 2.639158 3.661611 28 C 7.502470 4.066980 1.343608 4.020336 4.603981 29 C 7.739049 3.611813 2.347022 4.929685 4.932185 30 C 6.831200 2.344210 3.602362 4.780325 4.372398 31 C 5.528744 1.356124 4.054720 3.668715 3.338865 32 H 8.279843 6.181708 6.175738 4.913413 3.114795 33 H 6.212950 2.659726 5.877796 4.676258 2.126066 34 H 4.143980 4.754264 5.716675 0.972230 3.444626 35 H 2.843828 2.358536 6.089392 3.348357 4.012910 36 H 2.442868 7.130212 10.549191 6.050925 6.849763 37 H 4.411150 8.645003 11.383949 6.626839 7.504290 38 H 6.754001 10.702868 12.724759 8.014615 9.053454 39 H 7.106636 9.646553 9.796305 5.765448 7.683607 40 H 4.914378 7.286629 7.974276 3.589221 5.780664 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892003 43 H 7.266494 2.557343 4.498979 5.744434 5.025218 44 H 3.697051 2.323005 6.408457 3.345426 2.051627 45 H 3.623207 3.890639 6.706698 2.570728 2.056936 46 H 4.224718 4.805287 5.410899 2.565151 5.211983 47 H 3.539183 4.577206 6.402258 3.902248 5.932043 48 H 4.648327 3.725421 4.679277 3.269537 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846378 6.685979 0.000000 9 N 9.802517 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148285 10.857529 0.000000 11 C 2.201574 1.318223 5.760065 11.721286 2.082555 12 C 2.439448 3.586974 3.289166 9.912108 3.467110 13 C 3.200924 4.418589 2.955140 9.963441 4.225021 14 C 4.644597 5.818652 2.463626 10.008931 5.715819 15 C 5.692945 6.888728 3.133416 10.287263 6.727851 16 C 4.969138 6.462689 1.301350 8.865829 6.186788 17 C 6.457466 8.095963 2.300788 7.744512 7.710882 18 C 5.734999 7.614980 1.376318 6.843998 7.039714 19 C 8.877304 11.092842 6.465356 1.159305 9.986820 20 C 6.213906 8.285748 2.455675 5.377982 7.509309 21 C 7.218126 9.248075 3.729223 4.819468 8.471395 22 C 7.961555 10.073522 4.867493 3.501175 9.170362 23 C 7.824799 10.033388 5.070902 2.586476 9.005104 24 C 6.909153 9.155153 4.228732 3.501991 8.106035 25 C 6.045703 8.245147 2.849340 4.821079 7.314115 26 C 3.629059 4.166223 4.411394 11.314360 4.264327 27 C 4.008857 4.540350 5.169766 11.529890 4.474935 28 C 4.973193 4.961100 6.512330 12.854692 5.132510 29 C 5.561712 5.071178 7.179930 13.913672 5.583678 30 C 5.291023 4.729125 6.659036 13.743796 5.410211 31 C 4.375666 4.264049 5.336796 12.506178 4.771137 32 H 2.094341 2.144582 6.878304 10.883389 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489383 5.407944 1.967712 8.146243 4.735048 35 H 5.065452 5.869303 3.314984 10.914990 6.008306 36 H 7.344528 8.953399 3.340411 7.705255 8.576532 37 H 7.610619 9.502725 4.075145 5.620155 8.843971 38 H 8.828979 10.891478 5.825488 3.482319 10.005494 39 H 7.090489 9.349113 4.862104 3.484375 8.221741 40 H 5.507967 7.693241 2.492088 5.632724 6.770319 41 H 3.959273 4.911736 4.922412 10.755422 4.542902 42 H 6.473385 5.757257 8.248442 14.921772 6.350096 43 H 6.046221 5.200219 7.413644 14.632963 6.069637 44 H 3.282812 3.900794 3.764367 10.636312 4.106706 45 H 2.614779 4.194881 2.694347 8.932818 3.811814 46 H 5.622780 7.071653 2.925234 9.532064 6.709868 47 H 6.653372 7.842078 3.442707 10.484583 7.719396 48 H 5.883872 6.795913 4.133237 11.228428 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865811 3.896835 2.549847 1.529050 0.000000 16 C 5.366089 2.891946 2.504107 1.499574 2.477745 17 C 7.055136 4.644125 4.772843 3.903955 4.683448 18 C 6.702954 4.263319 4.239465 3.656738 4.326436 19 C 10.730721 8.837633 8.883709 8.882135 9.192023 20 C 7.543899 5.242757 5.251220 4.913000 5.438431 21 C 8.528443 6.307821 6.508905 6.130990 6.725997 22 C 9.482923 7.379751 7.568364 7.321348 7.829941 23 C 9.563804 7.549679 7.587103 7.508781 7.869189 24 C 8.700064 6.689629 6.544537 6.558749 6.808068 25 C 7.654348 5.489418 5.290314 5.200561 5.507878 26 C 3.286693 2.527580 1.516864 2.516093 3.004563 27 C 4.015950 3.635034 2.525562 3.555353 3.568938 28 C 4.597017 4.770494 3.793368 4.696420 4.573082 29 C 4.611660 5.105911 4.334036 5.072249 5.081586 30 C 3.982521 4.384336 3.832071 4.406300 4.702615 31 C 3.267446 3.082451 2.547026 3.133513 3.707965 32 H 3.122628 4.453056 5.120718 6.636838 7.565509 33 H 1.077258 2.824838 3.698127 4.708385 5.895267 34 H 4.697021 2.633768 1.919648 2.483456 3.013869 35 H 4.636692 2.754302 2.157624 1.089690 2.154098 36 H 7.920457 5.584581 5.822670 4.937016 5.689071 37 H 8.702446 6.484962 6.814019 6.306302 7.010542 38 H 10.308058 8.251554 8.534804 8.253744 8.806350 39 H 9.005114 7.135518 6.874240 7.026176 7.143409 40 H 7.113698 4.984611 4.556754 4.566849 4.735449 41 H 4.521903 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152905 5.413376 6.115618 6.037969 43 H 4.440111 5.042625 4.676277 5.094726 5.453758 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211858 46 H 6.180250 4.173879 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498718 2.163836 1.088398 48 H 5.817119 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714050 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392818 3.763966 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791507 24 C 5.520974 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723858 10.261830 6.736604 27 C 4.828745 7.189094 6.532474 10.539379 7.366113 28 C 6.072042 8.467762 7.876910 11.882607 8.742267 29 C 6.522585 8.911162 8.508714 12.903270 9.519752 30 C 5.828405 8.133700 7.910524 12.685551 9.047988 31 C 4.499299 6.780692 6.560069 11.429126 7.715331 32 H 7.056281 8.494480 7.725624 10.095603 8.029969 33 H 5.475620 7.186613 7.019933 11.443328 8.012809 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598573 2.934007 37 H 4.825098 2.719394 2.721821 4.570813 2.155593 38 H 6.851584 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755724 4.031656 2.676575 4.580873 2.144141 41 H 4.849163 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473446 8.682417 8.600890 13.557681 9.809163 44 H 3.045356 4.662964 4.600176 9.537693 5.744838 45 H 2.630118 3.928216 3.453819 7.855868 4.313803 46 H 2.745225 4.783696 4.141551 8.473344 5.015224 47 H 2.699289 4.527023 4.395814 9.380719 5.560383 48 H 3.427760 5.713926 5.375398 10.150852 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015865 9.054900 9.002526 7.889292 6.678370 27 C 8.708337 9.621393 9.373715 8.144689 7.051955 28 C 10.085286 11.002944 10.737480 9.490137 8.418102 29 C 10.820776 11.835256 11.697761 10.510054 9.360680 30 C 10.278903 11.387215 11.410097 10.320397 9.088994 31 C 8.922685 10.050308 10.128461 9.088329 7.828927 32 H 8.952157 9.515715 9.234429 8.341258 7.701123 33 H 8.978898 10.029552 10.217157 9.383652 8.255841 34 H 5.152251 6.030220 5.847308 4.707386 3.523107 35 H 6.801946 8.063851 8.378088 7.511907 6.140014 36 H 2.910546 4.235532 5.267106 5.288049 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710372 7.424920 6.429683 42 H 11.895410 12.901253 12.738034 11.530920 10.401191 43 H 10.988946 12.147499 12.255276 11.215613 9.954358 44 H 6.706731 7.877195 8.208359 7.448726 6.200830 45 H 5.307345 6.353977 6.568909 5.799426 4.633499 46 H 6.364358 7.339647 7.212880 6.060852 4.841178 47 H 6.750114 7.894859 8.043405 7.082266 5.781781 48 H 7.781495 8.868916 8.852957 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145811 5.725051 6.274636 6.269686 33 H 3.384839 4.294073 4.722412 4.435516 3.549195 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937886 9.111971 37 H 8.324809 9.154254 10.513467 11.134150 10.469978 38 H 10.034879 10.648205 12.030632 12.830815 12.334600 39 H 8.106747 8.179967 9.477260 10.591432 10.541780 40 H 5.850920 6.104249 7.452428 8.450304 8.274862 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360030 3.612583 4.717628 5.485756 5.324495 47 H 3.996332 4.612019 5.523572 5.913410 5.448337 48 H 2.664198 3.039437 3.796025 4.215353 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728720 0.000000 33 H 2.925705 4.152312 0.000000 34 H 4.416534 5.378314 5.239270 0.000000 35 H 2.802889 7.007236 4.400767 3.492132 0.000000 36 H 7.762244 9.341152 8.022022 5.255945 5.199293 37 H 9.095760 9.397579 9.049897 5.698997 6.827645 38 H 10.983200 10.334222 10.833339 7.059757 8.936281 39 H 9.382309 8.349376 9.757019 4.968038 8.038926 40 H 7.071535 7.170808 7.728598 2.697903 5.585447 41 H 3.358203 5.068153 4.992429 3.153527 4.414106 42 H 3.376697 6.959469 5.209151 6.904070 5.946091 43 H 2.129267 6.949341 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544658 3.532859 2.452074 45 H 4.131225 4.678892 3.707844 2.392762 3.254890 46 H 4.353085 7.437941 6.386800 2.556850 3.053973 47 H 4.501040 8.581259 6.690946 3.842499 2.509436 48 H 3.199730 7.599708 5.770395 3.655814 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265536 0.000000 38 H 4.687325 2.449923 0.000000 39 H 6.302855 4.943189 4.290755 0.000000 40 H 4.767166 4.285359 4.942161 2.466542 0.000000 41 H 8.178072 8.845869 10.140861 7.356148 5.430069 42 H 10.993068 12.212209 13.901571 11.573637 9.471853 43 H 9.607845 11.095318 13.061138 11.490832 9.186502 44 H 5.523315 6.715874 8.683742 7.987748 5.781774 45 H 4.825216 5.497283 7.203534 6.323031 4.276911 46 H 5.801276 6.804497 8.360303 6.285684 3.968378 47 H 5.430129 6.938937 8.819492 7.495890 5.128466 48 H 6.718469 8.073495 9.858029 7.989856 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713563 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373233 6.437566 6.188009 4.651097 4.329900 47 H 4.721970 6.817011 6.074855 4.767971 4.905320 48 H 3.316999 5.104613 4.705768 4.427636 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389745 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4772010670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4373538572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000012 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000004739 0.000001690 2 9 0.000002541 0.000003769 0.000001734 3 9 -0.000002098 -0.000001697 -0.000000901 4 8 -0.000000835 -0.000000998 -0.000000561 5 7 0.000004099 -0.000001213 0.000000282 6 7 0.000003808 -0.000003110 -0.000000508 7 7 0.000006313 -0.000002569 0.000000047 8 7 -0.000001299 0.000001050 0.000000182 9 7 -0.000003350 -0.000006671 -0.000002891 10 6 0.000005311 -0.000003922 -0.000000562 11 6 0.000005412 -0.000000666 0.000000702 12 6 0.000002673 0.000000618 0.000000594 13 6 0.000000233 0.000000603 0.000000308 14 6 -0.000000855 0.000002854 0.000000859 15 6 -0.000003376 0.000002929 0.000000445 16 6 -0.000000774 0.000002564 0.000000827 17 6 -0.000000304 0.000003175 0.000001123 18 6 -0.000001015 0.000001345 0.000000312 19 6 -0.000003048 -0.000005267 -0.000002445 20 6 -0.000001511 -0.000000374 -0.000000461 21 6 -0.000000908 -0.000000346 -0.000000217 22 6 -0.000001419 -0.000001912 -0.000000912 23 6 -0.000002445 -0.000003678 -0.000001701 24 6 -0.000003072 -0.000003749 -0.000001767 25 6 -0.000002609 -0.000002092 -0.000001161 26 6 0.000000207 0.000000879 0.000000324 27 6 -0.000000925 -0.000000499 -0.000000290 28 6 -0.000000848 -0.000000343 -0.000000362 29 6 0.000000167 0.000001148 0.000000463 30 6 0.000001346 0.000002577 0.000001171 31 6 0.000001424 0.000002415 0.000001061 32 1 0.000005585 -0.000005628 -0.000001102 33 1 0.000005840 0.000000819 0.000001192 34 1 -0.000001121 -0.000001023 -0.000000487 35 1 -0.000000030 0.000004101 0.000001462 36 1 -0.000000094 0.000003923 0.000001371 37 1 -0.000000093 0.000000983 0.000000368 38 1 -0.000000955 -0.000001835 -0.000000816 39 1 -0.000003900 -0.000005095 -0.000002448 40 1 -0.000003032 -0.000002218 -0.000001269 41 1 -0.000001795 -0.000001748 -0.000000906 42 1 0.000000131 0.000001263 0.000000472 43 1 0.000002266 0.000003803 0.000001705 44 1 0.000003435 0.000001963 0.000001277 45 1 0.000002628 0.000000039 0.000000404 46 1 -0.000004170 0.000001588 -0.000000060 47 1 -0.000004132 0.000004374 0.000000877 48 1 -0.000003452 0.000003135 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006671 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 21 108 DE= 2.64D-11 DEPred=-1.90D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00180 0.00247 0.00266 0.00334 0.00707 Eigenvalues --- 0.00912 0.01151 0.01422 0.01582 0.01693 Eigenvalues --- 0.01833 0.01889 0.01951 0.02105 0.02126 Eigenvalues --- 0.02184 0.02193 0.02229 0.02243 0.02244 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02310 0.02315 0.02329 0.02356 0.02505 Eigenvalues --- 0.02632 0.02784 0.03721 0.04033 0.04697 Eigenvalues --- 0.04807 0.04993 0.05439 0.05490 0.05608 Eigenvalues --- 0.05701 0.05929 0.06002 0.06520 0.06931 Eigenvalues --- 0.07637 0.08294 0.08505 0.09618 0.12951 Eigenvalues --- 0.14966 0.15226 0.15902 0.15924 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16028 Eigenvalues --- 0.16031 0.16084 0.16118 0.16834 0.17310 Eigenvalues --- 0.19255 0.19824 0.21662 0.22047 0.22135 Eigenvalues --- 0.22717 0.22975 0.23254 0.23864 0.24000 Eigenvalues --- 0.24524 0.24578 0.24756 0.24996 0.25020 Eigenvalues --- 0.25437 0.25667 0.25853 0.26598 0.27413 Eigenvalues --- 0.29657 0.30007 0.30560 0.31481 0.32700 Eigenvalues --- 0.33529 0.34572 0.34878 0.34978 0.35053 Eigenvalues --- 0.35107 0.35187 0.35395 0.35840 0.35941 Eigenvalues --- 0.35958 0.35994 0.36041 0.36068 0.36198 Eigenvalues --- 0.36389 0.36497 0.36666 0.37149 0.38634 Eigenvalues --- 0.39685 0.41382 0.41880 0.42441 0.42807 Eigenvalues --- 0.43129 0.43818 0.46169 0.46232 0.46826 Eigenvalues --- 0.47102 0.47343 0.47617 0.48056 0.48417 Eigenvalues --- 0.48841 0.49355 0.50621 0.52146 0.52964 Eigenvalues --- 0.53393 0.53726 0.54762 0.55703 0.60352 Eigenvalues --- 0.63659 0.68609 1.29106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.53724886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80223395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23637 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 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0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.113619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102029 6.705062 2 9 0 -1.702560 11.028483 3.033285 3 9 0 2.318816 9.176354 -0.076748 4 8 0 1.178281 8.316389 4.488224 5 7 0 1.080225 11.285386 4.982135 6 7 0 2.363801 11.070253 5.335486 7 7 0 2.163376 13.021378 4.213836 8 7 0 -0.479516 7.325997 6.511642 9 7 0 3.574668 4.013506 12.030617 10 6 0 2.969214 12.138458 4.854014 11 6 0 0.981887 12.445083 4.312214 12 6 0 0.046753 10.313272 5.239723 13 6 0 0.063703 9.133611 4.237819 14 6 0 -1.257058 8.317696 4.394704 15 6 0 -1.259704 7.087769 3.486260 16 6 0 -1.426516 7.894092 5.823189 17 6 0 -2.170232 7.374741 8.071362 18 6 0 -0.876684 7.028115 7.795299 19 6 0 2.819465 4.524387 11.314615 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207163 6.275926 10.079598 22 6 0 0.688096 5.664659 10.935347 23 6 0 1.889303 5.153246 10.433622 24 6 0 2.179075 5.260934 9.070856 25 6 0 1.273978 5.871928 8.223269 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220306 9.175147 1.993045 28 6 0 1.315256 9.632001 0.691713 29 6 0 0.419265 10.535679 0.152278 30 6 0 -0.609692 11.000316 0.959600 31 6 0 -0.701803 10.541724 2.258284 32 1 0 4.029122 12.288338 4.975987 33 1 0 0.044335 12.819369 3.936196 34 1 0 0.998553 7.859062 5.327141 35 1 0 -2.084891 8.972565 4.124030 36 1 0 -2.727230 7.231623 8.980896 37 1 0 -1.123500 6.681917 10.483708 38 1 0 0.467914 5.586072 11.989908 39 1 0 3.106899 4.864953 8.684410 40 1 0 1.491753 5.950185 7.168693 41 1 0 1.938764 8.470451 2.379780 42 1 0 0.529063 10.867686 -0.869143 43 1 0 -1.335769 11.712394 0.596538 44 1 0 -0.907767 10.831033 5.207144 45 1 0 0.197782 9.919849 6.242131 46 1 0 -0.407937 6.452245 3.720846 47 1 0 -2.174142 6.514491 3.626853 48 1 0 -1.195204 7.385568 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846126 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381542 3.407038 5.619113 3.011397 0.000000 6 N 6.198032 4.673025 5.734209 3.115619 1.348595 7 N 7.487660 4.506750 5.763461 4.814834 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522051 9 N 9.328764 12.570244 13.221969 9.008061 10.429937 10 C 7.361470 5.135423 5.788739 4.236680 2.076638 11 C 6.298654 3.293732 5.633379 4.137108 1.342893 12 C 3.966413 2.905167 5.892344 2.415088 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753240 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205255 7.104996 2.957268 4.300233 17 C 1.712111 6.241055 9.475709 4.993808 5.949952 18 C 2.538531 6.273898 8.763291 4.101131 5.465138 19 C 8.172123 11.460035 12.314812 7.979497 9.425305 20 C 3.975686 7.546533 9.492254 4.775289 6.240486 21 C 4.688787 8.629805 10.860222 6.111170 7.261968 22 C 6.060152 9.845223 11.672938 6.988372 8.196772 23 C 6.749432 10.108653 11.262227 6.771911 8.244783 24 C 6.283864 9.207821 9.951317 5.598027 7.363364 25 C 4.971697 7.898467 8.994510 4.464875 6.312529 26 C 5.203105 2.364142 3.615168 2.348881 2.871530 27 C 6.352067 3.613875 2.343239 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020335 4.603981 29 C 7.739055 3.611813 2.347022 4.929684 4.932186 30 C 6.831212 2.344210 3.602362 4.780324 4.372399 31 C 5.528758 1.356124 4.054720 3.668715 3.338866 32 H 8.279883 6.181708 6.175737 4.913409 3.114795 33 H 6.212993 2.659730 5.877801 4.676259 2.126067 34 H 4.143989 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358538 6.089392 3.348357 4.012910 36 H 2.442867 7.130229 10.549193 6.050937 6.849802 37 H 4.411149 8.645042 11.383980 6.626879 7.504375 38 H 6.753999 10.702892 12.724786 8.014644 9.053507 39 H 7.106639 9.646513 9.796282 5.765410 7.683503 40 H 4.914384 7.286587 7.974247 3.589164 5.780551 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586834 5.969253 5.892004 43 H 7.266507 2.557343 4.498979 5.744433 5.025219 44 H 3.697095 2.323004 6.408457 3.345426 2.051627 45 H 3.623247 3.890638 6.706699 2.570730 2.056936 46 H 4.224700 4.805283 5.410885 2.565149 5.211980 47 H 3.539145 4.577208 6.402253 3.902248 5.932043 48 H 4.648305 3.725416 4.679276 3.269543 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685967 0.000000 9 N 9.802483 12.009812 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857489 0.000000 11 C 2.201574 1.318223 5.760054 11.721252 2.082555 12 C 2.439447 3.586973 3.289156 9.912088 3.467110 13 C 3.200922 4.418589 2.955136 9.963436 4.225020 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692943 6.888727 3.133430 10.287288 6.727849 16 C 4.969141 6.462694 1.301349 8.865831 6.186792 17 C 6.457498 8.095997 2.300788 7.744514 7.710916 18 C 5.735006 7.614988 1.376318 6.843999 7.039722 19 C 8.877273 11.092808 6.465357 1.159306 9.986785 20 C 6.213902 8.285743 2.455675 5.377983 7.509304 21 C 7.218174 9.248121 3.729227 4.819468 8.471445 22 C 7.961588 10.073553 4.867497 3.501175 9.170397 23 C 7.824775 10.033362 5.070904 2.586476 9.005077 24 C 6.909074 9.155074 4.228731 3.501991 8.105949 25 C 6.045626 8.245073 2.849337 4.821079 7.314035 26 C 3.629058 4.166224 4.411392 11.314358 4.264326 27 C 4.008855 4.540351 5.169765 11.529893 4.474934 28 C 4.973192 4.961102 6.512329 12.854695 5.132509 29 C 5.561712 5.071181 7.179929 13.913672 5.583678 30 C 5.291023 4.729127 6.659034 13.743792 5.410212 31 C 4.375665 4.264050 5.336794 12.506172 4.771136 32 H 2.094341 2.144582 6.878290 10.883344 1.077380 33 H 3.224491 2.146678 6.089703 12.471012 3.140215 34 H 3.489372 5.407936 1.967711 8.146242 4.735038 35 H 5.065450 5.869304 3.314983 10.914990 6.008305 36 H 7.344569 8.953444 3.340411 7.705258 8.576576 37 H 7.610713 9.502822 4.075152 5.620154 8.844072 38 H 8.829042 10.891542 5.825493 3.482319 10.005561 39 H 7.090362 9.348986 4.862101 3.484376 8.221604 40 H 5.507832 7.693116 2.492083 5.632723 6.770181 41 H 3.959271 4.911736 4.922412 10.755427 4.542900 42 H 6.473385 5.757260 8.248441 14.921773 6.350097 43 H 6.046221 5.200221 7.413643 14.632957 6.069638 44 H 3.282812 3.900794 3.764359 10.636291 4.106707 45 H 2.614780 4.194881 2.694334 8.932795 3.811815 46 H 5.622775 7.071648 2.925254 9.532098 6.709862 47 H 6.653369 7.842078 3.442718 10.484608 7.719394 48 H 5.883872 6.795913 4.133250 11.228456 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891952 2.504109 1.499575 2.477744 17 C 7.055169 4.644153 4.772855 3.903954 4.683436 18 C 6.702962 4.263327 4.239470 3.656740 4.326440 19 C 10.730692 8.837615 8.883705 8.882139 9.192045 20 C 7.543895 5.242754 5.251221 4.913002 5.438441 21 C 8.528485 6.307854 6.508926 6.130996 6.725997 22 C 9.482950 7.379773 7.568380 7.321354 7.829946 23 C 9.563781 7.549665 7.587100 7.508785 7.869209 24 C 8.699996 6.689581 6.544515 6.558750 6.808101 25 C 7.654282 5.489368 5.290289 5.200561 5.507910 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573076 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824839 3.698129 4.708388 5.895269 34 H 4.697014 2.633764 1.919647 2.483458 3.013878 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920499 5.584614 5.822684 4.937014 5.689055 37 H 8.702533 6.485030 6.814058 6.306313 7.010531 38 H 10.308113 8.251594 8.534829 8.253752 8.806350 39 H 9.005007 7.135443 6.874202 7.026175 7.143451 40 H 7.113588 4.984524 4.556704 4.566846 4.735497 41 H 4.521904 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152905 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180246 4.173879 2.771179 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760866 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261827 6.736605 27 C 4.828744 7.189099 6.532477 10.539381 7.366116 28 C 6.072041 8.467766 7.876912 11.882610 8.742270 29 C 6.522586 8.911168 8.508717 12.903270 9.519754 30 C 5.828407 8.133710 7.910527 12.685547 9.047989 31 C 4.499301 6.780703 6.560073 11.429121 7.715332 32 H 7.056284 8.494514 7.725632 10.095564 8.029963 33 H 5.475628 7.186646 7.019941 11.443302 8.012806 34 H 2.475531 4.219777 3.209173 7.091236 3.807386 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851588 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667693 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849162 7.104825 6.271756 9.807056 6.924386 42 H 7.579832 9.970932 9.580761 13.925780 10.588270 43 H 6.473449 8.682427 8.600894 13.557676 9.809164 44 H 3.045363 4.662994 4.600185 9.537676 5.744836 45 H 2.630123 3.928250 3.453828 7.855847 4.313799 46 H 2.745227 4.783688 4.141560 8.473376 5.015243 47 H 2.699284 4.526998 4.395811 9.380742 5.560390 48 H 3.427759 5.713915 5.375402 10.150878 6.475462 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002525 7.889273 6.678349 27 C 8.708357 9.621410 9.373717 8.144674 7.051938 28 C 10.085305 11.002961 10.737483 9.490123 8.418087 29 C 10.820794 11.835273 11.697762 10.510038 9.360663 30 C 10.278922 11.387230 11.410096 10.320378 9.088975 31 C 8.922704 10.050323 10.128458 9.088308 7.828905 32 H 8.952210 9.515752 9.234399 8.341164 7.701038 33 H 8.978936 10.029577 10.217137 9.383591 8.255784 34 H 5.152273 6.030237 5.847309 4.707367 3.523084 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289037 9.090345 8.710377 7.424907 6.429668 42 H 11.895428 12.901270 12.738036 11.530906 10.401176 43 H 10.988965 12.147513 12.255273 11.215593 9.954338 44 H 6.706762 7.877214 8.208345 7.448682 6.200786 45 H 5.307382 6.354000 6.568891 5.799370 4.633440 46 H 6.364364 7.339660 7.212910 6.060896 4.841221 47 H 6.750099 7.894853 8.043424 7.082307 5.781822 48 H 7.781498 8.868925 8.852980 7.736365 6.466806 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145809 5.725050 6.274636 6.269686 33 H 3.384843 4.294077 4.722417 4.435521 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235100 8.257747 9.529641 9.937893 9.111981 37 H 8.324847 9.154288 10.513501 11.134185 10.470015 38 H 10.034905 10.648232 12.030659 12.830841 12.334625 39 H 8.106712 8.179937 9.477232 10.591402 10.541746 40 H 5.850878 6.104211 7.452395 8.450271 8.274825 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360022 3.612571 4.717615 5.485743 5.324485 47 H 3.996331 4.612016 5.523569 5.913407 5.448336 48 H 2.664197 3.039437 3.796023 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728720 0.000000 33 H 2.925710 4.152312 0.000000 34 H 4.416534 5.378303 5.239266 0.000000 35 H 2.802891 7.007235 4.400771 3.492133 0.000000 36 H 7.762257 9.341197 8.022062 5.255955 5.199291 37 H 9.095798 9.397684 9.049977 5.699032 6.827654 38 H 10.983226 10.334296 10.833388 7.059783 8.936285 39 H 9.382273 8.349224 9.756924 4.968004 8.038920 40 H 7.071495 7.170661 7.728502 2.697846 5.585440 41 H 3.358203 5.068151 4.992433 3.153527 4.414105 42 H 3.376697 6.959470 5.209156 6.904070 5.946092 43 H 2.129267 6.949341 3.779338 6.532674 4.528912 44 H 2.970168 5.152674 2.544658 3.532856 2.452073 45 H 4.131225 4.678892 3.707843 2.392756 3.254888 46 H 4.353078 7.437934 6.386799 2.556860 3.053972 47 H 4.501041 8.581256 6.690951 3.842505 2.509438 48 H 3.199726 7.599708 5.770397 3.655826 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845902 10.140888 7.356121 5.430032 42 H 10.993073 12.212242 13.901597 11.573609 9.471821 43 H 9.607857 11.095354 13.061163 11.490797 9.186466 44 H 5.523351 6.715939 8.683779 7.987680 5.781700 45 H 4.825255 5.497360 7.203578 6.322947 4.276811 46 H 5.801265 6.804491 8.360309 6.285741 3.968443 47 H 5.430098 6.938901 8.819474 7.495949 5.128534 48 H 6.718454 8.073489 9.858032 7.989899 5.623937 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373221 6.437553 6.188000 4.651097 4.329902 47 H 4.721966 6.817008 6.074855 4.767973 4.905320 48 H 3.317002 5.104608 4.705760 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768514591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370042581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000015 -0.000016 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1817. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2371 620. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000004763 0.000001679 2 9 0.000002551 0.000003766 0.000001732 3 9 -0.000002038 -0.000001713 -0.000000949 4 8 -0.000000936 -0.000001012 -0.000000438 5 7 0.000004064 -0.000001016 0.000000185 6 7 0.000003911 -0.000003143 -0.000000464 7 7 0.000006201 -0.000002507 0.000000000 8 7 -0.000001265 0.000000998 0.000000201 9 7 -0.000003352 -0.000006671 -0.000002909 10 6 0.000005297 -0.000004048 -0.000000516 11 6 0.000005481 -0.000000616 0.000000723 12 6 0.000002594 0.000000439 0.000000579 13 6 0.000000432 0.000000789 0.000000290 14 6 -0.000000961 0.000002706 0.000000874 15 6 -0.000003278 0.000002974 0.000000504 16 6 -0.000000865 0.000002611 0.000000759 17 6 -0.000000277 0.000003230 0.000001138 18 6 -0.000001035 0.000001278 0.000000274 19 6 -0.000002965 -0.000005345 -0.000002330 20 6 -0.000001535 -0.000000362 -0.000000362 21 6 -0.000000913 -0.000000299 -0.000000296 22 6 -0.000001418 -0.000001862 -0.000000879 23 6 -0.000002534 -0.000003614 -0.000001724 24 6 -0.000003087 -0.000003776 -0.000001905 25 6 -0.000002581 -0.000002151 -0.000001143 26 6 0.000000203 0.000000884 0.000000310 27 6 -0.000000921 -0.000000486 -0.000000333 28 6 -0.000000910 -0.000000368 -0.000000232 29 6 0.000000150 0.000001194 0.000000432 30 6 0.000001355 0.000002577 0.000001127 31 6 0.000001435 0.000002359 0.000001117 32 1 0.000005593 -0.000005604 -0.000001105 33 1 0.000005857 0.000000751 0.000001200 34 1 -0.000001108 -0.000000990 -0.000000560 35 1 -0.000000042 0.000004097 0.000001458 36 1 -0.000000068 0.000003889 0.000001394 37 1 -0.000000074 0.000001052 0.000000363 38 1 -0.000000938 -0.000001815 -0.000000803 39 1 -0.000003910 -0.000005126 -0.000002438 40 1 -0.000003065 -0.000002239 -0.000001270 41 1 -0.000001799 -0.000001727 -0.000000920 42 1 0.000000133 0.000001265 0.000000466 43 1 0.000002257 0.000003802 0.000001711 44 1 0.000003465 0.000001947 0.000001278 45 1 0.000002629 0.000000046 0.000000414 46 1 -0.000004219 0.000001581 -0.000000087 47 1 -0.000004156 0.000004364 0.000000876 48 1 -0.000003439 0.000003128 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006671 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000036 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 21 109 DE= -3.14D-11 DEPred=-2.11D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00207 0.00240 0.00266 0.00301 0.00702 Eigenvalues --- 0.00911 0.01152 0.01427 0.01603 0.01693 Eigenvalues --- 0.01832 0.01890 0.01952 0.02106 0.02126 Eigenvalues --- 0.02184 0.02193 0.02228 0.02244 0.02245 Eigenvalues --- 0.02252 0.02258 0.02271 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02330 0.02357 0.02505 Eigenvalues --- 0.02633 0.02786 0.03716 0.04036 0.04700 Eigenvalues --- 0.04784 0.04996 0.05446 0.05494 0.05614 Eigenvalues --- 0.05700 0.05945 0.05990 0.06540 0.06951 Eigenvalues --- 0.07650 0.08290 0.08469 0.09627 0.12959 Eigenvalues --- 0.14951 0.15228 0.15902 0.15914 0.15984 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16027 Eigenvalues --- 0.16032 0.16083 0.16113 0.16809 0.17290 Eigenvalues --- 0.19289 0.19887 0.21622 0.22047 0.22146 Eigenvalues --- 0.22776 0.22973 0.23276 0.23855 0.23997 Eigenvalues --- 0.24534 0.24607 0.24758 0.24997 0.25021 Eigenvalues --- 0.25437 0.25671 0.25849 0.26691 0.27382 Eigenvalues --- 0.29629 0.30007 0.30564 0.31435 0.32684 Eigenvalues --- 0.33551 0.34694 0.34889 0.34976 0.35060 Eigenvalues --- 0.35127 0.35189 0.35402 0.35840 0.35946 Eigenvalues --- 0.35962 0.35994 0.36041 0.36068 0.36205 Eigenvalues --- 0.36389 0.36497 0.36673 0.37336 0.38646 Eigenvalues --- 0.39680 0.41365 0.41858 0.42417 0.42808 Eigenvalues --- 0.43114 0.43807 0.46168 0.46225 0.46872 Eigenvalues --- 0.47129 0.47344 0.47613 0.48040 0.48404 Eigenvalues --- 0.48842 0.49446 0.50610 0.52220 0.53001 Eigenvalues --- 0.53465 0.53728 0.54770 0.55691 0.60343 Eigenvalues --- 0.63655 0.68587 1.29102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.30637241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06823467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.816223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102061 6.705072 2 9 0 -1.702571 11.028465 3.033271 3 9 0 2.318841 9.176369 -0.076735 4 8 0 1.178288 8.316404 4.488235 5 7 0 1.080202 11.285401 4.982139 6 7 0 2.363776 11.070283 5.335507 7 7 0 2.163345 13.021398 4.213840 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574654 4.013458 12.030600 10 6 0 2.969184 12.138491 4.854035 11 6 0 0.981860 12.445092 4.312208 12 6 0 0.046737 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259680 7.087758 3.486263 16 6 0 -1.426512 7.894091 5.823187 17 6 0 -2.170216 7.374774 8.071372 18 6 0 -0.876676 7.028124 7.795300 19 6 0 2.819456 4.524350 11.314601 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207129 6.275982 10.079606 22 6 0 0.688126 5.664704 10.935352 23 6 0 1.889298 5.153222 10.433612 24 6 0 2.179039 5.260854 9.070835 25 6 0 1.273947 5.871860 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175157 1.993053 28 6 0 1.315272 9.632008 0.691720 29 6 0 0.419274 10.535675 0.152277 30 6 0 -0.609691 11.000304 0.959592 31 6 0 -0.701806 10.541714 2.258277 32 1 0 4.029089 12.288383 4.976020 33 1 0 0.044309 12.819364 3.936175 34 1 0 0.998557 7.859071 5.327148 35 1 0 -2.084888 8.972548 4.124019 36 1 0 -2.727209 7.231670 8.980911 37 1 0 -1.123437 6.682029 10.483727 38 1 0 0.467968 5.586161 11.989922 39 1 0 3.106836 4.864820 8.684378 40 1 0 1.491698 5.950075 7.168668 41 1 0 1.938782 8.470469 2.379793 42 1 0 0.529074 10.867680 -0.869144 43 1 0 -1.335774 11.712372 0.596525 44 1 0 -0.907787 10.831031 5.207135 45 1 0 0.197763 9.919858 6.242131 46 1 0 -0.407912 6.452238 3.720860 47 1 0 -2.174116 6.514474 3.626849 48 1 0 -1.195170 7.385552 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381505 3.407041 5.619114 3.011396 0.000000 6 N 6.197994 4.673031 5.734221 3.115623 1.348595 7 N 7.487622 4.506754 5.763459 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570257 13.221961 9.008062 10.429968 10 C 7.361431 5.135429 5.788748 4.236681 2.076638 11 C 6.298617 3.293734 5.633373 4.137104 1.342893 12 C 3.966379 2.905167 5.892344 2.415087 1.442020 13 C 3.993397 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753261 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475707 4.993798 5.949923 18 C 2.538531 6.273895 8.763288 4.101125 5.465131 19 C 8.172122 11.460047 12.314805 7.979498 9.425332 20 C 3.975685 7.546535 9.492249 4.775285 6.240490 21 C 4.688788 8.629791 10.860204 6.111149 7.261933 22 C 6.060153 9.845215 11.672920 6.988354 8.196750 23 C 6.749430 10.108662 11.262220 6.771910 8.244805 24 C 6.283861 9.207846 9.951323 5.598046 7.363426 25 C 4.971694 7.898490 8.994518 4.464897 6.312589 26 C 5.203095 2.364142 3.615168 2.348882 2.871531 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932188 30 C 6.831201 2.344210 3.602362 4.780325 4.372402 31 C 5.528746 1.356124 4.054720 3.668715 3.338869 32 H 8.279843 6.181715 6.175752 4.913412 3.114795 33 H 6.212958 2.659726 5.877785 4.676251 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348357 4.012911 36 H 2.442868 7.130215 10.549191 6.050925 6.849766 37 H 4.411150 8.645010 11.383952 6.626843 7.504301 38 H 6.754001 10.702875 12.724760 8.014618 9.053463 39 H 7.106636 9.646551 9.796299 5.765445 7.683598 40 H 4.914378 7.286625 7.974270 3.589214 5.780652 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892007 43 H 7.266496 2.557342 4.498979 5.744434 5.025222 44 H 3.697057 2.323004 6.408456 3.345426 2.051628 45 H 3.623207 3.890638 6.706699 2.570729 2.056936 46 H 4.224716 4.805286 5.410896 2.565153 5.211983 47 H 3.539180 4.577205 6.402255 3.902249 5.932043 48 H 4.648325 3.725419 4.679275 3.269538 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685977 0.000000 9 N 9.802514 12.009851 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857525 0.000000 11 C 2.201574 1.318223 5.760064 11.721288 2.082555 12 C 2.439447 3.586973 3.289167 9.912111 3.467110 13 C 3.200926 4.418588 2.955140 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008932 5.715819 15 C 5.692947 6.888727 3.133417 10.287263 6.727853 16 C 4.969136 6.462689 1.301350 8.865830 6.186787 17 C 6.457464 8.095966 2.300788 7.744512 7.710881 18 C 5.734995 7.614980 1.376318 6.843998 7.039711 19 C 8.877300 11.092841 6.465356 1.159306 9.986815 20 C 6.213902 8.285747 2.455674 5.377982 7.509305 21 C 7.218127 9.248081 3.729223 4.819468 8.471397 22 C 7.961555 10.073527 4.867493 3.501175 9.170363 23 C 7.824795 10.033387 5.070903 2.586476 9.005099 24 C 6.909144 9.155146 4.228731 3.501991 8.106024 25 C 6.045693 8.245139 2.849339 4.821079 7.314104 26 C 3.629066 4.166224 4.411394 11.314361 4.264332 27 C 4.008865 4.540349 5.169765 11.529890 4.474941 28 C 4.973203 4.961101 6.512329 12.854692 5.132519 29 C 5.561723 5.071183 7.179929 13.913672 5.583689 30 C 5.291033 4.729131 6.659036 13.743797 5.410222 31 C 4.375674 4.264053 5.336796 12.506179 4.771144 32 H 2.094341 2.144582 6.878299 10.883382 1.077380 33 H 3.224491 2.146679 6.089712 12.471047 3.140215 34 H 3.489381 5.407939 1.967712 8.146243 4.735044 35 H 5.065453 5.869304 3.314984 10.914990 6.008307 36 H 7.344526 8.953404 3.340411 7.705255 8.576532 37 H 7.610625 9.502737 4.075146 5.620155 8.843979 38 H 8.828983 10.891488 5.825489 3.482319 10.005499 39 H 7.090476 9.349099 4.862103 3.484375 8.221726 40 H 5.507952 7.693226 2.492087 5.632724 6.770302 41 H 3.959280 4.911732 4.922411 10.755421 4.542905 42 H 6.473397 5.757262 8.248441 14.921773 6.350108 43 H 6.046231 5.200226 7.413644 14.632965 6.069649 44 H 3.282811 3.900794 3.764370 10.636317 4.106706 45 H 2.614777 4.194881 2.694348 8.932823 3.811813 46 H 5.622782 7.071651 2.925235 9.532064 6.709868 47 H 6.653373 7.842078 3.442708 10.484583 7.719397 48 H 5.883875 6.795912 4.133238 11.228428 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730723 8.837636 8.883711 8.882136 9.192023 20 C 7.543901 5.242760 5.251221 4.913000 5.438431 21 C 8.528452 6.307828 6.508908 6.130991 6.725996 22 C 9.482930 7.379758 7.568367 7.321349 7.829940 23 C 9.563806 7.549682 7.587104 7.508781 7.869189 24 C 8.700059 6.689628 6.544536 6.558748 6.808070 25 C 7.654342 5.489416 5.290312 5.200561 5.507880 26 C 3.286690 2.527580 1.516864 2.516092 3.004562 27 C 4.015946 3.635034 2.525563 3.555353 3.568936 28 C 4.597014 4.770495 3.793368 4.696419 4.573079 29 C 4.611660 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406299 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697017 2.633768 1.919648 2.483456 3.013870 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920464 5.584585 5.822672 4.937015 5.689070 37 H 8.702460 6.484973 6.814024 6.306304 7.010541 38 H 10.308070 8.251562 8.534808 8.253745 8.806349 39 H 9.005105 7.135514 6.874237 7.026175 7.143411 40 H 7.113687 4.984605 4.556749 4.566848 4.735452 41 H 4.521897 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037965 43 H 4.440114 5.042626 4.676277 5.094725 5.453755 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392817 3.763966 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539379 7.366113 28 C 6.072041 8.467762 7.876909 11.882606 8.742267 29 C 6.522585 8.911163 8.508714 12.903270 9.519751 30 C 5.828405 8.133702 7.910524 12.685552 9.047989 31 C 4.499299 6.780694 6.560070 11.429127 7.715332 32 H 7.056279 8.494477 7.725620 10.095595 8.029962 33 H 5.475623 7.186622 7.019938 11.443333 8.012814 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598573 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755724 4.031657 2.676575 4.580873 2.144141 41 H 4.849163 7.104821 6.271753 9.807050 6.924382 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809164 44 H 3.045359 4.662970 4.600181 9.537699 5.744843 45 H 2.630117 3.928218 3.453821 7.855872 4.313806 46 H 2.745225 4.783695 4.141551 8.473344 5.015224 47 H 2.699288 4.527021 4.395814 9.380719 5.560383 48 H 3.427760 5.713925 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002526 7.889291 6.678368 27 C 8.708339 9.621394 9.373714 8.144686 7.051952 28 C 10.085287 11.002945 10.737480 9.490134 8.418099 29 C 10.820778 11.835259 11.697761 10.510052 9.360677 30 C 10.278907 11.387218 11.410098 10.320395 9.088992 31 C 8.922688 10.050312 10.128463 9.088327 7.828925 32 H 8.952157 9.515714 9.234421 8.341244 7.701110 33 H 8.978910 10.029563 10.217162 9.383649 8.255838 34 H 5.152253 6.030221 5.847308 4.707384 3.523105 35 H 6.801946 8.063852 8.378088 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710371 7.424917 6.429680 42 H 11.895412 12.901255 12.738034 11.530918 10.401189 43 H 10.988950 12.147503 12.255277 11.215612 9.954356 44 H 6.706741 7.877204 8.208365 7.448728 6.200831 45 H 5.307352 6.353984 6.568913 5.799426 4.633498 46 H 6.364356 7.339646 7.212880 6.060853 4.841180 47 H 6.750111 7.894857 8.043405 7.082268 5.781783 48 H 7.781494 8.868915 8.852958 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145820 5.725064 6.274651 6.269699 33 H 3.384831 4.294062 4.722401 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111972 37 H 8.324815 9.154257 10.513471 11.134155 10.469984 38 H 10.034883 10.648208 12.030635 12.830819 12.334604 39 H 8.106744 8.179962 9.477255 10.591427 10.541776 40 H 5.850915 6.104243 7.452423 8.450299 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612581 4.717625 5.485753 5.324492 47 H 3.996331 4.612018 5.523570 5.913407 5.448334 48 H 2.664196 3.039435 3.796023 4.215349 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728729 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378310 5.239265 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762246 9.341149 8.022032 5.255945 5.199292 37 H 9.095767 9.397583 9.049914 5.699000 6.827647 38 H 10.983205 10.334225 10.833354 7.059760 8.936282 39 H 9.382305 8.349357 9.757012 4.968035 8.038925 40 H 7.071530 7.170789 7.728588 2.697897 5.585445 41 H 3.358203 5.068160 4.992419 3.153526 4.414106 42 H 3.376697 6.959486 5.209142 6.904069 5.946091 43 H 2.129267 6.949354 3.779329 6.532674 4.528909 44 H 2.970167 5.152673 2.544660 3.532859 2.452073 45 H 4.131225 4.678890 3.707845 2.392762 3.254888 46 H 4.353084 7.437943 6.386795 2.556852 3.053973 47 H 4.501038 8.581261 6.690943 3.842501 2.509436 48 H 3.199727 7.599713 5.770388 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942161 2.466542 0.000000 41 H 8.178072 8.845872 10.140863 7.356143 5.430063 42 H 10.993068 12.212213 13.901574 11.573633 9.471848 43 H 9.607847 11.095324 13.061143 11.490828 9.186497 44 H 5.523322 6.715887 8.683753 7.987746 5.781770 45 H 4.825219 5.497294 7.203544 6.323029 4.276905 46 H 5.801275 6.804495 8.360301 6.285687 3.968382 47 H 5.430126 6.938933 8.819488 7.495894 5.128471 48 H 6.718468 8.073494 9.858028 7.989858 5.623895 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373231 6.437562 6.188006 4.651097 4.329900 47 H 4.721969 6.817007 6.074852 4.767971 4.905319 48 H 3.316999 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770305086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371833024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000008 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000004714 0.000001721 2 9 0.000002553 0.000003767 0.000001735 3 9 -0.000002078 -0.000001706 -0.000000919 4 8 -0.000000815 -0.000001020 -0.000000550 5 7 0.000004077 -0.000001226 0.000000321 6 7 0.000003785 -0.000003088 -0.000000529 7 7 0.000006424 -0.000002568 0.000000127 8 7 -0.000001270 0.000001064 0.000000065 9 7 -0.000003391 -0.000006635 -0.000002939 10 6 0.000005267 -0.000003859 -0.000000629 11 6 0.000005463 -0.000000736 0.000000676 12 6 0.000002704 0.000000591 0.000000582 13 6 0.000000187 0.000000598 0.000000297 14 6 -0.000000867 0.000002845 0.000000856 15 6 -0.000003378 0.000002971 0.000000498 16 6 -0.000000766 0.000002577 0.000000827 17 6 -0.000000439 0.000003225 0.000001114 18 6 -0.000001031 0.000001349 0.000000324 19 6 -0.000002996 -0.000005308 -0.000002374 20 6 -0.000001489 -0.000000408 -0.000000391 21 6 -0.000000955 -0.000000326 -0.000000203 22 6 -0.000001421 -0.000001917 -0.000000923 23 6 -0.000002418 -0.000003689 -0.000001693 24 6 -0.000003060 -0.000003754 -0.000001759 25 6 -0.000002578 -0.000002105 -0.000001207 26 6 0.000000236 0.000000866 0.000000357 27 6 -0.000000897 -0.000000529 -0.000000306 28 6 -0.000000862 -0.000000355 -0.000000317 29 6 0.000000178 0.000001166 0.000000441 30 6 0.000001336 0.000002589 0.000001165 31 6 0.000001355 0.000002453 0.000001062 32 1 0.000005565 -0.000005633 -0.000001114 33 1 0.000005789 0.000000855 0.000001194 34 1 -0.000001120 -0.000001020 -0.000000498 35 1 -0.000000026 0.000004091 0.000001459 36 1 -0.000000073 0.000003914 0.000001369 37 1 -0.000000078 0.000000986 0.000000357 38 1 -0.000000958 -0.000001833 -0.000000794 39 1 -0.000003896 -0.000005094 -0.000002450 40 1 -0.000003039 -0.000002211 -0.000001281 41 1 -0.000001796 -0.000001739 -0.000000904 42 1 0.000000136 0.000001265 0.000000465 43 1 0.000002269 0.000003798 0.000001715 44 1 0.000003411 0.000001989 0.000001268 45 1 0.000002625 0.000000022 0.000000421 46 1 -0.000004159 0.000001576 -0.000000074 47 1 -0.000004130 0.000004364 0.000000881 48 1 -0.000003446 0.000003126 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 21 110 DE= -1.32D-11 DEPred=-1.82D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00176 0.00252 0.00274 0.00328 0.00710 Eigenvalues --- 0.00918 0.01151 0.01419 0.01592 0.01693 Eigenvalues --- 0.01830 0.01887 0.01951 0.02105 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02243 0.02244 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02294 Eigenvalues --- 0.02310 0.02315 0.02330 0.02358 0.02504 Eigenvalues --- 0.02630 0.02783 0.03718 0.04052 0.04701 Eigenvalues --- 0.04824 0.04993 0.05445 0.05493 0.05611 Eigenvalues --- 0.05700 0.05936 0.06005 0.06554 0.06930 Eigenvalues --- 0.07629 0.08273 0.08455 0.09619 0.12960 Eigenvalues --- 0.14942 0.15242 0.15903 0.15923 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16028 Eigenvalues --- 0.16030 0.16084 0.16116 0.16850 0.17312 Eigenvalues --- 0.19269 0.19806 0.21621 0.22045 0.22157 Eigenvalues --- 0.22756 0.22970 0.23248 0.23858 0.23995 Eigenvalues --- 0.24533 0.24575 0.24754 0.24996 0.25021 Eigenvalues --- 0.25445 0.25679 0.25844 0.26650 0.27415 Eigenvalues --- 0.29658 0.30009 0.30564 0.31430 0.32659 Eigenvalues --- 0.33547 0.34669 0.34889 0.34976 0.35061 Eigenvalues --- 0.35115 0.35184 0.35404 0.35840 0.35944 Eigenvalues --- 0.35959 0.35994 0.36041 0.36068 0.36202 Eigenvalues --- 0.36390 0.36496 0.36678 0.37263 0.38677 Eigenvalues --- 0.39634 0.41362 0.41848 0.42418 0.42804 Eigenvalues --- 0.43110 0.43796 0.46167 0.46215 0.46826 Eigenvalues --- 0.47101 0.47341 0.47610 0.48061 0.48413 Eigenvalues --- 0.48843 0.49396 0.50619 0.52234 0.52982 Eigenvalues --- 0.53458 0.53724 0.54768 0.55692 0.60344 Eigenvalues --- 0.63661 0.68615 1.29093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.24497323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75705547D-03 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 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 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1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.131497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102023 6.705060 2 9 0 -1.702558 11.028486 3.033287 3 9 0 2.318812 9.176352 -0.076751 4 8 0 1.178280 8.316386 4.488222 5 7 0 1.080228 11.285383 4.982135 6 7 0 2.363805 11.070247 5.335484 7 7 0 2.163382 13.021374 4.213836 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574671 4.013515 12.030621 10 6 0 2.969219 12.138452 4.854013 11 6 0 0.981892 12.445080 4.312215 12 6 0 0.046755 10.313270 5.239723 13 6 0 0.063703 9.133610 4.237818 14 6 0 -1.257060 8.317697 4.394705 15 6 0 -1.259709 7.087771 3.486259 16 6 0 -1.426517 7.894091 5.823189 17 6 0 -2.170235 7.374735 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819467 4.524394 11.314618 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207168 6.275918 10.079596 22 6 0 0.688091 5.664654 10.935346 23 6 0 1.889304 5.153251 10.433624 24 6 0 2.179080 5.260947 9.070860 25 6 0 1.273983 5.871938 8.223272 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993044 28 6 0 1.315253 9.632001 0.691712 29 6 0 0.419263 10.535681 0.152278 30 6 0 -0.609692 11.000319 0.959602 31 6 0 -0.701803 10.541726 2.258285 32 1 0 4.029128 12.288329 4.975984 33 1 0 0.044340 12.819369 3.936199 34 1 0 0.998553 7.859060 5.327140 35 1 0 -2.084892 8.972568 4.124031 36 1 0 -2.727234 7.231614 8.980893 37 1 0 -1.123510 6.681901 10.483705 38 1 0 0.467906 5.586060 11.989907 39 1 0 3.106909 4.864973 8.684415 40 1 0 1.491762 5.950201 7.168697 41 1 0 1.938761 8.470448 2.379777 42 1 0 0.529061 10.867688 -0.869143 43 1 0 -1.335768 11.712398 0.596541 44 1 0 -0.907763 10.831033 5.207145 45 1 0 0.197785 9.919846 6.242131 46 1 0 -0.407941 6.452246 3.720842 47 1 0 -2.174146 6.514493 3.626854 48 1 0 -1.195211 7.385571 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846129 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783234 0.000000 5 N 5.381549 3.407038 5.619113 3.011397 0.000000 6 N 6.198039 4.673025 5.734209 3.115618 1.348595 7 N 7.487667 4.506750 5.763461 4.814834 2.185673 8 N 2.551168 5.225247 7.393333 2.797031 4.522049 9 N 9.328764 12.570242 13.221971 9.008062 10.429931 10 C 7.361476 5.135423 5.788738 4.236680 2.076638 11 C 6.298661 3.293732 5.633379 4.137108 1.342893 12 C 3.966419 2.905167 5.892344 2.415088 1.442020 13 C 3.993413 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753236 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205256 7.104996 2.957269 4.300234 17 C 1.712111 6.241057 9.475710 4.993810 5.949957 18 C 2.538531 6.273898 8.763292 4.101132 5.465139 19 C 8.172123 11.460034 12.314814 7.979498 9.425299 20 C 3.975686 7.546532 9.492255 4.775290 6.240484 21 C 4.688787 8.629807 10.860225 6.111174 7.261972 22 C 6.060152 9.845224 11.672941 6.988375 8.196773 23 C 6.749432 10.108652 11.262228 6.771911 8.244779 24 C 6.283864 9.207818 9.951317 5.598025 7.363354 25 C 4.971697 7.898464 8.994509 4.464872 6.312519 26 C 5.203107 2.364142 3.615168 2.348881 2.871530 27 C 6.352068 3.613875 2.343240 2.639157 3.661611 28 C 7.502474 4.066980 1.343608 4.020335 4.603981 29 C 7.739056 3.611814 2.347022 4.929684 4.932185 30 C 6.831213 2.344210 3.602363 4.780324 4.372398 31 C 5.528761 1.356124 4.054720 3.668715 3.338866 32 H 8.279889 6.181707 6.175736 4.913409 3.114795 33 H 6.213000 2.659731 5.877802 4.676260 2.126067 34 H 4.143991 4.754263 5.716675 0.972230 3.444617 35 H 2.843829 2.358538 6.089393 3.348357 4.012910 36 H 2.442866 7.130232 10.549194 6.050939 6.849808 37 H 4.411148 8.645046 11.383984 6.626885 7.504384 38 H 6.753999 10.702894 12.724790 8.014648 9.053512 39 H 7.106640 9.646508 9.796281 5.765405 7.683487 40 H 4.914385 7.286582 7.974245 3.589157 5.780535 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586834 5.969253 5.892004 43 H 7.266510 2.557343 4.498979 5.744433 5.025218 44 H 3.697102 2.323004 6.408457 3.345427 2.051627 45 H 3.623254 3.890638 6.706699 2.570730 2.056937 46 H 4.224698 4.805282 5.410882 2.565148 5.211979 47 H 3.539138 4.577209 6.402254 3.902247 5.932043 48 H 4.648301 3.725416 4.679278 3.269545 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846362 6.685965 0.000000 9 N 9.802476 12.009804 7.607108 0.000000 10 C 1.318864 1.356005 6.148270 10.857480 0.000000 11 C 2.201574 1.318223 5.760052 11.721245 2.082555 12 C 2.439447 3.586974 3.289154 9.912083 3.467110 13 C 3.200922 4.418589 2.955135 9.963435 4.225020 14 C 4.644595 5.818652 2.463629 10.008937 5.715817 15 C 5.692943 6.888727 3.133432 10.287293 6.727849 16 C 4.969142 6.462695 1.301349 8.865831 6.186792 17 C 6.457503 8.096003 2.300788 7.744514 7.710922 18 C 5.735007 7.614989 1.376318 6.843999 7.039723 19 C 8.877267 11.092800 6.465358 1.159305 9.986778 20 C 6.213900 8.285741 2.455675 5.377983 7.509303 21 C 7.218179 9.248126 3.729227 4.819468 8.471450 22 C 7.961590 10.073555 4.867497 3.501175 9.170399 23 C 7.824770 10.033356 5.070905 2.586476 9.005071 24 C 6.909061 9.155062 4.228731 3.501991 8.105936 25 C 6.045615 8.245062 2.849337 4.821079 7.314023 26 C 3.629057 4.166224 4.411392 11.314357 4.264325 27 C 4.008854 4.540351 5.169765 11.529893 4.474934 28 C 4.973191 4.961101 6.512329 12.854696 5.132509 29 C 5.561711 5.071181 7.179929 13.913672 5.583678 30 C 5.291022 4.729127 6.659034 13.743791 5.410211 31 C 4.375665 4.264050 5.336793 12.506171 4.771136 32 H 2.094341 2.144582 6.878288 10.883335 1.077380 33 H 3.224491 2.146678 6.089701 12.471005 3.140214 34 H 3.489370 5.407934 1.967711 8.146242 4.735036 35 H 5.065450 5.869304 3.314982 10.914990 6.008305 36 H 7.344575 8.953450 3.340411 7.705258 8.576583 37 H 7.610725 9.502833 4.075153 5.620154 8.844084 38 H 8.829048 10.891547 5.825493 3.482319 10.005568 39 H 7.090344 9.348967 4.862101 3.484376 8.221584 40 H 5.507813 7.693098 2.492082 5.632723 6.770162 41 H 3.959270 4.911736 4.922412 10.755428 4.542900 42 H 6.473385 5.757260 8.248441 14.921774 6.350096 43 H 6.046220 5.200221 7.413643 14.632956 6.069638 44 H 3.282812 3.900793 3.764357 10.636287 4.106707 45 H 2.614780 4.194881 2.694331 8.932789 3.811815 46 H 5.622774 7.071647 2.925258 9.532106 6.709860 47 H 6.653369 7.842079 3.442720 10.484612 7.719394 48 H 5.883873 6.795914 4.133252 11.228462 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865811 3.896836 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504109 1.499575 2.477744 17 C 7.055174 4.644158 4.772856 3.903954 4.683434 18 C 6.702963 4.263327 4.239470 3.656740 4.326440 19 C 10.730685 8.837611 8.883705 8.882141 9.192050 20 C 7.543893 5.242753 5.251221 4.913003 5.438444 21 C 8.528489 6.307857 6.508928 6.130997 6.725997 22 C 9.482952 7.379774 7.568382 7.321355 7.829948 23 C 9.563776 7.549661 7.587100 7.508786 7.869214 24 C 8.699985 6.689573 6.544512 6.558750 6.808107 25 C 7.654273 5.489361 5.290286 5.200562 5.507916 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573076 29 C 4.611663 5.105911 4.334036 5.072248 5.081580 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824839 3.698130 4.708388 5.895269 34 H 4.697013 2.633762 1.919646 2.483459 3.013880 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920505 5.584619 5.822686 4.937014 5.689053 37 H 8.702542 6.485037 6.814063 6.306314 7.010530 38 H 10.308118 8.251597 8.534832 8.253753 8.806351 39 H 9.004991 7.135431 6.874197 7.026175 7.143459 40 H 7.113573 4.984512 4.556698 4.566847 4.735505 41 H 4.521904 3.892938 2.721754 3.781076 3.655996 42 H 5.435043 6.152905 5.413376 6.115617 6.037962 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180245 4.173878 2.771178 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598508 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714054 3.015634 2.496411 3.708590 1.398779 22 C 5.964572 4.392816 3.763967 2.446795 2.417118 23 C 6.305790 5.195685 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709558 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736606 27 C 4.828744 7.189100 6.532478 10.539382 7.366117 28 C 6.072041 8.467767 7.876913 11.882611 8.742271 29 C 6.522586 8.911169 8.508717 12.903270 9.519754 30 C 5.828407 8.133711 7.910528 12.685547 9.047989 31 C 4.499302 6.780705 6.560074 11.429121 7.715332 32 H 7.056285 8.494520 7.725633 10.095556 8.029961 33 H 5.475629 7.186650 7.019942 11.443296 8.012804 34 H 2.475531 4.219778 3.209174 7.091236 3.807386 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598577 2.934009 37 H 4.825105 2.719387 2.721823 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667020 3.396711 39 H 6.157445 5.875627 4.619386 2.667693 3.397125 40 H 3.755723 4.031665 2.676577 4.580872 2.144142 41 H 4.849162 7.104826 6.271757 9.807057 6.924387 42 H 7.579833 9.970933 9.580762 13.925781 10.588271 43 H 6.473449 8.682429 8.600895 13.557675 9.809164 44 H 3.045365 4.662999 4.600185 9.537671 5.744835 45 H 2.630124 3.928255 3.453829 7.855842 4.313798 46 H 2.745228 4.783688 4.141563 8.473383 5.015247 47 H 2.699283 4.526993 4.395810 9.380746 5.560391 48 H 3.427759 5.713913 5.375403 10.150884 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054919 9.002525 7.889271 6.678347 27 C 8.708360 9.621413 9.373718 8.144673 7.051937 28 C 10.085308 11.002964 10.737485 9.490123 8.418086 29 C 10.820797 11.835275 11.697762 10.510037 9.360662 30 C 10.278925 11.387232 11.410095 10.320375 9.088973 31 C 8.922706 10.050325 10.128458 9.088305 7.828903 32 H 8.952215 9.515756 9.234393 8.341150 7.701025 33 H 8.978939 10.029578 10.217132 9.383582 8.255775 34 H 5.152276 6.030239 5.847309 4.707364 3.523081 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910539 4.235528 5.267110 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090348 8.710378 7.424907 6.429667 42 H 11.895431 12.901272 12.738037 11.530905 10.401175 43 H 10.988967 12.147515 12.255272 11.215590 9.954336 44 H 6.706764 7.877215 8.208342 7.448675 6.200780 45 H 5.307385 6.354001 6.568887 5.799361 4.633431 46 H 6.364367 7.339664 7.212917 6.060905 4.841230 47 H 6.750097 7.894853 8.043427 7.082314 5.781828 48 H 7.781499 8.868928 8.852986 7.736372 6.466812 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145808 5.725049 6.274635 6.269685 33 H 3.384843 4.294078 4.722418 4.435522 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037525 36 H 7.235102 8.257748 9.529642 9.937894 9.111983 37 H 8.324851 9.154292 10.513505 11.134189 10.470019 38 H 10.034908 10.648235 12.030662 12.830844 12.334628 39 H 8.106708 8.179934 9.477230 10.591399 10.541742 40 H 5.850873 6.104207 7.452391 8.450267 8.274821 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360020 3.612568 4.717612 5.485741 5.324483 47 H 3.996332 4.612017 5.523569 5.913409 5.448338 48 H 2.664198 3.039439 3.796024 4.215348 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925711 4.152312 0.000000 34 H 4.416534 5.378301 5.239265 0.000000 35 H 2.802891 7.007234 4.400772 3.492133 0.000000 36 H 7.762259 9.341204 8.022067 5.255957 5.199291 37 H 9.095802 9.397697 9.049985 5.699037 6.827654 38 H 10.983228 10.334303 10.833392 7.059786 8.936286 39 H 9.382268 8.349202 9.756910 4.968000 8.038919 40 H 7.071490 7.170641 7.728489 2.697839 5.585440 41 H 3.358203 5.068150 4.992433 3.153527 4.414105 42 H 3.376697 6.959468 5.209157 6.904070 5.946092 43 H 2.129267 6.949340 3.779338 6.532674 4.528912 44 H 2.970167 5.152674 2.544658 3.532855 2.452073 45 H 4.131225 4.678892 3.707843 2.392755 3.254888 46 H 4.353076 7.437932 6.386798 2.556862 3.053972 47 H 4.501042 8.581256 6.690952 3.842506 2.509439 48 H 3.199726 7.599709 5.770397 3.655830 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845906 10.140893 7.356119 5.430028 42 H 10.993074 12.212246 13.901600 11.573606 9.471818 43 H 9.607859 11.095358 13.061165 11.490793 9.186462 44 H 5.523356 6.715946 8.683782 7.987670 5.781690 45 H 4.825261 5.497368 7.203582 6.322934 4.276796 46 H 5.801265 6.804492 8.360313 6.285751 3.968454 47 H 5.430092 6.938896 8.819472 7.495958 5.128544 48 H 6.718451 8.073488 9.858034 7.989908 5.623946 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181808 6.118636 1.767398 0.000000 46 H 3.373219 6.437551 6.187998 4.651097 4.329903 47 H 4.721966 6.817010 6.074857 4.767973 4.905320 48 H 3.317005 5.104608 4.705760 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4767952095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369480103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000008 -0.000018 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3258. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3258. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3251 2948. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 0.000004766 0.000001664 2 9 0.000002546 0.000003762 0.000001736 3 9 -0.000002059 -0.000001704 -0.000000933 4 8 -0.000000959 -0.000000990 -0.000000424 5 7 0.000004043 -0.000000990 0.000000160 6 7 0.000003974 -0.000003186 -0.000000442 7 7 0.000006105 -0.000002553 -0.000000047 8 7 -0.000001223 0.000000965 0.000000244 9 7 -0.000003322 -0.000006701 -0.000002865 10 6 0.000005318 -0.000004060 -0.000000480 11 6 0.000005463 -0.000000507 0.000000734 12 6 0.000002575 0.000000443 0.000000573 13 6 0.000000476 0.000000798 0.000000295 14 6 -0.000000968 0.000002675 0.000000882 15 6 -0.000003268 0.000002966 0.000000475 16 6 -0.000000948 0.000002659 0.000000743 17 6 -0.000000204 0.000003231 0.000001131 18 6 -0.000001055 0.000001264 0.000000312 19 6 -0.000003008 -0.000005300 -0.000002402 20 6 -0.000001546 -0.000000344 -0.000000396 21 6 -0.000000889 -0.000000299 -0.000000298 22 6 -0.000001394 -0.000001871 -0.000000879 23 6 -0.000002558 -0.000003610 -0.000001716 24 6 -0.000003097 -0.000003773 -0.000001894 25 6 -0.000002585 -0.000002159 -0.000001123 26 6 0.000000180 0.000000875 0.000000280 27 6 -0.000000936 -0.000000463 -0.000000335 28 6 -0.000000893 -0.000000359 -0.000000263 29 6 0.000000137 0.000001180 0.000000454 30 6 0.000001367 0.000002568 0.000001125 31 6 0.000001474 0.000002341 0.000001113 32 1 0.000005606 -0.000005608 -0.000001094 33 1 0.000005889 0.000000717 0.000001201 34 1 -0.000001109 -0.000000998 -0.000000559 35 1 -0.000000038 0.000004091 0.000001459 36 1 -0.000000072 0.000003879 0.000001394 37 1 -0.000000084 0.000001060 0.000000363 38 1 -0.000000936 -0.000001812 -0.000000819 39 1 -0.000003918 -0.000005129 -0.000002437 40 1 -0.000003071 -0.000002241 -0.000001274 41 1 -0.000001799 -0.000001732 -0.000000918 42 1 0.000000133 0.000001263 0.000000471 43 1 0.000002255 0.000003805 0.000001707 44 1 0.000003473 0.000001939 0.000001288 45 1 0.000002637 0.000000055 0.000000412 46 1 -0.000004225 0.000001580 -0.000000079 47 1 -0.000004155 0.000004375 0.000000871 48 1 -0.000003435 0.000003132 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000048 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 21 111 DE= -2.09D-11 DEPred=-2.13D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00210 0.00244 0.00276 0.00307 0.00701 Eigenvalues --- 0.00911 0.01152 0.01426 0.01607 0.01692 Eigenvalues --- 0.01831 0.01892 0.01953 0.02107 0.02126 Eigenvalues --- 0.02184 0.02193 0.02229 0.02244 0.02245 Eigenvalues --- 0.02252 0.02258 0.02272 0.02282 0.02294 Eigenvalues --- 0.02309 0.02315 0.02330 0.02363 0.02505 Eigenvalues --- 0.02633 0.02782 0.03717 0.04039 0.04699 Eigenvalues --- 0.04809 0.04998 0.05446 0.05495 0.05611 Eigenvalues --- 0.05700 0.05947 0.05989 0.06555 0.06943 Eigenvalues --- 0.07667 0.08255 0.08442 0.09622 0.12968 Eigenvalues --- 0.14942 0.15205 0.15904 0.15915 0.15984 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16026 Eigenvalues --- 0.16030 0.16084 0.16114 0.16819 0.17293 Eigenvalues --- 0.19283 0.19870 0.21570 0.22045 0.22152 Eigenvalues --- 0.22783 0.22970 0.23267 0.23853 0.23991 Eigenvalues --- 0.24544 0.24609 0.24756 0.24997 0.25021 Eigenvalues --- 0.25442 0.25686 0.25841 0.26659 0.27392 Eigenvalues --- 0.29633 0.30007 0.30562 0.31417 0.32630 Eigenvalues --- 0.33561 0.34681 0.34906 0.34976 0.35064 Eigenvalues --- 0.35149 0.35188 0.35403 0.35840 0.35946 Eigenvalues --- 0.35962 0.35995 0.36041 0.36068 0.36199 Eigenvalues --- 0.36389 0.36495 0.36682 0.37291 0.38659 Eigenvalues --- 0.39655 0.41352 0.41778 0.42401 0.42811 Eigenvalues --- 0.43105 0.43797 0.46167 0.46220 0.46882 Eigenvalues --- 0.47122 0.47339 0.47615 0.48046 0.48400 Eigenvalues --- 0.48844 0.49421 0.50617 0.52260 0.52952 Eigenvalues --- 0.53438 0.53726 0.54776 0.55687 0.60340 Eigenvalues --- 0.63660 0.68600 1.29101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.23649457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10414396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00001 0.00001 -3.12019 D5 1.23636 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85903 0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94173 0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 0.00000 0.00000 -0.00000 -0.00000 -3.07224 D13 0.08153 -0.00000 0.00000 -0.00000 -0.00000 0.08153 D14 -1.35375 -0.00000 0.00000 -0.00001 -0.00001 -1.35376 D15 2.79100 -0.00000 0.00000 -0.00001 -0.00001 2.79099 D16 0.74363 -0.00000 0.00000 -0.00001 -0.00001 0.74362 D17 1.70188 -0.00000 0.00000 -0.00001 -0.00001 1.70187 D18 -0.43656 -0.00000 0.00000 -0.00001 -0.00001 -0.43657 D19 -2.48392 0.00000 0.00000 -0.00001 -0.00001 -2.48393 D20 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D28 0.01048 -0.00000 0.00000 -0.00000 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0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.746950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102064 6.705073 2 9 0 -1.702572 11.028464 3.033269 3 9 0 2.318842 9.176369 -0.076734 4 8 0 1.178288 8.316406 4.488236 5 7 0 1.080200 11.285402 4.982139 6 7 0 2.363774 11.070286 5.335510 7 7 0 2.163344 13.021399 4.213839 8 7 0 -0.479514 7.325986 6.511637 9 7 0 3.574653 4.013454 12.030597 10 6 0 2.969182 12.138493 4.854037 11 6 0 0.981860 12.445092 4.312206 12 6 0 0.046735 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237821 14 6 0 -1.257051 8.317688 4.394701 15 6 0 -1.259678 7.087757 3.486264 16 6 0 -1.426511 7.894091 5.823188 17 6 0 -2.170215 7.374777 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819455 4.524346 11.314599 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207127 6.275984 10.079607 22 6 0 0.688127 5.664704 10.935352 23 6 0 1.889297 5.153220 10.433611 24 6 0 2.179038 5.260851 9.070834 25 6 0 1.273946 5.871857 8.223251 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175157 1.993053 28 6 0 1.315272 9.632008 0.691721 29 6 0 0.419275 10.535674 0.152277 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541713 2.258276 32 1 0 4.029087 12.288386 4.976024 33 1 0 0.044309 12.819363 3.936171 34 1 0 0.998557 7.859072 5.327148 35 1 0 -2.084888 8.972547 4.124018 36 1 0 -2.727207 7.231674 8.980913 37 1 0 -1.123434 6.682033 10.483728 38 1 0 0.467971 5.586162 11.989922 39 1 0 3.106834 4.864814 8.684376 40 1 0 1.491695 5.950071 7.168666 41 1 0 1.938783 8.470470 2.379795 42 1 0 0.529075 10.867678 -0.869145 43 1 0 -1.335775 11.712370 0.596523 44 1 0 -0.907789 10.831032 5.207133 45 1 0 0.197760 9.919860 6.242131 46 1 0 -0.407909 6.452239 3.720862 47 1 0 -2.174114 6.514473 3.626850 48 1 0 -1.195169 7.385550 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381502 3.407042 5.619115 3.011395 0.000000 6 N 6.197991 4.673033 5.734223 3.115623 1.348595 7 N 7.487620 4.506756 5.763458 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522063 9 N 9.328762 12.570259 13.221960 9.008062 10.429971 10 C 7.361427 5.135431 5.788750 4.236681 2.076638 11 C 6.298615 3.293735 5.633371 4.137103 1.342893 12 C 3.966376 2.905167 5.892344 2.415087 1.442020 13 C 3.993396 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822978 15 C 3.753262 3.991307 5.464711 2.908128 5.033180 16 C 1.731539 4.205252 7.104997 2.957267 4.300227 17 C 1.712111 6.241042 9.475706 4.993797 5.949921 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172122 11.460048 12.314804 7.979498 9.425335 20 C 3.975685 7.546536 9.492249 4.775285 6.240491 21 C 4.688788 8.629791 10.860203 6.111148 7.261933 22 C 6.060153 9.845216 11.672919 6.988354 8.196750 23 C 6.749430 10.108663 11.262219 6.771910 8.244807 24 C 6.283861 9.207847 9.951322 5.598046 7.363429 25 C 4.971694 7.898492 8.994518 4.464898 6.312592 26 C 5.203094 2.364142 3.615168 2.348882 2.871532 27 C 6.352062 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780325 4.372403 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279840 6.181717 6.175755 4.913412 3.114795 33 H 6.212957 2.659726 5.877781 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130215 10.549190 6.050925 6.849764 37 H 4.411150 8.645010 11.383951 6.626842 7.504299 38 H 6.754001 10.702875 12.724759 8.014617 9.053463 39 H 7.106636 9.646553 9.796299 5.765446 7.683603 40 H 4.914378 7.286627 7.974270 3.589216 5.780657 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498979 5.744434 5.025223 44 H 3.697055 2.323003 6.408456 3.345426 2.051628 45 H 3.623204 3.890638 6.706700 2.570730 2.056936 46 H 4.224718 4.805286 5.410895 2.565152 5.211983 47 H 3.539183 4.577205 6.402256 3.902249 5.932043 48 H 4.648326 3.725419 4.679276 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685978 0.000000 9 N 9.802516 12.009853 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857527 0.000000 11 C 2.201574 1.318223 5.760065 11.721291 2.082555 12 C 2.439448 3.586973 3.289168 9.912114 3.467110 13 C 3.200927 4.418588 2.955140 9.963443 4.225022 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692948 6.888727 3.133416 10.287261 6.727853 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457460 8.095964 2.300788 7.744512 7.710878 18 C 5.734994 7.614980 1.376318 6.843998 7.039710 19 C 8.877302 11.092843 6.465356 1.159305 9.986817 20 C 6.213902 8.285748 2.455674 5.377982 7.509305 21 C 7.218125 9.248080 3.729223 4.819468 8.471395 22 C 7.961554 10.073527 4.867493 3.501175 9.170362 23 C 7.824796 10.033389 5.070902 2.586476 9.005100 24 C 6.909147 9.155149 4.228731 3.501991 8.106027 25 C 6.045696 8.245142 2.849339 4.821079 7.314107 26 C 3.629068 4.166223 4.411394 11.314362 4.264333 27 C 4.008867 4.540348 5.169765 11.529890 4.474943 28 C 4.973206 4.961101 6.512329 12.854691 5.132521 29 C 5.561726 5.071183 7.179930 13.913672 5.583692 30 C 5.291036 4.729132 6.659036 13.743798 5.410224 31 C 4.375676 4.264054 5.336796 12.506180 4.771146 32 H 2.094341 2.144582 6.878299 10.883383 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489381 5.407939 1.967712 8.146244 4.735044 35 H 5.065453 5.869305 3.314984 10.914991 6.008308 36 H 7.344522 8.953401 3.340411 7.705255 8.576528 37 H 7.610620 9.502735 4.075146 5.620155 8.843975 38 H 8.828980 10.891487 5.825489 3.482319 10.005496 39 H 7.090481 9.349104 4.862103 3.484375 8.221731 40 H 5.507957 7.693230 2.492086 5.632724 6.770306 41 H 3.959282 4.911731 4.922411 10.755420 4.542906 42 H 6.473400 5.757263 8.248441 14.921773 6.350111 43 H 6.046233 5.200228 7.413645 14.632966 6.069651 44 H 3.282811 3.900794 3.764372 10.636321 4.106706 45 H 2.614777 4.194881 2.694349 8.932826 3.811813 46 H 5.622782 7.071650 2.925234 9.532061 6.709868 47 H 6.653374 7.842078 3.442706 10.484578 7.719397 48 H 5.883877 6.795912 4.133237 11.228426 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529050 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644127 4.772843 3.903955 4.683448 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730726 8.837639 8.883711 8.882135 9.192020 20 C 7.543903 5.242761 5.251221 4.913000 5.438429 21 C 8.528452 6.307828 6.508908 6.130990 6.725995 22 C 9.482931 7.379759 7.568367 7.321349 7.829938 23 C 9.563808 7.549684 7.587104 7.508781 7.869187 24 C 8.700063 6.689632 6.544537 6.558748 6.808067 25 C 7.654345 5.489420 5.290313 5.200560 5.507877 26 C 3.286689 2.527580 1.516864 2.516092 3.004562 27 C 4.015944 3.635034 2.525562 3.555353 3.568937 28 C 4.597013 4.770495 3.793368 4.696419 4.573080 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384336 3.832071 4.406299 4.702613 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698121 4.708383 5.895262 34 H 4.697016 2.633769 1.919648 2.483456 3.013870 35 H 4.636693 2.754301 2.157624 1.089690 2.154098 36 H 7.920463 5.584583 5.822671 4.937016 5.689070 37 H 8.702459 6.484972 6.814024 6.306304 7.010541 38 H 10.308071 8.251563 8.534808 8.253745 8.806348 39 H 9.005110 7.135518 6.874239 7.026175 7.143407 40 H 7.113691 4.984609 4.556750 4.566847 4.735448 41 H 4.521895 3.892938 2.721754 3.781078 3.655999 42 H 5.435039 6.152906 5.413376 6.115617 6.037966 43 H 4.440114 5.042626 4.676277 5.094725 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211857 46 H 6.180245 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496410 3.708590 1.398779 22 C 5.964569 4.392818 3.763966 2.446795 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791507 24 C 5.520973 4.937976 3.753349 2.446846 2.417524 25 C 4.140315 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189093 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882606 8.742266 29 C 6.522585 8.911162 8.508714 12.903270 9.519751 30 C 5.828405 8.133701 7.910524 12.685552 9.047989 31 C 4.499299 6.780693 6.560070 11.429128 7.715332 32 H 7.056278 8.494474 7.725618 10.095596 8.029961 33 H 5.475623 7.186622 7.019939 11.443336 8.012816 34 H 2.475528 4.219766 3.209166 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825099 2.719394 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557684 9.809165 44 H 3.045359 4.662970 4.600183 9.537703 5.744846 45 H 2.630116 3.928216 3.453821 7.855876 4.313808 46 H 2.745226 4.783696 4.141551 8.473341 5.015223 47 H 2.699288 4.527021 4.395812 9.380715 5.560380 48 H 3.427760 5.713926 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002527 7.889291 6.678368 27 C 8.708339 9.621393 9.373714 8.144686 7.051952 28 C 10.085287 11.002944 10.737479 9.490134 8.418099 29 C 10.820778 11.835258 11.697761 10.510052 9.360677 30 C 10.278907 11.387218 11.410099 10.320396 9.088993 31 C 8.922688 10.050312 10.128463 9.088328 7.828926 32 H 8.952154 9.515711 9.234422 8.341247 7.701112 33 H 8.978911 10.029565 10.217165 9.383653 8.255841 34 H 5.152252 6.030221 5.847308 4.707385 3.523106 35 H 6.801947 8.063852 8.378089 7.511907 6.140013 36 H 2.910545 4.235532 5.267107 5.288050 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710370 7.424917 6.429680 42 H 11.895411 12.901255 12.738034 11.530918 10.401189 43 H 10.988950 12.147503 12.255278 11.215612 9.954357 44 H 6.706742 7.877206 8.208368 7.448731 6.200834 45 H 5.307352 6.353985 6.568916 5.799430 4.633502 46 H 6.364355 7.339644 7.212878 6.060850 4.841177 47 H 6.750110 7.894854 8.043401 7.082263 5.781779 48 H 7.781493 8.868914 8.852956 7.736330 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269702 33 H 3.384829 4.294059 4.722398 4.435504 3.549186 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324814 9.154256 10.513470 11.134154 10.469984 38 H 10.034883 10.648207 12.030634 12.830818 12.334604 39 H 8.106745 8.179963 9.477255 10.591428 10.541777 40 H 5.850916 6.104244 7.452423 8.450300 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996332 4.612018 5.523570 5.913407 5.448335 48 H 2.664197 3.039436 3.796023 4.215350 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378310 5.239265 0.000000 35 H 2.802890 7.007239 4.400768 3.492132 0.000000 36 H 7.762246 9.341145 8.022032 5.255944 5.199293 37 H 9.095766 9.397578 9.049915 5.698999 6.827647 38 H 10.983205 10.334221 10.833356 7.059759 8.936282 39 H 9.382307 8.349362 9.757016 4.968037 8.038925 40 H 7.071532 7.170793 7.728592 2.697899 5.585445 41 H 3.358203 5.068161 4.992416 3.153526 4.414106 42 H 3.376697 6.959490 5.209139 6.904069 5.946091 43 H 2.129267 6.949358 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544660 3.532860 2.452074 45 H 4.131225 4.678889 3.707846 2.392763 3.254887 46 H 4.353083 7.437942 6.386794 2.556851 3.053973 47 H 4.501039 8.581261 6.690943 3.842500 2.509436 48 H 3.199728 7.599714 5.770387 3.655815 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767167 4.285359 4.942161 2.466542 0.000000 41 H 8.178071 8.845870 10.140862 7.356143 5.430064 42 H 10.993068 12.212213 13.901574 11.573633 9.471848 43 H 9.607847 11.095324 13.061144 11.490830 9.186498 44 H 5.523321 6.715888 8.683755 7.987751 5.781774 45 H 4.825216 5.497293 7.203544 6.323034 4.276910 46 H 5.801276 6.804494 8.360300 6.285683 3.968378 47 H 5.430127 6.938932 8.819487 7.495888 5.128466 48 H 6.718469 8.073494 9.858027 7.989855 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437562 6.188005 4.651098 4.329900 47 H 4.721969 6.817008 6.074853 4.767972 4.905318 48 H 3.317000 5.104610 4.705764 4.427636 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770153546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371681483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000004719 0.000001726 2 9 0.000002550 0.000003767 0.000001733 3 9 -0.000002085 -0.000001702 -0.000000913 4 8 -0.000000814 -0.000001006 -0.000000544 5 7 0.000004116 -0.000001259 0.000000340 6 7 0.000003742 -0.000003072 -0.000000542 7 7 0.000006461 -0.000002539 0.000000121 8 7 -0.000001276 0.000001083 0.000000074 9 7 -0.000003397 -0.000006619 -0.000002943 10 6 0.000005246 -0.000003877 -0.000000643 11 6 0.000005469 -0.000000745 0.000000713 12 6 0.000002721 0.000000604 0.000000577 13 6 0.000000169 0.000000571 0.000000297 14 6 -0.000000855 0.000002868 0.000000853 15 6 -0.000003380 0.000002969 0.000000491 16 6 -0.000000736 0.000002536 0.000000845 17 6 -0.000000454 0.000003218 0.000001120 18 6 -0.000001010 0.000001351 0.000000277 19 6 -0.000002992 -0.000005328 -0.000002372 20 6 -0.000001483 -0.000000412 -0.000000377 21 6 -0.000000965 -0.000000325 -0.000000214 22 6 -0.000001429 -0.000001911 -0.000000923 23 6 -0.000002399 -0.000003694 -0.000001692 24 6 -0.000003058 -0.000003754 -0.000001757 25 6 -0.000002586 -0.000002092 -0.000001210 26 6 0.000000251 0.000000842 0.000000359 27 6 -0.000000887 -0.000000531 -0.000000311 28 6 -0.000000842 -0.000000369 -0.000000315 29 6 0.000000171 0.000001166 0.000000438 30 6 0.000001329 0.000002597 0.000001157 31 6 0.000001338 0.000002476 0.000001061 32 1 0.000005562 -0.000005630 -0.000001113 33 1 0.000005771 0.000000856 0.000001182 34 1 -0.000001127 -0.000001015 -0.000000497 35 1 -0.000000026 0.000004100 0.000001457 36 1 -0.000000079 0.000003916 0.000001372 37 1 -0.000000076 0.000000980 0.000000357 38 1 -0.000000959 -0.000001837 -0.000000788 39 1 -0.000003896 -0.000005090 -0.000002448 40 1 -0.000003039 -0.000002210 -0.000001273 41 1 -0.000001802 -0.000001738 -0.000000907 42 1 0.000000136 0.000001267 0.000000461 43 1 0.000002273 0.000003797 0.000001716 44 1 0.000003398 0.000001984 0.000001272 45 1 0.000002629 0.000000022 0.000000416 46 1 -0.000004159 0.000001575 -0.000000067 47 1 -0.000004135 0.000004364 0.000000877 48 1 -0.000003446 0.000003129 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000043 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 21 112 DE= -2.27D-12 DEPred=-2.75D-11 R= 8.28D-02 Trust test= 8.28D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00253 0.00282 0.00329 0.00702 Eigenvalues --- 0.00914 0.01150 0.01418 0.01608 0.01691 Eigenvalues --- 0.01836 0.01887 0.01951 0.02106 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02243 0.02244 Eigenvalues --- 0.02252 0.02258 0.02274 0.02282 0.02295 Eigenvalues --- 0.02311 0.02315 0.02330 0.02353 0.02507 Eigenvalues --- 0.02629 0.02781 0.03720 0.04049 0.04701 Eigenvalues --- 0.04845 0.04993 0.05451 0.05497 0.05616 Eigenvalues --- 0.05701 0.05936 0.06009 0.06560 0.06937 Eigenvalues --- 0.07676 0.08265 0.08439 0.09632 0.12961 Eigenvalues --- 0.14942 0.15266 0.15904 0.15922 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16014 0.16027 Eigenvalues --- 0.16030 0.16084 0.16122 0.16834 0.17303 Eigenvalues --- 0.19295 0.19880 0.21606 0.22044 0.22162 Eigenvalues --- 0.22779 0.22969 0.23235 0.23857 0.23987 Eigenvalues --- 0.24541 0.24585 0.24755 0.24996 0.25022 Eigenvalues --- 0.25437 0.25698 0.25837 0.26686 0.27437 Eigenvalues --- 0.29671 0.30006 0.30570 0.31434 0.32672 Eigenvalues --- 0.33564 0.34699 0.34909 0.34977 0.35066 Eigenvalues --- 0.35153 0.35192 0.35406 0.35840 0.35947 Eigenvalues --- 0.35962 0.35995 0.36041 0.36066 0.36204 Eigenvalues --- 0.36394 0.36496 0.36694 0.37314 0.38647 Eigenvalues --- 0.39633 0.41376 0.41841 0.42402 0.42806 Eigenvalues --- 0.43108 0.43796 0.46165 0.46213 0.46860 Eigenvalues --- 0.47105 0.47337 0.47616 0.48067 0.48409 Eigenvalues --- 0.48845 0.49480 0.50651 0.52263 0.52977 Eigenvalues --- 0.53446 0.53727 0.54793 0.55702 0.60344 Eigenvalues --- 0.63667 0.68648 1.29085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.47908295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53813 0.46187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.000622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102047 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176359 -0.076742 4 8 0 1.178284 8.316397 4.488230 5 7 0 1.080214 11.285394 4.982137 6 7 0 2.363789 11.070269 5.335498 7 7 0 2.163362 13.021388 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013480 12.030607 10 6 0 2.969199 12.138475 4.854026 11 6 0 0.981875 12.445087 4.312210 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170224 7.374759 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524367 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275949 10.079602 22 6 0 0.688109 5.664677 10.935349 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179059 5.260899 9.070846 25 6 0 1.273965 5.871899 8.223262 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315263 9.632003 0.691716 29 6 0 0.419269 10.535675 0.152276 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029106 12.288361 4.976006 33 1 0 0.044323 12.819365 3.936182 34 1 0 0.998555 7.859067 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231649 8.980905 37 1 0 -1.123472 6.681965 10.483717 38 1 0 0.467938 5.586107 11.989914 39 1 0 3.106871 4.864893 8.684394 40 1 0 1.491730 5.950138 7.168682 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529067 10.867680 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 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6.241049 9.475708 4.993803 5.949937 18 C 2.538531 6.273897 8.763289 4.101128 5.465135 19 C 8.172122 11.460042 12.314808 7.979497 9.425320 20 C 3.975685 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629800 10.860213 6.111161 7.261954 22 C 6.060152 9.845221 11.672930 6.988364 8.196764 23 C 6.749431 10.108658 11.262223 6.771910 8.244795 24 C 6.283862 9.207833 9.951318 5.598035 7.363393 25 C 4.971696 7.898477 8.994512 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831206 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279862 6.181712 6.175749 4.913411 3.114795 33 H 6.212976 2.659727 5.877790 4.676253 2.126066 34 H 4.143984 4.754264 5.716675 0.972230 3.444621 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050931 6.849784 37 H 4.411150 8.645030 11.383968 6.626863 7.504344 38 H 6.754000 10.702887 12.724774 8.014633 9.053490 39 H 7.106638 9.646530 9.796288 5.765425 7.683546 40 H 4.914381 7.286603 7.974256 3.589185 5.780595 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266501 2.557343 4.498979 5.744434 5.025222 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623227 3.890638 6.706699 2.570729 2.056936 46 H 4.224706 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648316 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802499 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289162 9.912101 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287276 6.727852 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457480 8.095982 2.300788 7.744513 7.710898 18 C 5.735000 7.614984 1.376318 6.843999 7.039716 19 C 8.877287 11.092825 6.465357 1.159305 9.986800 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218153 9.248105 3.729225 4.819468 8.471424 22 C 7.961574 10.073544 4.867495 3.501175 9.170383 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909105 9.155107 4.228731 3.501991 8.105983 25 C 6.045655 8.245102 2.849338 4.821079 7.314065 26 C 3.629064 4.166224 4.411393 11.314360 4.264330 27 C 4.008862 4.540350 5.169765 11.529891 4.474940 28 C 4.973201 4.961102 6.512329 12.854693 5.132517 29 C 5.561720 5.071183 7.179929 13.913672 5.583687 30 C 5.291031 4.729131 6.659035 13.743794 5.410219 31 C 4.375671 4.264052 5.336795 12.506176 4.771142 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089707 12.471031 3.140215 34 H 3.489377 5.407937 1.967711 8.146243 4.735041 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344546 8.953423 3.340411 7.705257 8.576553 37 H 7.610674 9.502786 4.075150 5.620155 8.844031 38 H 8.829017 10.891521 5.825491 3.482319 10.005535 39 H 7.090414 9.349037 4.862102 3.484376 8.221658 40 H 5.507884 7.693163 2.492084 5.632723 6.770233 41 H 3.959278 4.911734 4.922411 10.755423 4.542905 42 H 6.473395 5.757263 8.248441 14.921773 6.350106 43 H 6.046228 5.200225 7.413643 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636305 4.106706 45 H 2.614778 4.194881 2.694341 8.932810 3.811813 46 H 5.622781 7.071652 2.925243 9.532079 6.709868 47 H 6.653372 7.842077 3.442716 10.484598 7.719396 48 H 5.883873 6.795910 4.133243 11.228441 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683442 18 C 6.702960 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837627 8.883708 8.882138 9.192034 20 C 7.543898 5.242757 5.251221 4.913001 5.438436 21 C 8.528472 6.307844 6.508918 6.130994 6.725996 22 C 9.482944 7.379768 7.568375 7.321352 7.829943 23 C 9.563794 7.549674 7.587102 7.508783 7.869199 24 C 8.700025 6.689603 6.544524 6.558749 6.808086 25 C 7.654309 5.489390 5.290299 5.200560 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822678 4.937015 5.689063 37 H 8.702503 6.485006 6.814044 6.306309 7.010536 38 H 10.308097 8.251582 8.534821 8.253749 8.806349 39 H 9.005051 7.135475 6.874217 7.026174 7.143432 40 H 7.113631 4.984559 4.556723 4.566846 4.735476 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115616 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780699 6.560072 11.429125 7.715332 32 H 7.056282 8.494495 7.725625 10.095579 8.029962 33 H 5.475625 7.186634 7.019940 11.443319 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662982 4.600183 9.537688 5.744840 45 H 2.630121 3.928234 3.453825 7.855861 4.313803 46 H 2.745225 4.783690 4.141554 8.473358 5.015232 47 H 2.699288 4.527011 4.395815 9.380734 5.560389 48 H 3.427760 5.713921 5.375400 10.150864 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002526 7.889280 6.678357 27 C 8.708349 9.621403 9.373716 8.144678 7.051943 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820787 11.835267 11.697761 10.510043 9.360669 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128461 9.088316 7.828914 32 H 8.952186 9.515735 9.234410 8.341200 7.701069 33 H 8.978927 10.029574 10.217151 9.383618 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289029 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901264 12.738035 11.530910 10.401181 43 H 10.988959 12.147510 12.255275 11.215601 9.954346 44 H 6.706754 7.877212 8.208356 7.448703 6.200806 45 H 5.307371 6.353995 6.568903 5.799396 4.633467 46 H 6.364357 7.339650 7.212893 6.060874 4.841200 47 H 6.750107 7.894857 8.043418 7.082292 5.781808 48 H 7.781495 8.868919 8.852968 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145817 5.725061 6.274647 6.269695 33 H 3.384834 4.294067 4.722406 4.435512 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324833 9.154275 10.513488 11.134172 10.470003 38 H 10.034896 10.648221 12.030648 12.830832 12.334617 39 H 8.106726 8.179947 9.477241 10.591412 10.541759 40 H 5.850893 6.104224 7.452405 8.450282 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485750 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007236 4.400767 3.492132 0.000000 36 H 7.762252 9.341171 8.022048 5.255949 5.199292 37 H 9.095786 9.397639 9.049953 5.699018 6.827652 38 H 10.983218 10.334265 10.833377 7.059773 8.936285 39 H 9.382287 8.349284 9.756964 4.968018 8.038921 40 H 7.071509 7.170717 7.728539 2.697867 5.585442 41 H 3.358203 5.068158 4.992423 3.153527 4.414106 42 H 3.376697 6.959483 5.209147 6.904070 5.946091 43 H 2.129267 6.949351 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532857 2.452072 45 H 4.131225 4.678890 3.707845 2.392759 3.254887 46 H 4.353082 7.437942 6.386797 2.556857 3.053972 47 H 4.501037 8.581260 6.690944 3.842505 2.509436 48 H 3.199725 7.599710 5.770389 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845889 10.140877 7.356129 5.430044 42 H 10.993070 12.212230 13.901587 11.573618 9.471831 43 H 9.607852 11.095342 13.061156 11.490810 9.186478 44 H 5.523336 6.715918 8.683770 7.987710 5.781730 45 H 4.825237 5.497333 7.203566 6.322985 4.276852 46 H 5.801268 6.804489 8.360302 6.285714 3.968414 47 H 5.430114 6.938918 8.819483 7.495927 5.128509 48 H 6.718462 8.073491 9.858029 7.989877 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074849 4.767971 4.905320 48 H 3.316998 5.104606 4.705760 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769202944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370730910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000006 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3079 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004735 0.000001670 2 9 0.000002548 0.000003771 0.000001750 3 9 -0.000002029 -0.000001726 -0.000000958 4 8 -0.000000857 -0.000001085 -0.000000518 5 7 0.000003959 -0.000000958 0.000000208 6 7 0.000003962 -0.000003156 -0.000000452 7 7 0.000006206 -0.000002539 0.000000085 8 7 -0.000001292 0.000000984 0.000000184 9 7 -0.000003339 -0.000006693 -0.000002881 10 6 0.000005320 -0.000003961 -0.000000549 11 6 0.000005471 -0.000000719 0.000000598 12 6 0.000002618 0.000000452 0.000000601 13 6 0.000000281 0.000000784 0.000000289 14 6 -0.000000907 0.000002724 0.000000834 15 6 -0.000003327 0.000002961 0.000000524 16 6 -0.000000819 0.000002678 0.000000783 17 6 -0.000000273 0.000003234 0.000001096 18 6 -0.000001038 0.000001288 0.000000379 19 6 -0.000003026 -0.000005266 -0.000002421 20 6 -0.000001546 -0.000000371 -0.000000421 21 6 -0.000000899 -0.000000306 -0.000000263 22 6 -0.000001385 -0.000001907 -0.000000906 23 6 -0.000002505 -0.000003641 -0.000001684 24 6 -0.000003082 -0.000003770 -0.000001824 25 6 -0.000002599 -0.000002158 -0.000001144 26 6 0.000000236 0.000000895 0.000000339 27 6 -0.000000929 -0.000000512 -0.000000311 28 6 -0.000000966 -0.000000320 -0.000000250 29 6 0.000000201 0.000001175 0.000000444 30 6 0.000001357 0.000002572 0.000001154 31 6 0.000001406 0.000002363 0.000001075 32 1 0.000005596 -0.000005622 -0.000001116 33 1 0.000005880 0.000000814 0.000001245 34 1 -0.000001101 -0.000000999 -0.000000536 35 1 -0.000000044 0.000004088 0.000001457 36 1 -0.000000058 0.000003892 0.000001379 37 1 -0.000000081 0.000001038 0.000000359 38 1 -0.000000941 -0.000001810 -0.000000816 39 1 -0.000003912 -0.000005116 -0.000002442 40 1 -0.000003053 -0.000002231 -0.000001288 41 1 -0.000001786 -0.000001731 -0.000000904 42 1 0.000000135 0.000001262 0.000000477 43 1 0.000002256 0.000003803 0.000001712 44 1 0.000003469 0.000001994 0.000001261 45 1 0.000002611 0.000000023 0.000000419 46 1 -0.000004188 0.000001588 -0.000000103 47 1 -0.000004137 0.000004356 0.000000896 48 1 -0.000003442 0.000003121 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 113 DE= 2.50D-11 DEPred=-2.00D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00214 0.00241 0.00279 0.00320 0.00708 Eigenvalues --- 0.00909 0.01151 0.01424 0.01610 0.01692 Eigenvalues --- 0.01832 0.01890 0.01953 0.02106 0.02126 Eigenvalues --- 0.02184 0.02193 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02273 0.02282 0.02294 Eigenvalues --- 0.02310 0.02315 0.02330 0.02363 0.02497 Eigenvalues --- 0.02632 0.02784 0.03719 0.04040 0.04701 Eigenvalues --- 0.04817 0.04995 0.05452 0.05500 0.05607 Eigenvalues --- 0.05700 0.05954 0.05992 0.06580 0.06945 Eigenvalues --- 0.07675 0.08262 0.08442 0.09614 0.12971 Eigenvalues --- 0.14901 0.15190 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16026 Eigenvalues --- 0.16028 0.16083 0.16114 0.16814 0.17299 Eigenvalues --- 0.19267 0.19903 0.21536 0.22045 0.22159 Eigenvalues --- 0.22775 0.22969 0.23261 0.23854 0.23987 Eigenvalues --- 0.24545 0.24607 0.24749 0.24996 0.25020 Eigenvalues --- 0.25435 0.25706 0.25838 0.26671 0.27434 Eigenvalues --- 0.29623 0.30006 0.30563 0.31438 0.32583 Eigenvalues --- 0.33560 0.34686 0.34913 0.34977 0.35067 Eigenvalues --- 0.35141 0.35193 0.35403 0.35840 0.35944 Eigenvalues --- 0.35960 0.35994 0.36041 0.36067 0.36195 Eigenvalues --- 0.36391 0.36493 0.36697 0.37286 0.38637 Eigenvalues --- 0.39615 0.41375 0.41778 0.42402 0.42809 Eigenvalues --- 0.43108 0.43785 0.46158 0.46204 0.46850 Eigenvalues --- 0.47110 0.47334 0.47611 0.48053 0.48405 Eigenvalues --- 0.48846 0.49371 0.50634 0.52266 0.52945 Eigenvalues --- 0.53440 0.53732 0.54791 0.55682 0.60339 Eigenvalues --- 0.63662 0.68650 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.92093539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13734535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 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D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.087713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902064 8.102063 6.705073 2 9 0 -1.702571 11.028465 3.033270 3 9 0 2.318841 9.176367 -0.076734 4 8 0 1.178288 8.316405 4.488235 5 7 0 1.080202 11.285401 4.982139 6 7 0 2.363776 11.070285 5.335508 7 7 0 2.163345 13.021398 4.213839 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574654 4.013456 12.030598 10 6 0 2.969183 12.138492 4.854036 11 6 0 0.981860 12.445092 4.312207 12 6 0 0.046737 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237821 14 6 0 -1.257051 8.317688 4.394702 15 6 0 -1.259680 7.087758 3.486264 16 6 0 -1.426512 7.894092 5.823188 17 6 0 -2.170216 7.374776 8.071373 18 6 0 -0.876676 7.028125 7.795301 19 6 0 2.819456 4.524348 11.314600 20 6 0 0.069478 6.386036 8.712873 21 6 0 -0.207130 6.275979 10.079606 22 6 0 0.688125 5.664701 10.935351 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179040 5.260856 9.070835 25 6 0 1.273948 5.871863 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175156 1.993053 28 6 0 1.315272 9.632006 0.691720 29 6 0 0.419274 10.535673 0.152276 30 6 0 -0.609691 11.000302 0.959592 31 6 0 -0.701805 10.541714 2.258277 32 1 0 4.029089 12.288385 4.976021 33 1 0 0.044309 12.819363 3.936173 34 1 0 0.998557 7.859071 5.327148 35 1 0 -2.084888 8.972549 4.124019 36 1 0 -2.727208 7.231673 8.980913 37 1 0 -1.123439 6.682024 10.483727 38 1 0 0.467967 5.586155 11.989921 39 1 0 3.106838 4.864823 8.684377 40 1 0 1.491699 5.950080 7.168668 41 1 0 1.938782 8.470468 2.379794 42 1 0 0.529074 10.867678 -0.869145 43 1 0 -1.335774 11.712371 0.596524 44 1 0 -0.907787 10.831031 5.207135 45 1 0 0.197763 9.919859 6.242131 46 1 0 -0.407913 6.452238 3.720862 47 1 0 -2.174117 6.514475 3.626849 48 1 0 -1.195170 7.385551 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381504 3.407041 5.619115 3.011396 0.000000 6 N 6.197993 4.673032 5.734222 3.115623 1.348595 7 N 7.487621 4.506754 5.763460 4.814831 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522062 9 N 9.328762 12.570257 13.221959 9.008062 10.429969 10 C 7.361429 5.135430 5.788750 4.236682 2.076638 11 C 6.298616 3.293734 5.633372 4.137104 1.342893 12 C 3.966378 2.905167 5.892345 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753261 3.991307 5.464710 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300228 17 C 1.712111 6.241043 9.475706 4.993798 5.949922 18 C 2.538531 6.273896 8.763288 4.101125 5.465131 19 C 8.172122 11.460047 12.314803 7.979497 9.425333 20 C 3.975685 7.546536 9.492249 4.775285 6.240491 21 C 4.688788 8.629793 10.860204 6.111150 7.261936 22 C 6.060153 9.845217 11.672920 6.988355 8.196752 23 C 6.749431 10.108663 11.262219 6.771909 8.244806 24 C 6.283861 9.207845 9.951321 5.598045 7.363425 25 C 4.971694 7.898490 8.994517 4.464895 6.312587 26 C 5.203095 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020336 4.603983 29 C 7.739049 3.611813 2.347022 4.929685 4.932189 30 C 6.831201 2.344210 3.602362 4.780324 4.372402 31 C 5.528745 1.356124 4.054720 3.668715 3.338869 32 H 8.279842 6.181715 6.175754 4.913413 3.114795 33 H 6.212957 2.659725 5.877784 4.676250 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843828 2.358536 6.089392 3.348357 4.012910 36 H 2.442868 7.130215 10.549190 6.050925 6.849765 37 H 4.411151 8.645013 11.383953 6.626845 7.504305 38 H 6.754001 10.702877 12.724761 8.014619 9.053467 39 H 7.106636 9.646549 9.796297 5.765443 7.683596 40 H 4.914378 7.286624 7.974268 3.589212 5.780649 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892008 43 H 7.266495 2.557342 4.498979 5.744434 5.025223 44 H 3.697056 2.323004 6.408457 3.345426 2.051628 45 H 3.623206 3.890639 6.706699 2.570729 2.056936 46 H 4.224716 4.805286 5.410896 2.565153 5.211983 47 H 3.539181 4.577204 6.402255 3.902250 5.932043 48 H 4.648326 3.725419 4.679275 3.269538 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685978 0.000000 9 N 9.802514 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857525 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439448 3.586973 3.289167 9.912112 3.467110 13 C 3.200927 4.418588 2.955140 9.963442 4.225022 14 C 4.644598 5.818652 2.463626 10.008931 5.715819 15 C 5.692948 6.888727 3.133417 10.287262 6.727853 16 C 4.969136 6.462689 1.301350 8.865829 6.186787 17 C 6.457463 8.095965 2.300788 7.744512 7.710880 18 C 5.734995 7.614980 1.376318 6.843998 7.039711 19 C 8.877301 11.092842 6.465356 1.159306 9.986816 20 C 6.213903 8.285748 2.455674 5.377982 7.509306 21 C 7.218129 9.248084 3.729223 4.819468 8.471400 22 C 7.961557 10.073530 4.867494 3.501175 9.170366 23 C 7.824796 10.033388 5.070902 2.586476 9.005100 24 C 6.909143 9.155144 4.228731 3.501991 8.106022 25 C 6.045692 8.245137 2.849339 4.821079 7.314102 26 C 3.629067 4.166224 4.411394 11.314361 4.264333 27 C 4.008867 4.540349 5.169765 11.529889 4.474943 28 C 4.973205 4.961102 6.512329 12.854690 5.132520 29 C 5.561725 5.071184 7.179929 13.913672 5.583691 30 C 5.291034 4.729132 6.659036 13.743797 5.410223 31 C 4.375674 4.264053 5.336796 12.506179 4.771145 32 H 2.094341 2.144582 6.878300 10.883382 1.077380 33 H 3.224491 2.146679 6.089712 12.471049 3.140215 34 H 3.489382 5.407939 1.967712 8.146243 4.735045 35 H 5.065453 5.869304 3.314984 10.914990 6.008308 36 H 7.344524 8.953403 3.340411 7.705256 8.576530 37 H 7.610628 9.502742 4.075147 5.620155 8.843982 38 H 8.828986 10.891492 5.825489 3.482319 10.005502 39 H 7.090474 9.349097 4.862103 3.484375 8.221723 40 H 5.507948 7.693222 2.492086 5.632723 6.770298 41 H 3.959281 4.911733 4.922411 10.755420 4.542907 42 H 6.473399 5.757263 8.248441 14.921772 6.350110 43 H 6.046232 5.200227 7.413645 14.632965 6.069650 44 H 3.282811 3.900794 3.764370 10.636318 4.106706 45 H 2.614777 4.194881 2.694348 8.932824 3.811812 46 H 5.622783 7.071652 2.925234 9.532062 6.709869 47 H 6.653374 7.842078 3.442708 10.484582 7.719397 48 H 5.883876 6.795911 4.133237 11.228426 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644128 4.772844 3.903955 4.683447 18 C 6.702957 4.263322 4.239466 3.656738 4.326436 19 C 10.730724 8.837637 8.883711 8.882135 9.192021 20 C 7.543902 5.242760 5.251221 4.913000 5.438430 21 C 8.528455 6.307830 6.508909 6.130991 6.725995 22 C 9.482933 7.379760 7.568368 7.321349 7.829939 23 C 9.563807 7.549683 7.587104 7.508781 7.869188 24 C 8.700058 6.689628 6.544535 6.558748 6.808069 25 C 7.654341 5.489415 5.290311 5.200560 5.507879 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555353 3.568936 28 C 4.597014 4.770495 3.793368 4.696419 4.573079 29 C 4.611659 5.105912 4.334036 5.072248 5.081583 30 C 3.982522 4.384337 3.832071 4.406299 4.702612 31 C 3.267447 3.082452 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698122 4.708382 5.895262 34 H 4.697017 2.633769 1.919648 2.483456 3.013870 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920463 5.584584 5.822671 4.937016 5.689070 37 H 8.702465 6.484976 6.814026 6.306305 7.010540 38 H 10.308074 8.251565 8.534809 8.253746 8.806348 39 H 9.005103 7.135512 6.874236 7.026174 7.143410 40 H 7.113683 4.984602 4.556746 4.566847 4.735452 41 H 4.521897 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037965 43 H 4.440114 5.042627 4.676277 5.094725 5.453755 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173879 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195683 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467761 7.876909 11.882605 8.742266 29 C 6.522585 8.911162 8.508714 12.903269 9.519751 30 C 5.828405 8.133702 7.910524 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429127 7.715332 32 H 7.056279 8.494476 7.725620 10.095596 8.029962 33 H 5.475622 7.186622 7.019938 11.443334 8.012815 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825100 2.719394 2.721822 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755723 4.031657 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682418 8.600891 13.557683 9.809165 44 H 3.045359 4.662969 4.600181 9.537700 5.744844 45 H 2.630117 3.928218 3.453822 7.855873 4.313807 46 H 2.745225 4.783695 4.141550 8.473342 5.015223 47 H 2.699289 4.527022 4.395814 9.380718 5.560383 48 H 3.427760 5.713926 5.375398 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054904 9.002526 7.889290 6.678367 27 C 8.708340 9.621394 9.373714 8.144685 7.051951 28 C 10.085288 11.002945 10.737479 9.490133 8.418098 29 C 10.820779 11.835259 11.697760 10.510050 9.360676 30 C 10.278908 11.387219 11.410098 10.320394 9.088991 31 C 8.922690 10.050313 10.128463 9.088327 7.828924 32 H 8.952159 9.515716 9.234422 8.341243 7.701108 33 H 8.978913 10.029566 10.217163 9.383649 8.255836 34 H 5.152254 6.030222 5.847308 4.707383 3.523104 35 H 6.801947 8.063852 8.378088 7.511906 6.140012 36 H 2.910545 4.235532 5.267107 5.288051 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710370 7.424915 6.429678 42 H 11.895413 12.901256 12.738034 11.530916 10.401187 43 H 10.988951 12.147504 12.255277 11.215611 9.954355 44 H 6.706743 7.877206 8.208365 7.448727 6.200830 45 H 5.307355 6.353987 6.568914 5.799425 4.633497 46 H 6.364355 7.339644 7.212879 6.060852 4.841179 47 H 6.750111 7.894856 8.043404 7.082268 5.781784 48 H 7.781493 8.868914 8.852956 7.736332 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725066 6.274653 6.269700 33 H 3.384830 4.294061 4.722400 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235090 8.257741 9.529636 9.937887 9.111972 37 H 8.324816 9.154259 10.513473 11.134157 10.469987 38 H 10.034884 10.648208 12.030635 12.830820 12.334606 39 H 8.106742 8.179960 9.477252 10.591425 10.541774 40 H 5.850913 6.104241 7.452420 8.450297 8.274855 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360029 3.612581 4.717625 5.485753 5.324492 47 H 3.996331 4.612018 5.523569 5.913406 5.448333 48 H 2.664196 3.039435 3.796022 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378311 5.239265 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762246 9.341148 8.022032 5.255944 5.199292 37 H 9.095769 9.397587 9.049919 5.699001 6.827648 38 H 10.983207 10.334228 10.833358 7.059761 8.936283 39 H 9.382304 8.349354 9.757010 4.968034 8.038924 40 H 7.071528 7.170785 7.728585 2.697895 5.585444 41 H 3.358203 5.068162 4.992417 3.153526 4.414106 42 H 3.376697 6.959488 5.209141 6.904069 5.946091 43 H 2.129267 6.949356 3.779328 6.532674 4.528909 44 H 2.970168 5.152673 2.544661 3.532860 2.452073 45 H 4.131225 4.678889 3.707845 2.392762 3.254887 46 H 4.353084 7.437944 6.386795 2.556852 3.053973 47 H 4.501038 8.581262 6.690942 3.842501 2.509436 48 H 3.199727 7.599713 5.770387 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687324 2.449923 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845873 10.140863 7.356141 5.430061 42 H 10.993068 12.212215 13.901575 11.573630 9.471845 43 H 9.607847 11.095327 13.061145 11.490827 9.186495 44 H 5.523321 6.715891 8.683756 7.987745 5.781768 45 H 4.825218 5.497298 7.203547 6.323027 4.276902 46 H 5.801274 6.804493 8.360299 6.285686 3.968382 47 H 5.430127 6.938932 8.819487 7.495894 5.128473 48 H 6.718468 8.073494 9.858027 7.989856 5.623894 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373232 6.437563 6.188006 4.651097 4.329900 47 H 4.721969 6.817006 6.074851 4.767971 4.905319 48 H 3.316998 5.104609 4.705763 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770343836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371871771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000005 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004717 0.000001698 2 9 0.000002549 0.000003769 0.000001760 3 9 -0.000002083 -0.000001709 -0.000000918 4 8 -0.000000837 -0.000001065 -0.000000535 5 7 0.000004102 -0.000001143 0.000000302 6 7 0.000003829 -0.000003096 -0.000000528 7 7 0.000006382 -0.000002510 0.000000082 8 7 -0.000001293 0.000001070 0.000000125 9 7 -0.000003343 -0.000006679 -0.000002880 10 6 0.000005238 -0.000003958 -0.000000576 11 6 0.000005452 -0.000000725 0.000000676 12 6 0.000002675 0.000000552 0.000000597 13 6 0.000000219 0.000000669 0.000000327 14 6 -0.000000876 0.000002784 0.000000830 15 6 -0.000003336 0.000002955 0.000000508 16 6 -0.000000691 0.000002583 0.000000897 17 6 -0.000000391 0.000003232 0.000001115 18 6 -0.000001020 0.000001342 0.000000210 19 6 -0.000003205 -0.000005149 -0.000002596 20 6 -0.000001502 -0.000000399 -0.000000401 21 6 -0.000000938 -0.000000344 -0.000000154 22 6 -0.000001270 -0.000001991 -0.000000964 23 6 -0.000002370 -0.000003719 -0.000001629 24 6 -0.000003088 -0.000003757 -0.000001620 25 6 -0.000002514 -0.000002151 -0.000001183 26 6 0.000000263 0.000000850 0.000000372 27 6 -0.000000880 -0.000000535 -0.000000345 28 6 -0.000000892 -0.000000347 -0.000000305 29 6 0.000000188 0.000001163 0.000000455 30 6 0.000001360 0.000002592 0.000001119 31 6 0.000001325 0.000002454 0.000001059 32 1 0.000005581 -0.000005628 -0.000001123 33 1 0.000005799 0.000000852 0.000001205 34 1 -0.000001118 -0.000001004 -0.000000511 35 1 -0.000000045 0.000004111 0.000001448 36 1 -0.000000080 0.000003898 0.000001382 37 1 -0.000000110 0.000000991 0.000000347 38 1 -0.000000980 -0.000001836 -0.000000833 39 1 -0.000003922 -0.000005059 -0.000002451 40 1 -0.000003046 -0.000002192 -0.000001280 41 1 -0.000001800 -0.000001737 -0.000000906 42 1 0.000000133 0.000001264 0.000000474 43 1 0.000002270 0.000003800 0.000001719 44 1 0.000003433 0.000001991 0.000001261 45 1 0.000002609 0.000000020 0.000000413 46 1 -0.000004181 0.000001589 -0.000000087 47 1 -0.000004144 0.000004356 0.000000890 48 1 -0.000003448 0.000003132 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006679 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000055 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 21 114 DE= -2.46D-11 DEPred=-5.09D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00258 0.00284 0.00372 0.00707 Eigenvalues --- 0.00916 0.01152 0.01416 0.01605 0.01691 Eigenvalues --- 0.01833 0.01886 0.01951 0.02106 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02243 0.02244 Eigenvalues --- 0.02252 0.02258 0.02276 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02332 0.02353 0.02503 Eigenvalues --- 0.02628 0.02782 0.03721 0.04054 0.04700 Eigenvalues --- 0.04843 0.04989 0.05450 0.05498 0.05612 Eigenvalues --- 0.05701 0.05931 0.06029 0.06589 0.06935 Eigenvalues --- 0.07649 0.08268 0.08466 0.09631 0.12956 Eigenvalues --- 0.14937 0.15274 0.15904 0.15921 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16026 Eigenvalues --- 0.16030 0.16083 0.16121 0.16825 0.17316 Eigenvalues --- 0.19288 0.19858 0.21679 0.22045 0.22165 Eigenvalues --- 0.22766 0.22969 0.23223 0.23863 0.23987 Eigenvalues --- 0.24539 0.24587 0.24761 0.24996 0.25021 Eigenvalues --- 0.25437 0.25700 0.25835 0.26696 0.27411 Eigenvalues --- 0.29665 0.30008 0.30551 0.31451 0.32614 Eigenvalues --- 0.33574 0.34716 0.34913 0.34977 0.35067 Eigenvalues --- 0.35149 0.35196 0.35402 0.35841 0.35946 Eigenvalues --- 0.35961 0.35995 0.36041 0.36067 0.36202 Eigenvalues --- 0.36391 0.36495 0.36691 0.37347 0.38633 Eigenvalues --- 0.39596 0.41389 0.42004 0.42457 0.42807 Eigenvalues --- 0.43111 0.43796 0.46161 0.46207 0.46878 Eigenvalues --- 0.47105 0.47337 0.47613 0.48057 0.48413 Eigenvalues --- 0.48846 0.49457 0.50661 0.52257 0.53001 Eigenvalues --- 0.53484 0.53733 0.54788 0.55692 0.60341 Eigenvalues --- 0.63670 0.68642 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.54932883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59198420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00001 0.00001 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92665 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00001 -0.00001 2.15021 A41 2.14722 0.00000 0.00000 0.00001 0.00001 2.14723 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00002 -0.00002 3.13315 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00001 -0.00001 -3.12019 D5 1.23638 0.00000 0.00000 -0.00002 -0.00002 1.23635 D6 -0.85902 -0.00000 0.00000 -0.00002 -0.00002 -0.85904 D7 -2.94172 0.00000 0.00000 -0.00002 -0.00002 -2.94174 D8 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 0.00000 0.00000 -3.13762 D12 -3.07224 0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 0.00000 0.00000 0.00001 0.00001 0.08154 D14 -1.35376 0.00000 0.00000 0.00001 0.00001 -1.35374 D15 2.79099 0.00000 0.00000 0.00002 0.00002 2.79100 D16 0.74362 0.00000 0.00000 0.00002 0.00002 0.74364 D17 1.70188 0.00000 0.00000 0.00001 0.00001 1.70189 D18 -0.43657 0.00000 0.00000 0.00001 0.00001 -0.43655 D19 -2.48393 -0.00000 0.00000 0.00001 0.00001 -2.48392 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00000 3.13061 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 -0.00001 -0.00001 3.13470 D26 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00000 0.00002 0.00002 -3.13886 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01048 D29 -3.13889 0.00000 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0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.761619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902096 8.101991 6.705049 2 9 0 -1.702551 11.028498 3.033298 3 9 0 2.318794 9.176348 -0.076762 4 8 0 1.178276 8.316375 4.488212 5 7 0 1.080244 11.285372 4.982134 6 7 0 2.363822 11.070225 5.335470 7 7 0 2.163403 13.021360 4.213837 8 7 0 -0.479515 7.326004 6.511644 9 7 0 3.574677 4.013551 12.030638 10 6 0 2.969239 12.138429 4.854000 11 6 0 0.981910 12.445074 4.312221 12 6 0 0.046767 10.313264 5.239725 13 6 0 0.063703 9.133607 4.237816 14 6 0 -1.257063 8.317701 4.394705 15 6 0 -1.259724 7.087779 3.486255 16 6 0 -1.426520 7.894089 5.823188 17 6 0 -2.170247 7.374705 8.071349 18 6 0 -0.876690 7.028104 7.795295 19 6 0 2.819473 4.524423 11.314631 20 6 0 0.069471 6.386037 8.712875 21 6 0 -0.207186 6.275893 10.079592 22 6 0 0.688076 5.664638 10.935346 23 6 0 1.889307 5.153270 10.433633 24 6 0 2.179099 5.260990 9.070874 25 6 0 1.273999 5.871971 8.223282 26 6 0 0.190963 9.630618 2.810350 27 6 0 1.220294 9.175142 1.993037 28 6 0 1.315242 9.632001 0.691707 29 6 0 0.419256 10.535689 0.152279 30 6 0 -0.609693 11.000331 0.959609 31 6 0 -0.701803 10.541734 2.258291 32 1 0 4.029150 12.288298 4.975963 33 1 0 0.044357 12.819373 3.936217 34 1 0 0.998553 7.859055 5.327133 35 1 0 -2.084893 8.972577 4.124038 36 1 0 -2.727251 7.231571 8.980877 37 1 0 -1.123543 6.681849 10.483694 38 1 0 0.467877 5.586026 11.989902 39 1 0 3.106942 4.865043 8.684437 40 1 0 1.491791 5.950253 7.168711 41 1 0 1.938749 8.470439 2.379765 42 1 0 0.529052 10.867699 -0.869141 43 1 0 -1.335766 11.712416 0.596553 44 1 0 -0.907749 10.831033 5.207152 45 1 0 0.197798 9.919836 6.242131 46 1 0 -0.407953 6.452253 3.720824 47 1 0 -2.174159 6.514499 3.626859 48 1 0 -1.195240 7.385582 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846143 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648631 4.215631 4.783233 0.000000 5 N 5.381578 3.407036 5.619112 3.011398 0.000000 6 N 6.198069 4.673021 5.734200 3.115615 1.348595 7 N 7.487697 4.506747 5.763463 4.814836 2.185673 8 N 2.551168 5.225243 7.393335 2.797031 4.522040 9 N 9.328764 12.570232 13.221983 9.008064 10.429908 10 C 7.361507 5.135419 5.788732 4.236679 2.076638 11 C 6.298690 3.293731 5.633383 4.137111 1.342893 12 C 3.966446 2.905166 5.892344 2.415088 1.442020 13 C 3.993424 2.856769 4.868557 1.404578 2.493483 14 C 2.844355 3.065992 5.789478 2.437134 3.822977 15 C 3.753219 3.991307 5.464705 2.908128 5.033180 16 C 1.731540 4.205258 7.104996 2.957270 4.300237 17 C 1.712111 6.241065 9.475712 4.993818 5.949980 18 C 2.538531 6.273899 8.763296 4.101137 5.465144 19 C 8.172123 11.460025 12.314825 7.979501 9.425278 20 C 3.975686 7.546529 9.492261 4.775294 6.240479 21 C 4.688785 8.629810 10.860236 6.111186 7.261985 22 C 6.060151 9.845224 11.672954 6.988386 8.196778 23 C 6.749432 10.108644 11.262238 6.771914 8.244762 24 C 6.283865 9.207805 9.951321 5.598019 7.363318 25 C 4.971699 7.898452 8.994511 4.464865 6.312487 26 C 5.203115 2.364142 3.615168 2.348881 2.871528 27 C 6.352072 3.613875 2.343240 2.639156 3.661610 28 C 7.502477 4.066980 1.343608 4.020334 4.603979 29 C 7.739061 3.611814 2.347022 4.929683 4.932183 30 C 6.831221 2.344210 3.602363 4.780324 4.372396 31 C 5.528770 1.356124 4.054720 3.668715 3.338864 32 H 8.279921 6.181703 6.175725 4.913407 3.114795 33 H 6.213027 2.659734 5.877814 4.676266 2.126067 34 H 4.144000 4.754262 5.716676 0.972230 3.444612 35 H 2.843829 2.358539 6.089393 3.348357 4.012909 36 H 2.442866 7.130242 10.549197 6.050949 6.849837 37 H 4.411146 8.645056 11.383999 6.626903 7.504416 38 H 6.753997 10.702897 12.724806 8.014663 9.053527 39 H 7.106641 9.646490 9.796281 5.765392 7.683435 40 H 4.914388 7.286565 7.974240 3.589137 5.780483 41 H 6.502124 4.497759 2.584041 2.246687 3.928512 42 H 8.763006 4.498326 2.586834 5.969252 5.892001 43 H 7.266518 2.557343 4.498979 5.744433 5.025215 44 H 3.697132 2.323003 6.408456 3.345427 2.051627 45 H 3.623286 3.890638 6.706698 2.570731 2.056937 46 H 4.224689 4.805277 5.410868 2.565142 5.211974 47 H 3.539107 4.577217 6.402256 3.902244 5.932044 48 H 4.648282 3.725414 4.679284 3.269554 5.180951 6 7 8 9 10 6 N 0.000000 7 N 2.259459 0.000000 8 N 4.846354 6.685956 0.000000 9 N 9.802454 12.009776 7.607109 0.000000 10 C 1.318864 1.356005 6.148262 10.857455 0.000000 11 C 2.201574 1.318223 5.760043 11.721219 2.082555 12 C 2.439448 3.586974 3.289144 9.912065 3.467111 13 C 3.200919 4.418590 2.955132 9.963432 4.225018 14 C 4.644593 5.818652 2.463630 10.008940 5.715816 15 C 5.692940 6.888727 3.133442 10.287312 6.727847 16 C 4.969145 6.462698 1.301349 8.865832 6.186796 17 C 6.457530 8.096026 2.300788 7.744513 7.710948 18 C 5.735015 7.614993 1.376318 6.843999 7.039730 19 C 8.877247 11.092775 6.465359 1.159306 9.986755 20 C 6.213899 8.285736 2.455676 5.377983 7.509300 21 C 7.218199 9.248140 3.729228 4.819467 8.471470 22 C 7.961602 10.073561 4.867498 3.501174 9.170411 23 C 7.824755 10.033336 5.070906 2.586476 9.005054 24 C 6.909022 9.155021 4.228732 3.501991 8.105894 25 C 6.045579 8.245026 2.849338 4.821079 7.313986 26 C 3.629051 4.166224 4.411391 11.314357 4.264321 27 C 4.008847 4.540352 5.169766 11.529899 4.474929 28 C 4.973183 4.961102 6.512330 12.854703 5.132502 29 C 5.561702 5.071179 7.179930 13.913676 5.583670 30 C 5.291015 4.729125 6.659033 13.743789 5.410204 31 C 4.375659 4.264048 5.336792 12.506167 4.771131 32 H 2.094341 2.144582 6.878281 10.883310 1.077380 33 H 3.224491 2.146678 6.089693 12.470978 3.140214 34 H 3.489362 5.407930 1.967713 8.146244 4.735029 35 H 5.065448 5.869303 3.314981 10.914989 6.008304 36 H 7.344609 8.953481 3.340410 7.705257 8.576617 37 H 7.610767 9.502869 4.075154 5.620153 8.844127 38 H 8.829072 10.891565 5.825494 3.482318 10.005593 39 H 7.090281 9.348906 4.862102 3.484376 8.221517 40 H 5.507752 7.693043 2.492083 5.632722 6.770101 41 H 3.959263 4.911738 4.922414 10.755438 4.542896 42 H 6.473376 5.757258 8.248442 14.921778 6.350087 43 H 6.046213 5.200217 7.413641 14.632952 6.069630 44 H 3.282812 3.900792 3.764347 10.636267 4.106706 45 H 2.614783 4.194881 2.694319 8.932768 3.811817 46 H 5.622765 7.071641 2.925277 9.532136 6.709852 47 H 6.653365 7.842081 3.442724 10.484625 7.719392 48 H 5.883876 6.795919 4.133264 11.228488 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560365 0.000000 15 C 5.865812 3.896836 2.549846 1.529051 0.000000 16 C 5.366099 2.891956 2.504111 1.499575 2.477744 17 C 7.055195 4.644177 4.772865 3.903954 4.683425 18 C 6.702966 4.263330 4.239473 3.656741 4.326443 19 C 10.730661 8.837594 8.883702 8.882144 9.192068 20 C 7.543887 5.242748 5.251222 4.913004 5.438452 21 C 8.528499 6.307865 6.508936 6.130999 6.726001 22 C 9.482954 7.379776 7.568387 7.321358 7.829956 23 C 9.563757 7.549647 7.587098 7.508789 7.869230 24 C 8.699948 6.689545 6.544502 6.558753 6.808130 25 C 7.654240 5.489335 5.290276 5.200564 5.507937 26 C 3.286696 2.527580 1.516864 2.516091 3.004559 27 C 4.015955 3.635034 2.525562 3.555350 3.568932 28 C 4.597023 4.770494 3.793368 4.696417 4.573075 29 C 4.611664 5.105911 4.334036 5.072248 5.081580 30 C 3.982524 4.384335 3.832071 4.406300 4.702611 31 C 3.267449 3.082451 2.547026 3.133513 3.707961 32 H 3.122628 4.453056 5.120714 6.636834 7.565503 33 H 1.077257 2.824840 3.698135 4.708392 5.895275 34 H 4.697009 2.633758 1.919646 2.483462 3.013887 35 H 4.636693 2.754300 2.157623 1.089691 2.154098 36 H 7.920532 5.584642 5.822696 4.937013 5.689041 37 H 8.702572 6.485060 6.814078 6.306316 7.010526 38 H 10.308130 8.251606 8.534842 8.253756 8.806355 39 H 9.004937 7.135392 6.874182 7.026178 7.143488 40 H 7.113523 4.984471 4.556679 4.566850 4.735534 41 H 4.521908 3.892938 2.721754 3.781075 3.655994 42 H 5.435044 6.152904 5.413376 6.115617 6.037962 43 H 4.440112 5.042625 4.676277 5.094727 5.453754 44 H 2.641370 1.086391 2.182793 2.664382 4.134892 45 H 3.273561 1.087388 2.157177 2.845424 4.211861 46 H 6.180240 4.173875 2.771173 2.157545 1.088315 47 H 6.752941 4.686626 3.498717 2.163837 1.088398 48 H 5.817125 4.236193 2.805023 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714054 3.015632 2.496411 3.708589 1.398779 22 C 5.964572 4.392814 3.763967 2.446794 2.417118 23 C 6.305791 5.195685 4.257530 1.427171 2.791509 24 C 5.520975 4.937981 3.753350 2.446846 2.417524 25 C 4.140315 3.760867 2.478967 3.709557 1.398160 26 C 3.835229 6.192138 5.723866 10.261827 6.736607 27 C 4.828745 7.189104 6.532481 10.539387 7.366121 28 C 6.072042 8.467770 7.876916 11.882617 8.742275 29 C 6.522587 8.911173 8.508720 12.903273 9.519757 30 C 5.828409 8.133716 7.910530 12.685545 9.047990 31 C 4.499303 6.780711 6.560076 11.429117 7.715332 32 H 7.056288 8.494548 7.725642 10.095534 8.029961 33 H 5.475633 7.186668 7.019943 11.443271 8.012796 34 H 2.475535 4.219788 3.209180 7.091238 3.807391 35 H 2.117475 4.259312 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825105 2.719384 2.721822 4.570811 2.155594 38 H 6.851588 5.051152 4.634887 2.667019 3.396711 39 H 6.157446 5.875628 4.619386 2.667693 3.397125 40 H 3.755725 4.031668 2.676579 4.580871 2.144142 41 H 4.849162 7.104830 6.271761 9.807066 6.924393 42 H 7.579834 9.970937 9.580764 13.925785 10.588274 43 H 6.473451 8.682434 8.600896 13.557671 9.809164 44 H 3.045368 4.663017 4.600187 9.537653 5.744828 45 H 2.630128 3.928279 3.453832 7.855821 4.313790 46 H 2.745233 4.783688 4.141574 8.473412 5.015267 47 H 2.699276 4.526970 4.395802 9.380757 5.560390 48 H 3.427758 5.713904 5.375407 10.150908 6.475476 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015895 9.054925 9.002525 7.889265 6.678340 27 C 8.708370 9.621423 9.373723 8.144671 7.051934 28 C 10.085317 11.002974 10.737490 9.490123 8.418085 29 C 10.820805 11.835283 11.697765 10.510035 9.360659 30 C 10.278931 11.387236 11.410094 10.320369 9.088967 31 C 8.922712 10.050328 10.128455 9.088297 7.828895 32 H 8.952240 9.515771 9.234377 8.341106 7.700987 33 H 8.978945 10.029576 10.217112 9.383548 8.255745 34 H 5.152287 6.030249 5.847311 4.707358 3.523074 35 H 6.801948 8.063853 8.378088 7.511903 6.140009 36 H 2.910535 4.235526 5.267109 5.288058 4.293304 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289052 9.090360 8.710386 7.424908 6.429667 42 H 11.895439 12.901280 12.738041 11.530904 10.401173 43 H 10.988971 12.147517 12.255269 11.215582 9.954329 44 H 6.706769 7.877213 8.208326 7.448648 6.200755 45 H 5.307395 6.354003 6.568869 5.799327 4.633398 46 H 6.364380 7.339683 7.212944 6.060939 4.841262 47 H 6.750087 7.894848 8.043436 7.082333 5.781846 48 H 7.781505 8.868939 8.853007 7.736400 6.466837 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145801 5.725039 6.274624 6.269676 33 H 3.384852 4.294088 4.722429 4.435533 3.549211 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037526 36 H 7.235109 8.257753 9.529646 9.937899 9.111989 37 H 8.324865 9.154307 10.513519 11.134201 10.470030 38 H 10.034918 10.648249 12.030676 12.830855 12.334635 39 H 8.106697 8.179928 9.477226 10.591392 10.541731 40 H 5.850859 6.104197 7.452384 8.450259 8.274810 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896578 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234492 4.261353 45 H 3.443953 4.433381 5.669104 6.124917 5.452022 46 H 3.360010 3.612556 4.717599 5.485730 5.324474 47 H 3.996335 4.612018 5.523573 5.913415 5.448345 48 H 2.664203 3.039446 3.796030 4.215352 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728713 0.000000 33 H 2.925719 4.152311 0.000000 34 H 4.416534 5.378294 5.239265 0.000000 35 H 2.802892 7.007233 4.400775 3.492135 0.000000 36 H 7.762267 9.341241 8.022090 5.255967 5.199290 37 H 9.095814 9.397745 9.050007 5.699054 6.827653 38 H 10.983235 10.334334 10.833398 7.059799 8.936284 39 H 9.382255 8.349130 9.756863 4.967987 8.038919 40 H 7.071477 7.170576 7.728447 2.697817 5.585441 41 H 3.358203 5.068143 4.992443 3.153528 4.414105 42 H 3.376697 6.959456 5.209167 6.904070 5.946093 43 H 2.129267 6.949331 3.779345 6.532674 4.528914 44 H 2.970167 5.152674 2.544656 3.532851 2.452073 45 H 4.131225 4.678895 3.707842 2.392749 3.254887 46 H 4.353068 7.437922 6.386798 2.556869 3.053972 47 H 4.501048 8.581252 6.690960 3.842508 2.509443 48 H 3.199727 7.599712 5.770407 3.655843 2.478263 36 37 38 39 40 36 H 0.000000 37 H 2.265509 0.000000 38 H 4.687312 2.449920 0.000000 39 H 6.302867 4.943188 4.290755 0.000000 40 H 4.767183 4.285361 4.942160 2.466539 0.000000 41 H 8.178082 8.845922 10.140909 7.356115 5.430019 42 H 10.993079 12.212258 13.901611 11.573601 9.471811 43 H 9.607866 11.095368 13.061171 11.490780 9.186450 44 H 5.523379 6.715965 8.683786 7.987633 5.781654 45 H 4.825289 5.497396 7.203592 6.322888 4.276747 46 H 5.801262 6.804498 8.360328 6.285792 3.968496 47 H 5.430066 6.938875 8.819462 7.495987 5.128575 48 H 6.718438 8.073486 9.858042 7.989943 5.623979 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713561 0.000000 45 H 4.477670 7.181807 6.118636 1.767398 0.000000 46 H 3.373206 6.437539 6.187990 4.651095 4.329903 47 H 4.721965 6.817017 6.074866 4.767975 4.905318 48 H 3.317014 5.104611 4.705759 4.427636 4.775944 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389739 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4765532407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4367060490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 -0.000029 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3033 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004778 0.000001743 2 9 0.000002559 0.000003733 0.000001724 3 9 -0.000002134 -0.000001663 -0.000000866 4 8 -0.000001067 -0.000000869 -0.000000312 5 7 0.000004185 -0.000001332 0.000000230 6 7 0.000003760 -0.000003036 -0.000000498 7 7 0.000006322 -0.000002567 -0.000000154 8 7 -0.000001084 0.000000961 0.000000126 9 7 -0.000003333 -0.000006642 -0.000002927 10 6 0.000005280 -0.000004077 -0.000000513 11 6 0.000005511 -0.000000327 0.000001032 12 6 0.000002698 0.000000559 0.000000503 13 6 0.000000612 0.000000653 0.000000316 14 6 -0.000001102 0.000002633 0.000000897 15 6 -0.000003206 0.000003039 0.000000440 16 6 -0.000001005 0.000002641 0.000000708 17 6 -0.000000380 0.000003291 0.000001225 18 6 -0.000001061 0.000001297 0.000000156 19 6 -0.000002995 -0.000005393 -0.000002279 20 6 -0.000001508 -0.000000387 -0.000000286 21 6 -0.000000988 -0.000000255 -0.000000293 22 6 -0.000001413 -0.000001870 -0.000000827 23 6 -0.000002459 -0.000003654 -0.000001735 24 6 -0.000003066 -0.000003776 -0.000001904 25 6 -0.000002559 -0.000002117 -0.000001220 26 6 0.000000112 0.000000791 0.000000277 27 6 -0.000000897 -0.000000436 -0.000000397 28 6 -0.000000694 -0.000000451 -0.000000330 29 6 0.000000023 0.000001199 0.000000480 30 6 0.000001352 0.000002590 0.000001077 31 6 0.000001454 0.000002424 0.000001143 32 1 0.000005564 -0.000005607 -0.000001083 33 1 0.000005743 0.000000668 0.000001080 34 1 -0.000001120 -0.000001009 -0.000000579 35 1 -0.000000016 0.000004069 0.000001451 36 1 -0.000000079 0.000003866 0.000001386 37 1 -0.000000060 0.000001051 0.000000351 38 1 -0.000000944 -0.000001818 -0.000000784 39 1 -0.000003911 -0.000005135 -0.000002441 40 1 -0.000003106 -0.000002227 -0.000001266 41 1 -0.000001811 -0.000001747 -0.000000924 42 1 0.000000138 0.000001268 0.000000447 43 1 0.000002273 0.000003795 0.000001712 44 1 0.000003388 0.000001903 0.000001317 45 1 0.000002655 0.000000089 0.000000427 46 1 -0.000004234 0.000001539 -0.000000044 47 1 -0.000004172 0.000004405 0.000000838 48 1 -0.000003419 0.000003152 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000065 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 115 DE= 1.11D-10 DEPred=-4.76D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00204 0.00243 0.00284 0.00378 0.00708 Eigenvalues --- 0.00932 0.01156 0.01425 0.01614 0.01691 Eigenvalues --- 0.01834 0.01890 0.01952 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02245 Eigenvalues --- 0.02252 0.02258 0.02276 0.02282 0.02294 Eigenvalues --- 0.02311 0.02316 0.02333 0.02364 0.02509 Eigenvalues --- 0.02637 0.02782 0.03726 0.04060 0.04675 Eigenvalues --- 0.04793 0.04993 0.05449 0.05500 0.05608 Eigenvalues --- 0.05700 0.05953 0.06028 0.06575 0.06943 Eigenvalues --- 0.07662 0.08200 0.08416 0.09614 0.12982 Eigenvalues --- 0.14939 0.15242 0.15904 0.15920 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16014 0.16027 Eigenvalues --- 0.16030 0.16084 0.16124 0.16829 0.17301 Eigenvalues --- 0.19296 0.19943 0.21738 0.22041 0.22149 Eigenvalues --- 0.22784 0.22972 0.23247 0.23872 0.23987 Eigenvalues --- 0.24540 0.24577 0.24771 0.24998 0.25021 Eigenvalues --- 0.25430 0.25694 0.25829 0.26699 0.27372 Eigenvalues --- 0.29661 0.30007 0.30555 0.31453 0.32669 Eigenvalues --- 0.33567 0.34718 0.34893 0.34977 0.35067 Eigenvalues --- 0.35137 0.35193 0.35404 0.35841 0.35944 Eigenvalues --- 0.35959 0.35995 0.36042 0.36067 0.36204 Eigenvalues --- 0.36392 0.36497 0.36691 0.37358 0.38619 Eigenvalues --- 0.39619 0.41345 0.42034 0.42441 0.42815 Eigenvalues --- 0.43117 0.43812 0.46161 0.46184 0.46802 Eigenvalues --- 0.47110 0.47328 0.47614 0.48062 0.48415 Eigenvalues --- 0.48846 0.49493 0.50644 0.52237 0.53003 Eigenvalues --- 0.53466 0.53732 0.54772 0.55663 0.60338 Eigenvalues --- 0.63673 0.68644 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.10900586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49368 0.50632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 -0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -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 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.435590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902078 8.102033 6.705064 2 9 0 -1.702560 11.028481 3.033283 3 9 0 2.318817 9.176353 -0.076748 4 8 0 1.178282 8.316391 4.488225 5 7 0 1.080223 11.285388 4.982135 6 7 0 2.363799 11.070257 5.335489 7 7 0 2.163374 13.021380 4.213835 8 7 0 -0.479515 7.325997 6.511642 9 7 0 3.574665 4.013498 12.030616 10 6 0 2.969211 12.138462 4.854017 11 6 0 0.981885 12.445084 4.312213 12 6 0 0.046752 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237819 14 6 0 -1.257057 8.317696 4.394705 15 6 0 -1.259703 7.087769 3.486260 16 6 0 -1.426516 7.894092 5.823189 17 6 0 -2.170230 7.374745 8.071363 18 6 0 -0.876682 7.028117 7.795300 19 6 0 2.819463 4.524381 11.314614 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207161 6.275928 10.079598 22 6 0 0.688097 5.664660 10.935347 23 6 0 1.889302 5.153243 10.433621 24 6 0 2.179073 5.260930 9.070855 25 6 0 1.273977 5.871925 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220307 9.175148 1.993045 28 6 0 1.315256 9.632000 0.691713 29 6 0 0.419265 10.535677 0.152277 30 6 0 -0.609692 11.000314 0.959599 31 6 0 -0.701804 10.541723 2.258283 32 1 0 4.029119 12.288344 4.975991 33 1 0 0.044333 12.819367 3.936191 34 1 0 0.998554 7.859063 5.327142 35 1 0 -2.084890 8.972565 4.124029 36 1 0 -2.727228 7.231629 8.980898 37 1 0 -1.123497 6.681922 10.483710 38 1 0 0.467915 5.586073 11.989909 39 1 0 3.106896 4.864946 8.684408 40 1 0 1.491752 5.950181 7.168692 41 1 0 1.938766 8.470452 2.379780 42 1 0 0.529061 10.867683 -0.869144 43 1 0 -1.335771 11.712390 0.596536 44 1 0 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6.241054 9.475709 4.993807 5.949950 18 C 2.538531 6.273897 8.763291 4.101130 5.465138 19 C 8.172122 11.460037 12.314813 7.979498 9.425309 20 C 3.975686 7.546533 9.492254 4.775289 6.240486 21 C 4.688787 8.629805 10.860221 6.111169 7.261968 22 C 6.060152 9.845224 11.672938 6.988371 8.196773 23 C 6.749432 10.108655 11.262227 6.771911 8.244787 24 C 6.283863 9.207823 9.951317 5.598028 7.363369 25 C 4.971697 7.898468 8.994510 4.464876 6.312533 26 C 5.203104 2.364142 3.615168 2.348882 2.871530 27 C 6.352067 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343607 4.020335 4.603982 29 C 7.739054 3.611813 2.347022 4.929685 4.932187 30 C 6.831210 2.344210 3.602362 4.780324 4.372400 31 C 5.528757 1.356124 4.054720 3.668715 3.338866 32 H 8.279879 6.181709 6.175742 4.913410 3.114795 33 H 6.212989 2.659728 5.877798 4.676257 2.126066 34 H 4.143988 4.754263 5.716675 0.972230 3.444619 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130228 10.549193 6.050936 6.849799 37 H 4.411149 8.645042 11.383979 6.626878 7.504372 38 H 6.753999 10.702893 12.724785 8.014643 9.053508 39 H 7.106639 9.646515 9.796283 5.765412 7.683509 40 H 4.914383 7.286589 7.974248 3.589166 5.780555 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892006 43 H 7.266506 2.557343 4.498978 5.744434 5.025220 44 H 3.697091 2.323004 6.408457 3.345426 2.051628 45 H 3.623244 3.890638 6.706699 2.570729 2.056936 46 H 4.224699 4.805284 5.410889 2.565153 5.211983 47 H 3.539149 4.577205 6.402251 3.902250 5.932043 48 H 4.648308 3.725416 4.679272 3.269541 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685968 0.000000 9 N 9.802488 12.009818 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857495 0.000000 11 C 2.201574 1.318223 5.760055 11.721258 2.082555 12 C 2.439447 3.586973 3.289157 9.912091 3.467110 13 C 3.200923 4.418589 2.955136 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008936 5.715817 15 C 5.692945 6.888726 3.133429 10.287286 6.727850 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457495 8.095995 2.300788 7.744513 7.710913 18 C 5.735005 7.614987 1.376318 6.843999 7.039721 19 C 8.877278 11.092813 6.465357 1.159306 9.986790 20 C 6.213902 8.285744 2.455675 5.377983 7.509304 21 C 7.218172 9.248121 3.729227 4.819467 8.471444 22 C 7.961588 10.073554 4.867497 3.501174 9.170397 23 C 7.824778 10.033366 5.070904 2.586476 9.005081 24 C 6.909079 9.155079 4.228731 3.501991 8.105955 25 C 6.045630 8.245077 2.849338 4.821079 7.314039 26 C 3.629060 4.166224 4.411392 11.314359 4.264327 27 C 4.008858 4.540351 5.169765 11.529894 4.474937 28 C 4.973196 4.961103 6.512329 12.854696 5.132513 29 C 5.561715 5.071183 7.179929 13.913673 5.583682 30 C 5.291026 4.729129 6.659034 13.743793 5.410215 31 C 4.375667 4.264050 5.336794 12.506174 4.771138 32 H 2.094341 2.144582 6.878291 10.883351 1.077380 33 H 3.224491 2.146679 6.089703 12.471018 3.140215 34 H 3.489374 5.407936 1.967711 8.146243 4.735039 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344565 8.953440 3.340411 7.705257 8.576572 37 H 7.610709 9.502819 4.075152 5.620154 8.844068 38 H 8.829041 10.891542 5.825493 3.482318 10.005560 39 H 7.090370 9.348994 4.862101 3.484376 8.221612 40 H 5.507838 7.693121 2.492083 5.632723 6.770187 41 H 3.959274 4.911736 4.922412 10.755428 4.542902 42 H 6.473389 5.757262 8.248441 14.921775 6.350101 43 H 6.046224 5.200223 7.413643 14.632959 6.069641 44 H 3.282812 3.900794 3.764359 10.636295 4.106707 45 H 2.614779 4.194881 2.694335 8.932799 3.811814 46 H 5.622779 7.071651 2.925251 9.532094 6.709866 47 H 6.653371 7.842077 3.442721 10.484610 7.719395 48 H 5.883871 6.795910 4.133248 11.228452 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055167 4.644151 4.772854 3.903954 4.683437 18 C 6.702962 4.263326 4.239469 3.656740 4.326440 19 C 10.730696 8.837618 8.883706 8.882139 9.192044 20 C 7.543896 5.242755 5.251221 4.913002 5.438441 21 C 8.528485 6.307854 6.508925 6.130996 6.725997 22 C 9.482952 7.379774 7.568380 7.321354 7.829946 23 C 9.563785 7.549667 7.587101 7.508785 7.869208 24 C 8.700000 6.689584 6.544516 6.558750 6.808100 25 C 7.654286 5.489371 5.290290 5.200561 5.507909 26 C 3.286693 2.527580 1.516864 2.516092 3.004559 27 C 4.015951 3.635034 2.525562 3.555351 3.568933 28 C 4.597020 4.770495 3.793368 4.696418 4.573076 29 C 4.611664 5.105912 4.334036 5.072247 5.081579 30 C 3.982524 4.384336 3.832071 4.406299 4.702609 31 C 3.267448 3.082451 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698127 4.708386 5.895266 34 H 4.697014 2.633764 1.919647 2.483458 3.013878 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920496 5.584611 5.822683 4.937014 5.689057 37 H 8.702531 6.485028 6.814057 6.306312 7.010532 38 H 10.308114 8.251594 8.534829 8.253752 8.806349 39 H 9.005013 7.135447 6.874204 7.026175 7.143449 40 H 7.113593 4.984528 4.556706 4.566846 4.735495 41 H 4.521904 3.892939 2.721754 3.781076 3.655996 42 H 5.435044 6.152906 5.413376 6.115616 6.037961 43 H 4.440114 5.042626 4.676277 5.094725 5.453752 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211860 46 H 6.180248 4.173880 2.771181 2.157545 1.088315 47 H 6.752935 4.686626 3.498717 2.163836 1.088398 48 H 5.817117 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261829 6.736605 27 C 4.828744 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522585 8.911167 8.508716 12.903271 9.519754 30 C 5.828406 8.133709 7.910527 12.685549 9.047989 31 C 4.499301 6.780702 6.560073 11.429123 7.715332 32 H 7.056284 8.494511 7.725631 10.095569 8.029963 33 H 5.475627 7.186644 7.019941 11.443306 8.012807 34 H 2.475530 4.219776 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719388 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849162 7.104825 6.271756 9.807056 6.924386 42 H 7.579832 9.970931 9.580760 13.925781 10.588270 43 H 6.473448 8.682426 8.600893 13.557678 9.809164 44 H 3.045363 4.662992 4.600184 9.537678 5.744837 45 H 2.630123 3.928247 3.453828 7.855850 4.313800 46 H 2.745226 4.783687 4.141557 8.473372 5.015240 47 H 2.699286 4.527002 4.395815 9.380744 5.560393 48 H 3.427759 5.713916 5.375401 10.150875 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002526 7.889274 6.678350 27 C 8.708357 9.621410 9.373718 8.144675 7.051939 28 C 10.085304 11.002961 10.737484 9.490124 8.418088 29 C 10.820794 11.835273 11.697762 10.510039 9.360664 30 C 10.278922 11.387230 11.410097 10.320379 9.088976 31 C 8.922704 10.050324 10.128459 9.088309 7.828906 32 H 8.952208 9.515752 9.234403 8.341171 7.701042 33 H 8.978936 10.029579 10.217141 9.383596 8.255787 34 H 5.152272 6.030237 5.847309 4.707368 3.523085 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289037 9.090344 8.710377 7.424908 6.429669 42 H 11.895428 12.901270 12.738037 11.530907 10.401177 43 H 10.988965 12.147514 12.255274 11.215594 9.954339 44 H 6.706762 7.877215 8.208348 7.448685 6.200789 45 H 5.307382 6.354001 6.568894 5.799374 4.633444 46 H 6.364361 7.339656 7.212906 6.060893 4.841218 47 H 6.750103 7.894857 8.043427 7.082309 5.781824 48 H 7.781497 8.868923 8.852978 7.736362 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145812 5.725055 6.274641 6.269689 33 H 3.384839 4.294073 4.722413 4.435518 3.549198 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235099 8.257746 9.529640 9.937892 9.111980 37 H 8.324846 9.154287 10.513500 11.134184 10.470014 38 H 10.034905 10.648231 12.030658 12.830841 12.334625 39 H 8.106714 8.179939 9.477234 10.591403 10.541748 40 H 5.850880 6.104213 7.452396 8.450272 8.274826 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360025 3.612575 4.717618 5.485746 5.324487 47 H 3.996330 4.612015 5.523566 5.913403 5.448332 48 H 2.664195 3.039434 3.796019 4.215345 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728722 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378304 5.239265 0.000000 35 H 2.802890 7.007235 4.400768 3.492133 0.000000 36 H 7.762256 9.341192 8.022059 5.255954 5.199291 37 H 9.095797 9.397679 9.049976 5.699031 6.827654 38 H 10.983226 10.334294 10.833390 7.059782 8.936286 39 H 9.382275 8.349233 9.756930 4.968006 8.038920 40 H 7.071496 7.170668 7.728506 2.697848 5.585440 41 H 3.358203 5.068154 4.992429 3.153527 4.414105 42 H 3.376697 6.959475 5.209154 6.904070 5.946091 43 H 2.129267 6.949345 3.779336 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532855 2.452072 45 H 4.131225 4.678891 3.707844 2.392757 3.254888 46 H 4.353080 7.437939 6.386799 2.556861 3.053972 47 H 4.501037 8.581258 6.690946 3.842508 2.509436 48 H 3.199724 7.599707 5.770392 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178076 8.845901 10.140888 7.356122 5.430033 42 H 10.993072 12.212241 13.901597 11.573610 9.471822 43 H 9.607856 11.095353 13.061163 11.490799 9.186467 44 H 5.523348 6.715937 8.683779 7.987684 5.781703 45 H 4.825252 5.497358 7.203579 6.322953 4.276815 46 H 5.801264 6.804488 8.360306 6.285737 3.968439 47 H 5.430103 6.938906 8.819478 7.495950 5.128536 48 H 6.718456 8.073489 9.858031 7.989895 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373226 6.437556 6.188001 4.651098 4.329903 47 H 4.721967 6.817003 6.074850 4.767971 4.905321 48 H 3.316999 5.104604 4.705759 4.427634 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768293849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369821838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000011 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3137 1778. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 0.000004661 0.000001721 2 9 0.000002572 0.000003765 0.000001732 3 9 -0.000002040 -0.000001723 -0.000000959 4 8 -0.000000868 -0.000001056 -0.000000492 5 7 0.000003963 -0.000001068 0.000000292 6 7 0.000003878 -0.000003153 -0.000000512 7 7 0.000006347 -0.000002623 0.000000175 8 7 -0.000001120 0.000001010 0.000000061 9 7 -0.000003334 -0.000006667 -0.000002884 10 6 0.000005287 -0.000003812 -0.000000647 11 6 0.000005510 -0.000000717 0.000000607 12 6 0.000002704 0.000000518 0.000000580 13 6 0.000000284 0.000000687 0.000000260 14 6 -0.000000898 0.000002760 0.000000860 15 6 -0.000003345 0.000003004 0.000000555 16 6 -0.000001008 0.000002739 0.000000688 17 6 -0.000000429 0.000003288 0.000001058 18 6 -0.000001142 0.000001260 0.000000522 19 6 -0.000003133 -0.000005226 -0.000002502 20 6 -0.000001513 -0.000000405 -0.000000317 21 6 -0.000000950 -0.000000308 -0.000000241 22 6 -0.000001364 -0.000001928 -0.000000957 23 6 -0.000002398 -0.000003695 -0.000001630 24 6 -0.000003065 -0.000003767 -0.000001734 25 6 -0.000002542 -0.000002157 -0.000001189 26 6 0.000000239 0.000000898 0.000000334 27 6 -0.000000923 -0.000000527 -0.000000301 28 6 -0.000000906 -0.000000367 -0.000000253 29 6 0.000000171 0.000001208 0.000000433 30 6 0.000001332 0.000002587 0.000001183 31 6 0.000001361 0.000002397 0.000001067 32 1 0.000005564 -0.000005640 -0.000001114 33 1 0.000005816 0.000000834 0.000001230 34 1 -0.000001106 -0.000000997 -0.000000547 35 1 -0.000000026 0.000004066 0.000001460 36 1 -0.000000025 0.000003875 0.000001362 37 1 -0.000000069 0.000001015 0.000000341 38 1 -0.000000961 -0.000001825 -0.000000805 39 1 -0.000003905 -0.000005089 -0.000002451 40 1 -0.000003050 -0.000002209 -0.000001312 41 1 -0.000001797 -0.000001730 -0.000000904 42 1 0.000000144 0.000001266 0.000000457 43 1 0.000002269 0.000003801 0.000001715 44 1 0.000003428 0.000002000 0.000001264 45 1 0.000002612 0.000000008 0.000000445 46 1 -0.000004167 0.000001567 -0.000000102 47 1 -0.000004133 0.000004355 0.000000891 48 1 -0.000003435 0.000003118 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006667 RMS 0.000002402 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 0.000000033 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 21 116 DE= -9.64D-11 DEPred=-3.44D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00158 0.00262 0.00284 0.00369 0.00707 Eigenvalues --- 0.00934 0.01155 0.01417 0.01608 0.01691 Eigenvalues --- 0.01833 0.01885 0.01950 0.02106 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02276 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02332 0.02353 0.02512 Eigenvalues --- 0.02632 0.02783 0.03725 0.04068 0.04679 Eigenvalues --- 0.04817 0.04992 0.05447 0.05501 0.05609 Eigenvalues --- 0.05700 0.05955 0.06047 0.06587 0.06937 Eigenvalues --- 0.07651 0.08237 0.08422 0.09630 0.12965 Eigenvalues --- 0.14961 0.15302 0.15904 0.15919 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16014 0.16027 Eigenvalues --- 0.16030 0.16084 0.16127 0.16836 0.17304 Eigenvalues --- 0.19299 0.19885 0.21947 0.22042 0.22154 Eigenvalues --- 0.22803 0.22975 0.23238 0.23884 0.23986 Eigenvalues --- 0.24545 0.24584 0.24787 0.24998 0.25024 Eigenvalues --- 0.25436 0.25718 0.25830 0.26746 0.27379 Eigenvalues --- 0.29669 0.30010 0.30568 0.31464 0.32684 Eigenvalues --- 0.33568 0.34728 0.34910 0.34977 0.35068 Eigenvalues --- 0.35171 0.35199 0.35405 0.35841 0.35946 Eigenvalues --- 0.35960 0.35995 0.36043 0.36065 0.36206 Eigenvalues --- 0.36392 0.36496 0.36707 0.37368 0.38611 Eigenvalues --- 0.39623 0.41363 0.42190 0.42527 0.42811 Eigenvalues --- 0.43118 0.43825 0.46168 0.46191 0.46852 Eigenvalues --- 0.47106 0.47335 0.47617 0.48106 0.48421 Eigenvalues --- 0.48848 0.49529 0.50699 0.52239 0.53003 Eigenvalues --- 0.53462 0.53728 0.54771 0.55700 0.60344 Eigenvalues --- 0.63674 0.68651 1.29131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.52638880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74936 0.25064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 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-3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 -0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 -0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.599009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102021 6.705059 2 9 0 -1.702556 11.028487 3.033290 3 9 0 2.318810 9.176352 -0.076753 4 8 0 1.178280 8.316383 4.488221 5 7 0 1.080230 11.285382 4.982135 6 7 0 2.363808 11.070246 5.335478 7 7 0 2.163380 13.021375 4.213837 8 7 0 -0.479516 7.325998 6.511642 9 7 0 3.574669 4.013517 12.030623 10 6 0 2.969219 12.138452 4.854008 11 6 0 0.981890 12.445081 4.312219 12 6 0 0.046758 10.313268 5.239724 13 6 0 0.063704 9.133609 4.237818 14 6 0 -1.257059 8.317696 4.394704 15 6 0 -1.259709 7.087771 3.486258 16 6 0 -1.426517 7.894090 5.823188 17 6 0 -2.170236 7.374734 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819466 4.524396 11.314620 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207170 6.275917 10.079596 22 6 0 0.688090 5.664654 10.935347 23 6 0 1.889303 5.153252 10.433625 24 6 0 2.179081 5.260949 9.070862 25 6 0 1.273984 5.871940 8.223273 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220303 9.175146 1.993042 28 6 0 1.315252 9.632001 0.691711 29 6 0 0.419262 10.535682 0.152278 30 6 0 -0.609692 11.000321 0.959604 31 6 0 -0.701802 10.541727 2.258287 32 1 0 4.029129 12.288330 4.975976 33 1 0 0.044337 12.819369 3.936206 34 1 0 0.998553 7.859057 5.327138 35 1 0 -2.084890 8.972568 4.124031 36 1 0 -2.727235 7.231613 8.980892 37 1 0 -1.123512 6.681900 10.483705 38 1 0 0.467903 5.586059 11.989907 39 1 0 3.106910 4.864977 8.684418 40 1 0 1.491764 5.950204 7.168698 41 1 0 1.938760 8.470447 2.379774 42 1 0 0.529059 10.867690 -0.869142 43 1 0 -1.335768 11.712401 0.596544 44 1 0 -0.907761 10.831030 5.207149 45 1 0 0.197790 9.919843 6.242131 46 1 0 -0.407945 6.452242 3.720844 47 1 0 -2.174150 6.514497 3.626848 48 1 0 -1.195205 7.385571 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846128 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648623 4.215631 4.783235 0.000000 5 N 5.381549 3.407035 5.619113 3.011398 0.000000 6 N 6.198041 4.673021 5.734205 3.115618 1.348595 7 N 7.487666 4.506745 5.763464 4.814837 2.185673 8 N 2.551168 5.225245 7.393334 2.797032 4.522049 9 N 9.328763 12.570239 13.221975 9.008062 10.429930 10 C 7.361478 5.135418 5.788736 4.236681 2.076638 11 C 6.298659 3.293729 5.633384 4.137112 1.342893 12 C 3.966419 2.905166 5.892345 2.415087 1.442020 13 C 3.993413 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753236 3.991307 5.464706 2.908128 5.033180 16 C 1.731539 4.205255 7.104996 2.957269 4.300234 17 C 1.712111 6.241055 9.475710 4.993810 5.949958 18 C 2.538531 6.273896 8.763293 4.101132 5.465139 19 C 8.172123 11.460031 12.314818 7.979498 9.425298 20 C 3.975686 7.546530 9.492257 4.775290 6.240483 21 C 4.688786 8.629805 10.860227 6.111175 7.261973 22 C 6.060152 9.845222 11.672944 6.988376 8.196773 23 C 6.749432 10.108649 11.262232 6.771912 8.244778 24 C 6.283864 9.207816 9.951320 5.598025 7.363352 25 C 4.971698 7.898461 8.994512 4.464872 6.312517 26 C 5.203107 2.364142 3.615168 2.348882 2.871529 27 C 6.352068 3.613875 2.343240 2.639158 3.661611 28 C 7.502474 4.066980 1.343608 4.020335 4.603981 29 C 7.739055 3.611813 2.347022 4.929685 4.932184 30 C 6.831212 2.344210 3.602363 4.780324 4.372397 31 C 5.528760 1.356124 4.054720 3.668715 3.338863 32 H 8.279892 6.181702 6.175732 4.913410 3.114795 33 H 6.212995 2.659728 5.877809 4.676263 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444619 35 H 2.843829 2.358537 6.089391 3.348357 4.012909 36 H 2.442866 7.130230 10.549194 6.050939 6.849809 37 H 4.411148 8.645044 11.383986 6.626886 7.504385 38 H 6.753998 10.702892 12.724793 8.014649 9.053513 39 H 7.106640 9.646505 9.796284 5.765405 7.683485 40 H 4.914385 7.286580 7.974247 3.589156 5.780532 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763001 4.498326 2.586835 5.969254 5.892003 43 H 7.266508 2.557343 4.498979 5.744434 5.025216 44 H 3.697099 2.323005 6.408459 3.345426 2.051628 45 H 3.623257 3.890638 6.706698 2.570729 2.056937 46 H 4.224694 4.805285 5.410889 2.565152 5.211983 47 H 3.539139 4.577206 6.402251 3.902249 5.932043 48 H 4.648303 3.725418 4.679272 3.269540 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802478 12.009805 7.607108 0.000000 10 C 1.318864 1.356005 6.148271 10.857484 0.000000 11 C 2.201574 1.318223 5.760051 11.721243 2.082555 12 C 2.439447 3.586974 3.289152 9.912080 3.467110 13 C 3.200921 4.418590 2.955135 9.963434 4.225019 14 C 4.644595 5.818652 2.463629 10.008937 5.715817 15 C 5.692942 6.888727 3.133433 10.287295 6.727849 16 C 4.969144 6.462695 1.301350 8.865831 6.186794 17 C 6.457507 8.096002 2.300788 7.744513 7.710924 18 C 5.735010 7.614989 1.376318 6.843999 7.039725 19 C 8.877270 11.092801 6.465358 1.159306 9.986781 20 C 6.213903 8.285741 2.455676 5.377983 7.509305 21 C 7.218183 9.248126 3.729228 4.819467 8.471454 22 C 7.961594 10.073556 4.867497 3.501174 9.170403 23 C 7.824773 10.033357 5.070905 2.586476 9.005074 24 C 6.909062 9.155062 4.228731 3.501991 8.105937 25 C 6.045615 8.245061 2.849338 4.821079 7.314024 26 C 3.629054 4.166224 4.411391 11.314357 4.264323 27 C 4.008851 4.540353 5.169765 11.529895 4.474932 28 C 4.973187 4.961103 6.512330 12.854698 5.132506 29 C 5.561706 5.071180 7.179929 13.913673 5.583673 30 C 5.291017 4.729124 6.659033 13.743790 5.410206 31 C 4.375660 4.264047 5.336793 12.506170 4.771131 32 H 2.094341 2.144582 6.878291 10.883341 1.077380 33 H 3.224491 2.146678 6.089698 12.471001 3.140214 34 H 3.489372 5.407937 1.967712 8.146243 4.735039 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344580 8.953450 3.340411 7.705258 8.576586 37 H 7.610730 9.502834 4.075153 5.620154 8.844088 38 H 8.829053 10.891549 5.825493 3.482318 10.005573 39 H 7.090343 9.348967 4.862101 3.484376 8.221584 40 H 5.507812 7.693097 2.492082 5.632722 6.770161 41 H 3.959268 4.911740 4.922413 10.755431 4.542900 42 H 6.473380 5.757259 8.248441 14.921775 6.350091 43 H 6.046215 5.200217 7.413642 14.632955 6.069632 44 H 3.282812 3.900793 3.764352 10.636281 4.106707 45 H 2.614781 4.194881 2.694330 8.932785 3.811815 46 H 5.622777 7.071652 2.925256 9.532105 6.709865 47 H 6.653369 7.842078 3.442725 10.484620 7.719393 48 H 5.883867 6.795911 4.133252 11.228461 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504109 1.499575 2.477744 17 C 7.055172 4.644157 4.772857 3.903954 4.683434 18 C 6.702961 4.263326 4.239470 3.656740 4.326441 19 C 10.730683 8.837607 8.883704 8.882140 9.192052 20 C 7.543891 5.242751 5.251221 4.913003 5.438445 21 C 8.528487 6.307855 6.508928 6.130997 6.725998 22 C 9.482950 7.379772 7.568381 7.321355 7.829949 23 C 9.563775 7.549658 7.587099 7.508786 7.869215 24 C 8.699983 6.689569 6.544511 6.558751 6.808110 25 C 7.654270 5.489357 5.290285 5.200562 5.507918 26 C 3.286696 2.527580 1.516864 2.516091 3.004560 27 C 4.015956 3.635034 2.525562 3.555351 3.568933 28 C 4.597024 4.770495 3.793368 4.696418 4.573076 29 C 4.611666 5.105912 4.334036 5.072247 5.081580 30 C 3.982524 4.384336 3.832071 4.406299 4.702611 31 C 3.267448 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077258 2.824838 3.698131 4.708387 5.895270 34 H 4.697015 2.633762 1.919646 2.483459 3.013879 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920503 5.584618 5.822686 4.937014 5.689053 37 H 8.702541 6.485036 6.814063 6.306314 7.010531 38 H 10.308116 8.251595 8.534832 8.253753 8.806352 39 H 9.004989 7.135427 6.874196 7.026175 7.143462 40 H 7.113570 4.984507 4.556696 4.566847 4.735507 41 H 4.521909 3.892939 2.721754 3.781076 3.655995 42 H 5.435046 6.152906 5.413376 6.115616 6.037962 43 H 4.440112 5.042625 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180250 4.173880 2.771181 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714054 3.015633 2.496411 3.708589 1.398779 22 C 5.964572 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427170 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478967 3.709557 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736606 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072041 8.467767 7.876914 11.882613 8.742272 29 C 6.522586 8.911169 8.508717 12.903271 9.519755 30 C 5.828407 8.133710 7.910527 12.685546 9.047989 31 C 4.499301 6.780704 6.560073 11.429119 7.715331 32 H 7.056287 8.494524 7.725637 10.095562 8.029966 33 H 5.475627 7.186645 7.019938 11.443292 8.012800 34 H 2.475532 4.219779 3.209174 7.091236 3.807387 35 H 2.117476 4.259314 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825105 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667692 3.397125 40 H 3.755723 4.031665 2.676577 4.580872 2.144142 41 H 4.849162 7.104827 6.271758 9.807060 6.924389 42 H 7.579832 9.970932 9.580762 13.925782 10.588271 43 H 6.473448 8.682427 8.600893 13.557674 9.809163 44 H 3.045362 4.662995 4.600180 9.537665 5.744829 45 H 2.630126 3.928256 3.453828 7.855837 4.313795 46 H 2.745226 4.783684 4.141560 8.473382 5.015245 47 H 2.699285 4.526997 4.395816 9.380754 5.560398 48 H 3.427759 5.713914 5.375403 10.150883 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054919 9.002525 7.889271 6.678346 27 C 8.708361 9.621414 9.373720 8.144674 7.051938 28 C 10.085309 11.002965 10.737486 9.490124 8.418087 29 C 10.820797 11.835276 11.697763 10.510038 9.360662 30 C 10.278924 11.387231 11.410095 10.320375 9.088972 31 C 8.922705 10.050324 10.128457 9.088304 7.828902 32 H 8.952221 9.515762 9.234399 8.341154 7.701028 33 H 8.978934 10.029574 10.217128 9.383578 8.255771 34 H 5.152277 6.030240 5.847309 4.707364 3.523081 35 H 6.801949 8.063854 8.378088 7.511904 6.140009 36 H 2.910538 4.235528 5.267109 5.288057 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289043 9.090350 8.710381 7.424909 6.429669 42 H 11.895431 12.901273 12.738038 11.530906 10.401176 43 H 10.988965 12.147513 12.255271 11.215589 9.954335 44 H 6.706759 7.877210 8.208336 7.448669 6.200774 45 H 5.307384 6.353999 6.568883 5.799355 4.633426 46 H 6.364364 7.339662 7.212916 6.060905 4.841230 47 H 6.750103 7.894860 8.043436 7.082322 5.781836 48 H 7.781499 8.868927 8.852985 7.736372 6.466812 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146343 5.145805 5.725044 6.274629 6.269678 33 H 3.384847 4.294083 4.722424 4.435527 3.549205 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876129 4.948629 4.037523 36 H 7.235102 8.257749 9.529642 9.937893 9.111981 37 H 8.324851 9.154294 10.513506 11.134189 10.470018 38 H 10.034909 10.648237 12.030664 12.830845 12.334627 39 H 8.106708 8.179936 9.477232 10.591400 10.541742 40 H 5.850873 6.104208 7.452393 8.450268 8.274821 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360025 3.612575 4.717619 5.485747 5.324488 47 H 3.996330 4.612015 5.523566 5.913404 5.448333 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728714 0.000000 33 H 2.925712 4.152312 0.000000 34 H 4.416534 5.378304 5.239267 0.000000 35 H 2.802890 7.007233 4.400769 3.492133 0.000000 36 H 7.762258 9.341209 8.022062 5.255958 5.199291 37 H 9.095801 9.397704 9.049980 5.699038 6.827654 38 H 10.983227 10.334311 10.833387 7.059787 8.936285 39 H 9.382267 8.349204 9.756907 4.967999 8.038919 40 H 7.071489 7.170641 7.728486 2.697837 5.585440 41 H 3.358203 5.068149 4.992439 3.153528 4.414104 42 H 3.376697 6.959462 5.209163 6.904070 5.946091 43 H 2.129267 6.949333 3.779340 6.532674 4.528910 44 H 2.970169 5.152674 2.544657 3.532853 2.452072 45 H 4.131225 4.678893 3.707842 2.392754 3.254890 46 H 4.353081 7.437937 6.386803 2.556863 3.053972 47 H 4.501038 8.581256 6.690949 3.842509 2.509436 48 H 3.199725 7.599703 5.770398 3.655825 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845908 10.140895 7.356121 5.430030 42 H 10.993074 12.212246 13.901601 11.573608 9.471819 43 H 9.607857 11.095356 13.061164 11.490792 9.186461 44 H 5.523352 6.715942 8.683777 7.987664 5.781684 45 H 4.825262 5.497368 7.203580 6.322928 4.276790 46 H 5.801261 6.804488 8.360310 6.285752 3.968455 47 H 5.430096 6.938901 8.819478 7.495967 5.128553 48 H 6.718452 8.073488 9.858034 7.989907 5.623945 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373225 6.437557 6.188002 4.651097 4.329903 47 H 4.721965 6.817004 6.074852 4.767971 4.905322 48 H 3.316998 5.104606 4.705761 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768801795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370329783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000004 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004764 0.000001671 2 9 0.000002536 0.000003764 0.000001753 3 9 -0.000002070 -0.000001706 -0.000000923 4 8 -0.000000870 -0.000001061 -0.000000501 5 7 0.000004034 -0.000001032 0.000000268 6 7 0.000003914 -0.000003119 -0.000000474 7 7 0.000006225 -0.000002496 0.000000043 8 7 -0.000001364 0.000000994 0.000000190 9 7 -0.000003382 -0.000006665 -0.000002927 10 6 0.000005306 -0.000004033 -0.000000509 11 6 0.000005423 -0.000000706 0.000000587 12 6 0.000002647 0.000000490 0.000000604 13 6 0.000000288 0.000000783 0.000000320 14 6 -0.000000929 0.000002716 0.000000835 15 6 -0.000003317 0.000002958 0.000000506 16 6 -0.000000676 0.000002592 0.000000931 17 6 -0.000000287 0.000003262 0.000001143 18 6 -0.000000956 0.000001324 0.000000132 19 6 -0.000002888 -0.000005365 -0.000002279 20 6 -0.000001527 -0.000000378 -0.000000434 21 6 -0.000000925 -0.000000288 -0.000000246 22 6 -0.000001430 -0.000001887 -0.000000859 23 6 -0.000002541 -0.000003617 -0.000001723 24 6 -0.000003101 -0.000003745 -0.000001921 25 6 -0.000002594 -0.000002155 -0.000001184 26 6 0.000000239 0.000000864 0.000000346 27 6 -0.000000918 -0.000000503 -0.000000331 28 6 -0.000000911 -0.000000334 -0.000000301 29 6 0.000000185 0.000001166 0.000000462 30 6 0.000001362 0.000002575 0.000001128 31 6 0.000001402 0.000002379 0.000001077 32 1 0.000005608 -0.000005614 -0.000001106 33 1 0.000005863 0.000000816 0.000001224 34 1 -0.000001111 -0.000001001 -0.000000539 35 1 -0.000000042 0.000004090 0.000001445 36 1 -0.000000078 0.000003879 0.000001408 37 1 -0.000000088 0.000001045 0.000000361 38 1 -0.000000938 -0.000001815 -0.000000801 39 1 -0.000003901 -0.000005129 -0.000002438 40 1 -0.000003071 -0.000002235 -0.000001252 41 1 -0.000001786 -0.000001731 -0.000000897 42 1 0.000000138 0.000001259 0.000000478 43 1 0.000002254 0.000003803 0.000001711 44 1 0.000003465 0.000001984 0.000001272 45 1 0.000002611 0.000000032 0.000000387 46 1 -0.000004200 0.000001591 -0.000000099 47 1 -0.000004136 0.000004365 0.000000890 48 1 -0.000003437 0.000003120 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006665 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000032 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 117 DE= 4.46D-11 DEPred=-4.60D-12 R=-9.69D+00 Trust test=-9.69D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00185 0.00240 0.00283 0.00382 0.00710 Eigenvalues --- 0.00939 0.01158 0.01425 0.01620 0.01692 Eigenvalues --- 0.01834 0.01890 0.01952 0.02106 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02245 Eigenvalues --- 0.02252 0.02258 0.02276 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02362 0.02508 Eigenvalues --- 0.02635 0.02780 0.03726 0.04066 0.04678 Eigenvalues --- 0.04789 0.05003 0.05443 0.05501 0.05610 Eigenvalues --- 0.05700 0.05936 0.05991 0.06590 0.06949 Eigenvalues --- 0.07672 0.08247 0.08427 0.09638 0.12975 Eigenvalues --- 0.14945 0.15333 0.15904 0.15919 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16032 0.16084 0.16128 0.16837 0.17304 Eigenvalues --- 0.19307 0.19938 0.22011 0.22055 0.22155 Eigenvalues --- 0.22831 0.22976 0.23255 0.23884 0.23988 Eigenvalues --- 0.24546 0.24613 0.24799 0.24999 0.25026 Eigenvalues --- 0.25436 0.25720 0.25832 0.26760 0.27381 Eigenvalues --- 0.29671 0.30006 0.30559 0.31460 0.32695 Eigenvalues --- 0.33568 0.34733 0.34917 0.34977 0.35068 Eigenvalues --- 0.35184 0.35208 0.35407 0.35841 0.35947 Eigenvalues --- 0.35961 0.35995 0.36042 0.36068 0.36208 Eigenvalues --- 0.36392 0.36497 0.36708 0.37417 0.38614 Eigenvalues --- 0.39647 0.41350 0.42239 0.42537 0.42824 Eigenvalues --- 0.43118 0.43835 0.46173 0.46198 0.46855 Eigenvalues --- 0.47118 0.47335 0.47618 0.48091 0.48427 Eigenvalues --- 0.48847 0.49560 0.50723 0.52232 0.53015 Eigenvalues --- 0.53483 0.53734 0.54776 0.55706 0.60345 Eigenvalues --- 0.63653 0.68658 1.29128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.38169520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84540910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 0.00000 0.00000 -0.00000 -0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85903 0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94173 0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 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D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.518162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102065 6.705075 2 9 0 -1.702570 11.028468 3.033269 3 9 0 2.318835 9.176358 -0.076736 4 8 0 1.178287 8.316407 4.488237 5 7 0 1.080205 11.285402 4.982138 6 7 0 2.363778 11.070284 5.335512 7 7 0 2.163354 13.021394 4.213835 8 7 0 -0.479515 7.325990 6.511640 9 7 0 3.574657 4.013456 12.030595 10 6 0 2.969189 12.138489 4.854038 11 6 0 0.981868 12.445089 4.312201 12 6 0 0.046738 10.313282 5.239721 13 6 0 0.063704 9.133618 4.237821 14 6 0 -1.257053 8.317692 4.394704 15 6 0 -1.259684 7.087761 3.486266 16 6 0 -1.426513 7.894095 5.823190 17 6 0 -2.170217 7.374777 8.071374 18 6 0 -0.876677 7.028126 7.795302 19 6 0 2.819457 4.524348 11.314598 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207139 6.275960 10.079604 22 6 0 0.688117 5.664681 10.935348 23 6 0 1.889299 5.153222 10.433610 24 6 0 2.179050 5.260877 9.070838 25 6 0 1.273958 5.871883 8.223256 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175153 1.993052 28 6 0 1.315268 9.632000 0.691718 29 6 0 0.419271 10.535667 0.152274 30 6 0 -0.609693 11.000299 0.959590 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029094 12.288380 4.976028 33 1 0 0.044319 12.819361 3.936161 34 1 0 0.998555 7.859073 5.327149 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727209 7.231673 8.980914 37 1 0 -1.123456 6.681988 10.483723 38 1 0 0.467951 5.586119 11.989915 39 1 0 3.106855 4.864859 8.684382 40 1 0 1.491716 5.950115 7.168674 41 1 0 1.938779 8.470465 2.379794 42 1 0 0.529069 10.867669 -0.869148 43 1 0 -1.335776 11.712368 0.596521 44 1 0 -0.907786 10.831036 5.207134 45 1 0 0.197763 9.919863 6.242131 46 1 0 -0.407919 6.452239 3.720867 47 1 0 -2.174123 6.514482 3.626849 48 1 0 -1.195169 7.385555 2.441267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381507 3.407043 5.619117 3.011394 0.000000 6 N 6.197994 4.673035 5.734231 3.115623 1.348595 7 N 7.487626 4.506757 5.763461 4.814827 2.185673 8 N 2.551168 5.225253 7.393329 2.797032 4.522062 9 N 9.328763 12.570258 13.221956 9.008060 10.429968 10 C 7.361432 5.135433 5.788758 4.236680 2.076638 11 C 6.298622 3.293735 5.633370 4.137099 1.342893 12 C 3.966381 2.905167 5.892346 2.415086 1.442020 13 C 3.993398 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437136 3.822977 15 C 3.753260 3.991306 5.464707 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300228 17 C 1.712111 6.241046 9.475705 4.993798 5.949926 18 C 2.538531 6.273898 8.763287 4.101125 5.465133 19 C 8.172122 11.460048 12.314801 7.979496 9.425333 20 C 3.975685 7.546537 9.492247 4.775285 6.240492 21 C 4.688788 8.629802 10.860207 6.111155 7.261950 22 C 6.060153 9.845224 11.672922 6.988359 8.196764 23 C 6.749431 10.108664 11.262216 6.771908 8.244806 24 C 6.283862 9.207840 9.951314 5.598038 7.363412 25 C 4.971695 7.898484 8.994509 4.464887 6.312573 26 C 5.203096 2.364142 3.615168 2.348882 2.871533 27 C 6.352063 3.613875 2.343239 2.639158 3.661614 28 C 7.502470 4.066980 1.343607 4.020336 4.603986 29 C 7.739050 3.611813 2.347022 4.929685 4.932192 30 C 6.831203 2.344210 3.602362 4.780325 4.372406 31 C 5.528747 1.356124 4.054720 3.668715 3.338871 32 H 8.279843 6.181720 6.175766 4.913411 3.114795 33 H 6.212966 2.659724 5.877775 4.676245 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130219 10.549190 6.050925 6.849769 37 H 4.411151 8.645029 11.383960 6.626854 7.504331 38 H 6.754000 10.702888 12.724766 8.014625 9.053486 39 H 7.106637 9.646540 9.796285 5.765431 7.683573 40 H 4.914379 7.286612 7.974255 3.589195 5.780620 41 H 6.502118 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586834 5.969254 5.892011 43 H 7.266497 2.557342 4.498978 5.744434 5.025226 44 H 3.697061 2.323004 6.408457 3.345426 2.051628 45 H 3.623209 3.890638 6.706701 2.570729 2.056935 46 H 4.224712 4.805287 5.410897 2.565157 5.211985 47 H 3.539180 4.577201 6.402249 3.902252 5.932043 48 H 4.648326 3.725418 4.679268 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685976 0.000000 9 N 9.802509 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857519 0.000000 11 C 2.201574 1.318223 5.760065 11.721289 2.082555 12 C 2.439447 3.586973 3.289168 9.912113 3.467110 13 C 3.200928 4.418587 2.955140 9.963442 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888726 3.133417 10.287262 6.727854 16 C 4.969135 6.462690 1.301350 8.865830 6.186786 17 C 6.457462 8.095970 2.300788 7.744513 7.710882 18 C 5.734994 7.614982 1.376318 6.843998 7.039710 19 C 8.877296 11.092840 6.465356 1.159306 9.986811 20 C 6.213900 8.285748 2.455675 5.377982 7.509303 21 C 7.218141 9.248100 3.729225 4.819468 8.471413 22 C 7.961567 10.073544 4.867495 3.501175 9.170377 23 C 7.824792 10.033386 5.070903 2.586476 9.005096 24 C 6.909124 9.155127 4.228730 3.501991 8.106002 25 C 6.045672 8.245119 2.849337 4.821079 7.314082 26 C 3.629072 4.166224 4.411393 11.314360 4.264337 27 C 4.008873 4.540349 5.169764 11.529887 4.474948 28 C 4.973214 4.961103 6.512327 12.854688 5.132528 29 C 5.561733 5.071188 7.179928 13.913670 5.583700 30 C 5.291042 4.729136 6.659035 13.743796 5.410231 31 C 4.375680 4.264055 5.336796 12.506179 4.771151 32 H 2.094341 2.144582 6.878297 10.883373 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489381 5.407937 1.967710 8.146242 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008309 36 H 7.344524 8.953408 3.340411 7.705257 8.576532 37 H 7.610651 9.502772 4.075150 5.620155 8.844009 38 H 8.829003 10.891516 5.825491 3.482319 10.005522 39 H 7.090444 9.349067 4.862101 3.484375 8.221690 40 H 5.507913 7.693189 2.492083 5.632723 6.770261 41 H 3.959287 4.911731 4.922409 10.755417 4.542910 42 H 6.473408 5.757268 8.248440 14.921770 6.350120 43 H 6.046239 5.200233 7.413644 14.632965 6.069658 44 H 3.282811 3.900796 3.764372 10.636321 4.106707 45 H 2.614774 4.194881 2.694349 8.932826 3.811811 46 H 5.622786 7.071652 2.925232 9.532060 6.709872 47 H 6.653375 7.842076 3.442711 10.484586 7.719398 48 H 5.883875 6.795908 4.133236 11.228424 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644132 4.772845 3.903955 4.683446 18 C 6.702960 4.263325 4.239467 3.656738 4.326436 19 C 10.730724 8.837639 8.883710 8.882135 9.192021 20 C 7.543904 5.242763 5.251222 4.913000 5.438430 21 C 8.528472 6.307843 6.508916 6.130993 6.725992 22 C 9.482948 7.379771 7.568373 7.321351 7.829936 23 C 9.563808 7.549685 7.587104 7.508781 7.869188 24 C 8.700045 6.689620 6.544529 6.558746 6.808072 25 C 7.654326 5.489406 5.290304 5.200558 5.507883 26 C 3.286688 2.527581 1.516864 2.516092 3.004560 27 C 4.015942 3.635035 2.525563 3.555352 3.568934 28 C 4.597012 4.770496 3.793369 4.696418 4.573076 29 C 4.611659 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384337 3.832071 4.406299 4.702609 31 C 3.267446 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824837 3.698118 4.708381 5.895257 34 H 4.697014 2.633769 1.919647 2.483455 3.013870 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920470 5.584588 5.822673 4.937015 5.689068 37 H 8.702494 6.484998 6.814038 6.306309 7.010536 38 H 10.308097 8.251582 8.534818 8.253748 8.806344 39 H 9.005078 7.135497 6.874226 7.026172 7.143414 40 H 7.113654 4.984581 4.556732 4.566844 4.735459 41 H 4.521893 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152907 5.413376 6.115616 6.037961 43 H 4.440116 5.042627 4.676277 5.094725 5.453752 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211858 46 H 6.180246 4.173881 2.771185 2.157545 1.088315 47 H 6.752932 4.686625 3.498718 2.163836 1.088398 48 H 5.817111 4.236185 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532473 10.539376 7.366112 28 C 6.072041 8.467761 7.876908 11.882604 8.742266 29 C 6.522584 8.911163 8.508713 12.903268 9.519751 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560072 11.429128 7.715333 32 H 7.056278 8.494476 7.725617 10.095587 8.029958 33 H 5.475625 7.186630 7.019943 11.443337 8.012819 34 H 2.475527 4.219766 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580872 2.144141 41 H 4.849161 7.104820 6.271751 9.807046 6.924379 42 H 7.579831 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682420 8.600892 13.557683 9.809165 44 H 3.045361 4.662975 4.600186 9.537703 5.744848 45 H 2.630118 3.928222 3.453825 7.855876 4.313810 46 H 2.745222 4.783690 4.141546 8.473339 5.015220 47 H 2.699290 4.527022 4.395816 9.380723 5.560386 48 H 3.427760 5.713925 5.375397 10.150849 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015875 9.054909 9.002526 7.889284 6.678360 27 C 8.708344 9.621398 9.373713 8.144678 7.051944 28 C 10.085292 11.002949 10.737478 9.490126 8.418091 29 C 10.820784 11.835264 11.697760 10.510044 9.360669 30 C 10.278915 11.387225 11.410098 10.320388 9.088985 31 C 8.922697 10.050319 10.128463 9.088321 7.828918 32 H 8.952170 9.515725 9.234415 8.341219 7.701084 33 H 8.978932 10.029583 10.217166 9.383638 8.255825 34 H 5.152258 6.030226 5.847307 4.707377 3.523096 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090329 8.710368 7.424908 6.429671 42 H 11.895418 12.901260 12.738033 11.530910 10.401180 43 H 10.988959 12.147510 12.255278 11.215605 9.954349 44 H 6.706757 7.877218 8.208369 7.448721 6.200822 45 H 5.307370 6.353999 6.568917 5.799417 4.633486 46 H 6.364348 7.339638 7.212876 6.060854 4.841181 47 H 6.750108 7.894855 8.043409 7.082278 5.781795 48 H 7.781490 8.868911 8.852955 7.736332 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146362 5.145829 5.725077 6.274665 6.269711 33 H 3.384823 4.294053 4.722392 4.435498 3.549182 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235092 8.257741 9.529636 9.937887 9.111974 37 H 8.324828 9.154268 10.513482 11.134167 10.469999 38 H 10.034893 10.648215 12.030642 12.830827 12.334615 39 H 8.106731 8.179949 9.477241 10.591414 10.541764 40 H 5.850899 6.104227 7.452407 8.450284 8.274842 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360031 3.612583 4.717626 5.485753 5.324493 47 H 3.996328 4.612014 5.523564 5.913399 5.448327 48 H 2.664192 3.039429 3.796015 4.215343 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728737 0.000000 33 H 2.925692 4.152312 0.000000 34 H 4.416534 5.378309 5.239262 0.000000 35 H 2.802889 7.007239 4.400766 3.492131 0.000000 36 H 7.762248 9.341147 8.022042 5.255944 5.199293 37 H 9.095782 9.397611 9.049951 5.699009 6.827653 38 H 10.983217 10.334246 10.833384 7.059767 8.936286 39 H 9.382293 8.349316 9.756989 4.968024 8.038921 40 H 7.071516 7.170745 7.728560 2.697878 5.585441 41 H 3.358203 5.068168 4.992410 3.153526 4.414105 42 H 3.376697 6.959502 5.209134 6.904069 5.946090 43 H 2.129267 6.949366 3.779324 6.532674 4.528909 44 H 2.970168 5.152673 2.544663 3.532860 2.452073 45 H 4.131226 4.678887 3.707847 2.392763 3.254886 46 H 4.353085 7.437947 6.386792 2.556853 3.053973 47 H 4.501033 8.581263 6.690938 3.842503 2.509434 48 H 3.199724 7.599713 5.770380 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845880 10.140868 7.356129 5.430046 42 H 10.993068 12.212225 13.901583 11.573619 9.471833 43 H 9.607849 11.095340 13.061155 11.490816 9.186483 44 H 5.523327 6.715914 8.683774 7.987732 5.781751 45 H 4.825222 5.497323 7.203566 6.323012 4.276879 46 H 5.801269 6.804484 8.360291 6.285690 3.968390 47 H 5.430127 6.938925 8.819483 7.495908 5.128490 48 H 6.718468 8.073490 9.858023 7.989857 5.623897 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713562 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373233 6.437562 6.188006 4.651099 4.329901 47 H 4.721967 6.816999 6.074844 4.767971 4.905320 48 H 3.316992 5.104603 4.705760 4.427635 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769662067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371190009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000011 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3448 3300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000004672 0.000001800 2 9 0.000002515 0.000003796 0.000001771 3 9 -0.000002068 -0.000001717 -0.000000928 4 8 -0.000000786 -0.000001135 -0.000000629 5 7 0.000004081 -0.000001112 0.000000237 6 7 0.000003966 -0.000003108 -0.000000449 7 7 0.000006483 -0.000002664 0.000000200 8 7 -0.000001076 0.000000962 0.000000258 9 7 -0.000003467 -0.000006609 -0.000002955 10 6 0.000005122 -0.000003820 -0.000000699 11 6 0.000005520 -0.000000591 0.000000623 12 6 0.000002655 0.000000450 0.000000592 13 6 0.000000226 0.000000597 0.000000366 14 6 -0.000000847 0.000002734 0.000000725 15 6 -0.000003347 0.000002976 0.000000589 16 6 -0.000000916 0.000002724 0.000000698 17 6 -0.000000379 0.000003203 0.000000960 18 6 -0.000001203 0.000001328 0.000000554 19 6 -0.000002656 -0.000005482 -0.000002162 20 6 -0.000001510 -0.000000420 -0.000000270 21 6 -0.000000983 -0.000000273 -0.000000410 22 6 -0.000001621 -0.000001823 -0.000000927 23 6 -0.000002531 -0.000003619 -0.000001743 24 6 -0.000002985 -0.000003757 -0.000001942 25 6 -0.000002707 -0.000002075 -0.000001169 26 6 0.000000353 0.000000846 0.000000453 27 6 -0.000000757 -0.000000605 -0.000000472 28 6 -0.000000996 -0.000000330 -0.000000197 29 6 0.000000237 0.000001169 0.000000468 30 6 0.000001425 0.000002590 0.000001010 31 6 0.000001135 0.000002585 0.000001033 32 1 0.000005542 -0.000005648 -0.000001144 33 1 0.000005743 0.000000881 0.000001241 34 1 -0.000001132 -0.000000991 -0.000000498 35 1 -0.000000083 0.000004152 0.000001447 36 1 0.000000015 0.000003908 0.000001276 37 1 -0.000000027 0.000000969 0.000000340 38 1 -0.000000943 -0.000001857 -0.000000737 39 1 -0.000003852 -0.000005100 -0.000002432 40 1 -0.000003014 -0.000002208 -0.000001297 41 1 -0.000001804 -0.000001729 -0.000000892 42 1 0.000000126 0.000001263 0.000000496 43 1 0.000002272 0.000003791 0.000001740 44 1 0.000003377 0.000002054 0.000001217 45 1 0.000002588 -0.000000029 0.000000502 46 1 -0.000004144 0.000001580 -0.000000105 47 1 -0.000004157 0.000004329 0.000000917 48 1 -0.000003454 0.000003144 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006609 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000070 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 118 DE= -8.82D-11 DEPred=-1.52D-11 R= 5.81D+00 Trust test= 5.81D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00269 0.00286 0.00380 0.00707 Eigenvalues --- 0.00927 0.01158 0.01416 0.01594 0.01691 Eigenvalues --- 0.01828 0.01879 0.01949 0.02106 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02242 0.02245 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02328 0.02345 0.02507 Eigenvalues --- 0.02626 0.02782 0.03723 0.04069 0.04679 Eigenvalues --- 0.04804 0.04983 0.05446 0.05499 0.05610 Eigenvalues --- 0.05700 0.05986 0.06108 0.06599 0.06911 Eigenvalues --- 0.07648 0.08267 0.08428 0.09659 0.12941 Eigenvalues --- 0.14923 0.15360 0.15904 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16027 Eigenvalues --- 0.16032 0.16085 0.16127 0.16843 0.17309 Eigenvalues --- 0.19303 0.19861 0.22040 0.22069 0.22151 Eigenvalues --- 0.22784 0.22977 0.23269 0.23894 0.23986 Eigenvalues --- 0.24540 0.24642 0.24800 0.24997 0.25025 Eigenvalues --- 0.25432 0.25741 0.25829 0.26758 0.27384 Eigenvalues --- 0.29678 0.30011 0.30541 0.31443 0.32747 Eigenvalues --- 0.33571 0.34736 0.34892 0.34977 0.35065 Eigenvalues --- 0.35178 0.35231 0.35408 0.35842 0.35948 Eigenvalues --- 0.35964 0.35995 0.36041 0.36064 0.36208 Eigenvalues --- 0.36392 0.36493 0.36711 0.37383 0.38603 Eigenvalues --- 0.39641 0.41328 0.42148 0.42386 0.42808 Eigenvalues --- 0.43123 0.43844 0.46171 0.46204 0.46891 Eigenvalues --- 0.47090 0.47338 0.47622 0.48093 0.48414 Eigenvalues --- 0.48857 0.49551 0.50747 0.52270 0.52999 Eigenvalues --- 0.53467 0.53731 0.54769 0.55763 0.60355 Eigenvalues --- 0.63745 0.68663 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.96473142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34106 0.65894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 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2.77051 R32 2.69696 0.00000 -0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 -0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.017058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102037 6.705064 2 9 0 -1.702561 11.028480 3.033283 3 9 0 2.318820 9.176355 -0.076747 4 8 0 1.178283 8.316391 4.488226 5 7 0 1.080221 11.285389 4.982136 6 7 0 2.363798 11.070259 5.335487 7 7 0 2.163368 13.021383 4.213836 8 7 0 -0.479515 7.325995 6.511641 9 7 0 3.574664 4.013496 12.030614 10 6 0 2.969208 12.138465 4.854015 11 6 0 0.981880 12.445085 4.312214 12 6 0 0.046751 10.313272 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257056 8.317694 4.394704 15 6 0 -1.259700 7.087767 3.486261 16 6 0 -1.426515 7.894091 5.823189 17 6 0 -2.170229 7.374749 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819463 4.524379 11.314613 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207158 6.275934 10.079599 22 6 0 0.688100 5.664665 10.935348 23 6 0 1.889301 5.153241 10.433620 24 6 0 2.179069 5.260922 9.070853 25 6 0 1.273973 5.871918 8.223267 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220308 9.175148 1.993046 28 6 0 1.315258 9.632002 0.691714 29 6 0 0.419266 10.535678 0.152277 30 6 0 -0.609691 11.000314 0.959599 31 6 0 -0.701803 10.541723 2.258283 32 1 0 4.029116 12.288348 4.975989 33 1 0 0.044327 12.819368 3.936195 34 1 0 0.998554 7.859062 5.327142 35 1 0 -2.084889 8.972562 4.124027 36 1 0 -2.727226 7.231634 8.980899 37 1 0 -1.123491 6.681934 10.483711 38 1 0 0.467921 5.586084 11.989911 39 1 0 3.106889 4.864932 8.684405 40 1 0 1.491746 5.950169 7.168690 41 1 0 1.938767 8.470453 2.379781 42 1 0 0.529064 10.867684 -0.869143 43 1 0 -1.335770 11.712390 0.596537 44 1 0 -0.907770 10.831031 5.207144 45 1 0 0.197782 9.919849 6.242131 46 1 0 -0.407936 6.452240 3.720852 47 1 0 -2.174140 6.514491 3.626848 48 1 0 -1.195193 7.385565 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381534 3.407037 5.619114 3.011397 0.000000 6 N 6.198026 4.673024 5.734210 3.115620 1.348595 7 N 7.487651 4.506747 5.763463 4.814835 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522053 9 N 9.328763 12.570246 13.221969 9.008062 10.429944 10 C 7.361462 5.135421 5.788741 4.236681 2.076638 11 C 6.298645 3.293730 5.633381 4.137109 1.342893 12 C 3.966406 2.905167 5.892345 2.415087 1.442020 13 C 3.993408 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789478 2.437135 3.822977 15 C 3.753244 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949946 18 C 2.538531 6.273896 8.763291 4.101130 5.465137 19 C 8.172122 11.460037 12.314813 7.979498 9.425311 20 C 3.975686 7.546532 9.492254 4.775288 6.240486 21 C 4.688787 8.629802 10.860220 6.111167 7.261964 22 C 6.060152 9.845222 11.672937 6.988369 8.196769 23 C 6.749432 10.108654 11.262227 6.771911 8.244788 24 C 6.283863 9.207824 9.951319 5.598030 7.363374 25 C 4.971696 7.898470 8.994512 4.464878 6.312538 26 C 5.203103 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343607 4.020336 4.603982 29 C 7.739054 3.611813 2.347022 4.929685 4.932186 30 C 6.831209 2.344210 3.602362 4.780325 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279876 6.181706 6.175739 4.913411 3.114795 33 H 6.212983 2.659726 5.877802 4.676259 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130226 10.549193 6.050935 6.849795 37 H 4.411149 8.645037 11.383977 6.626874 7.504364 38 H 6.753999 10.702889 12.724783 8.014641 9.053502 39 H 7.106639 9.646518 9.796286 5.765415 7.683518 40 H 4.914383 7.286592 7.974251 3.589171 5.780566 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892005 43 H 7.266504 2.557343 4.498978 5.744434 5.025218 44 H 3.697085 2.323005 6.408458 3.345426 2.051628 45 H 3.623241 3.890639 6.706699 2.570729 2.056936 46 H 4.224701 4.805286 5.410892 2.565153 5.211983 47 H 3.539154 4.577205 6.402251 3.902250 5.932043 48 H 4.648311 3.725418 4.679272 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802491 12.009822 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857499 0.000000 11 C 2.201574 1.318223 5.760056 11.721260 2.082555 12 C 2.439447 3.586973 3.289157 9.912091 3.467110 13 C 3.200923 4.418589 2.955136 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133427 10.287284 6.727850 16 C 4.969141 6.462693 1.301350 8.865831 6.186792 17 C 6.457493 8.095991 2.300788 7.744513 7.710910 18 C 5.735006 7.614986 1.376318 6.843999 7.039721 19 C 8.877281 11.092816 6.465357 1.159306 9.986794 20 C 6.213904 8.285744 2.455675 5.377983 7.509306 21 C 7.218169 9.248116 3.729226 4.819468 8.471440 22 C 7.961586 10.073551 4.867496 3.501175 9.170395 23 C 7.824782 10.033368 5.070904 2.586476 9.005084 24 C 6.909087 9.155087 4.228731 3.501991 8.105964 25 C 6.045638 8.245084 2.849338 4.821079 7.314048 26 C 3.629058 4.166223 4.411392 11.314358 4.264326 27 C 4.008856 4.540352 5.169765 11.529893 4.474935 28 C 4.973193 4.961103 6.512329 12.854695 5.132510 29 C 5.561712 5.071181 7.179929 13.913673 5.583679 30 C 5.291023 4.729126 6.659034 13.743793 5.410211 31 C 4.375664 4.264048 5.336794 12.506173 4.771135 32 H 2.094341 2.144582 6.878294 10.883357 1.077380 33 H 3.224491 2.146679 6.089703 12.471018 3.140215 34 H 3.489376 5.407939 1.967711 8.146243 4.735041 35 H 5.065450 5.869302 3.314983 10.914990 6.008304 36 H 7.344562 8.953435 3.340411 7.705257 8.576568 37 H 7.610703 9.502810 4.075152 5.620154 8.844060 38 H 8.829036 10.891536 5.825492 3.482319 10.005556 39 H 7.090382 9.349006 4.862101 3.484376 8.221626 40 H 5.507851 7.693133 2.492083 5.632723 6.770201 41 H 3.959272 4.911738 4.922412 10.755427 4.542902 42 H 6.473386 5.757261 8.248441 14.921774 6.350097 43 H 6.046220 5.200220 7.413643 14.632958 6.069637 44 H 3.282812 3.900794 3.764358 10.636294 4.106707 45 H 2.614780 4.194881 2.694336 8.932798 3.811814 46 H 5.622779 7.071653 2.925248 9.532090 6.709867 47 H 6.653371 7.842077 3.442720 10.484608 7.719394 48 H 5.883869 6.795910 4.133247 11.228449 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055162 4.644148 4.772852 3.903954 4.683438 18 C 6.702960 4.263325 4.239469 3.656739 4.326439 19 C 10.730698 8.837618 8.883706 8.882139 9.192041 20 C 7.543896 5.242754 5.251221 4.913002 5.438440 21 C 8.528480 6.307849 6.508923 6.130995 6.725997 22 C 9.482948 7.379770 7.568378 7.321354 7.829945 23 C 9.563786 7.549667 7.587101 7.508784 7.869206 24 C 8.700006 6.689587 6.544518 6.558749 6.808096 25 C 7.654292 5.489374 5.290292 5.200561 5.507905 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015953 3.635034 2.525563 3.555351 3.568934 28 C 4.597021 4.770495 3.793368 4.696418 4.573076 29 C 4.611664 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698128 4.708386 5.895267 34 H 4.697016 2.633764 1.919646 2.483458 3.013876 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920490 5.584607 5.822681 4.937015 5.689058 37 H 8.702521 6.485021 6.814053 6.306312 7.010533 38 H 10.308107 8.251589 8.534826 8.253751 8.806349 39 H 9.005023 7.135452 6.874207 7.026174 7.143445 40 H 7.113603 4.984534 4.556710 4.566846 4.735490 41 H 4.521906 3.892939 2.721754 3.781076 3.655996 42 H 5.435044 6.152906 5.413376 6.115616 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911167 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780701 6.560072 11.429122 7.715332 32 H 7.056284 8.494509 7.725632 10.095575 8.029966 33 H 5.475625 7.186638 7.019938 11.443307 8.012805 34 H 2.475530 4.219775 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667693 3.397125 40 H 3.755723 4.031663 2.676576 4.580872 2.144142 41 H 4.849162 7.104825 6.271756 9.807056 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600893 13.557677 9.809164 44 H 3.045361 4.662986 4.600181 9.537677 5.744834 45 H 2.630123 3.928244 3.453826 7.855850 4.313799 46 H 2.745225 4.783687 4.141556 8.473368 5.015237 47 H 2.699287 4.527006 4.395816 9.380743 5.560393 48 H 3.427759 5.713918 5.375401 10.150872 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054915 9.002525 7.889276 6.678352 27 C 8.708355 9.621409 9.373718 8.144676 7.051941 28 C 10.085303 11.002960 10.737484 9.490126 8.418089 29 C 10.820792 11.835271 11.697762 10.510041 9.360666 30 C 10.278920 11.387228 11.410096 10.320380 9.088977 31 C 8.922702 10.050322 10.128459 9.088311 7.828908 32 H 8.952205 9.515751 9.234408 8.341181 7.701052 33 H 8.978930 10.029574 10.217141 9.383600 8.255791 34 H 5.152270 6.030235 5.847309 4.707369 3.523087 35 H 6.801949 8.063854 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289035 9.090343 8.710377 7.424910 6.429671 42 H 11.895426 12.901268 12.738036 11.530908 10.401178 43 H 10.988962 12.147512 12.255273 11.215595 9.954340 44 H 6.706756 7.877211 8.208346 7.448687 6.200790 45 H 5.307377 6.353997 6.568894 5.799377 4.633447 46 H 6.364359 7.339654 7.212902 6.060887 4.841212 47 H 6.750105 7.894858 8.043426 7.082306 5.781821 48 H 7.781496 8.868922 8.852975 7.736358 6.466799 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145810 5.725051 6.274636 6.269685 33 H 3.384841 4.294077 4.722417 4.435521 3.549199 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111979 37 H 8.324842 9.154284 10.513497 11.134180 10.470010 38 H 10.034902 10.648229 12.030656 12.830838 12.334622 39 H 8.106717 8.179941 9.477236 10.591406 10.541751 40 H 5.850883 6.104216 7.452399 8.450275 8.274829 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612015 5.523566 5.913404 5.448332 48 H 2.664194 3.039432 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925707 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007234 4.400768 3.492132 0.000000 36 H 7.762254 9.341189 8.022052 5.255953 5.199292 37 H 9.095793 9.397672 9.049965 5.699028 6.827653 38 H 10.983222 10.334290 10.833382 7.059780 8.936285 39 H 9.382277 8.349249 9.756938 4.968009 8.038920 40 H 7.071500 7.170683 7.728514 2.697853 5.585441 41 H 3.358203 5.068153 4.992433 3.153527 4.414105 42 H 3.376697 6.959470 5.209156 6.904070 5.946091 43 H 2.129267 6.949340 3.779336 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678891 3.707843 2.392757 3.254889 46 H 4.353083 7.437940 6.386801 2.556859 3.053972 47 H 4.501037 8.581258 6.690946 3.842506 2.509436 48 H 3.199726 7.599705 5.770394 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845898 10.140886 7.356125 5.430037 42 H 10.993072 12.212238 13.901594 11.573613 9.471825 43 H 9.607854 11.095349 13.061160 11.490801 9.186470 44 H 5.523342 6.715929 8.683773 7.987688 5.781708 45 H 4.825248 5.497350 7.203573 6.322958 4.276822 46 H 5.801264 6.804488 8.360304 6.285730 3.968432 47 H 5.430107 6.938910 8.819481 7.495945 5.128530 48 H 6.718458 8.073489 9.858030 7.989889 5.623928 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188004 4.651097 4.329902 47 H 4.721966 6.817004 6.074850 4.767971 4.905322 48 H 3.316996 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769176786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370704752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000009 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004766 0.000001622 2 9 0.000002580 0.000003751 0.000001724 3 9 -0.000001999 -0.000001736 -0.000000981 4 8 -0.000000886 -0.000001077 -0.000000500 5 7 0.000003956 -0.000000940 0.000000199 6 7 0.000003870 -0.000003126 -0.000000449 7 7 0.000006227 -0.000002496 0.000000042 8 7 -0.000001443 0.000001050 0.000000121 9 7 -0.000003379 -0.000006669 -0.000002920 10 6 0.000005377 -0.000003973 -0.000000532 11 6 0.000005430 -0.000000807 0.000000652 12 6 0.000002644 0.000000471 0.000000607 13 6 0.000000233 0.000000824 0.000000222 14 6 -0.000000934 0.000002738 0.000000867 15 6 -0.000003321 0.000002961 0.000000520 16 6 -0.000000667 0.000002604 0.000000825 17 6 -0.000000305 0.000003236 0.000001154 18 6 -0.000000925 0.000001284 0.000000252 19 6 -0.000002915 -0.000005341 -0.000002319 20 6 -0.000001526 -0.000000380 -0.000000436 21 6 -0.000000895 -0.000000309 -0.000000241 22 6 -0.000001396 -0.000001902 -0.000000870 23 6 -0.000002568 -0.000003605 -0.000001723 24 6 -0.000003084 -0.000003767 -0.000001872 25 6 -0.000002612 -0.000002149 -0.000001159 26 6 0.000000198 0.000000936 0.000000304 27 6 -0.000001014 -0.000000473 -0.000000225 28 6 -0.000000940 -0.000000334 -0.000000255 29 6 0.000000174 0.000001198 0.000000427 30 6 0.000001318 0.000002565 0.000001230 31 6 0.000001500 0.000002275 0.000001109 32 1 0.000005602 -0.000005614 -0.000001111 33 1 0.000005903 0.000000804 0.000001240 34 1 -0.000001077 -0.000001012 -0.000000533 35 1 -0.000000022 0.000004066 0.000001465 36 1 -0.000000086 0.000003890 0.000001421 37 1 -0.000000095 0.000001051 0.000000366 38 1 -0.000000933 -0.000001809 -0.000000816 39 1 -0.000003907 -0.000005129 -0.000002436 40 1 -0.000003060 -0.000002237 -0.000001268 41 1 -0.000001772 -0.000001737 -0.000000911 42 1 0.000000139 0.000001265 0.000000459 43 1 0.000002255 0.000003806 0.000001698 44 1 0.000003508 0.000001978 0.000001268 45 1 0.000002605 0.000000044 0.000000393 46 1 -0.000004204 0.000001591 -0.000000109 47 1 -0.000004135 0.000004351 0.000000889 48 1 -0.000003445 0.000003116 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006669 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000038 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 119 DE= 1.68D-11 DEPred=-3.02D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00232 0.00284 0.00399 0.00706 Eigenvalues --- 0.00931 0.01163 0.01430 0.01616 0.01692 Eigenvalues --- 0.01833 0.01889 0.01952 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02245 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02310 0.02316 0.02334 0.02360 0.02504 Eigenvalues --- 0.02634 0.02779 0.03725 0.04067 0.04677 Eigenvalues --- 0.04790 0.04998 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05992 0.06100 0.06599 0.06941 Eigenvalues --- 0.07667 0.08266 0.08431 0.09664 0.12969 Eigenvalues --- 0.14935 0.15357 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16835 0.17300 Eigenvalues --- 0.19312 0.19928 0.22037 0.22072 0.22156 Eigenvalues --- 0.22814 0.22977 0.23278 0.23894 0.23987 Eigenvalues --- 0.24542 0.24669 0.24800 0.24998 0.25024 Eigenvalues --- 0.25434 0.25739 0.25832 0.26758 0.27384 Eigenvalues --- 0.29674 0.30007 0.30577 0.31468 0.32750 Eigenvalues --- 0.33560 0.34737 0.34907 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36042 0.36067 0.36209 Eigenvalues --- 0.36393 0.36495 0.36709 0.37379 0.38609 Eigenvalues --- 0.39654 0.41352 0.42171 0.42417 0.42834 Eigenvalues --- 0.43122 0.43856 0.46173 0.46185 0.46907 Eigenvalues --- 0.47174 0.47344 0.47628 0.48089 0.48408 Eigenvalues --- 0.48854 0.49539 0.50748 0.52255 0.53040 Eigenvalues --- 0.53487 0.53732 0.54780 0.55758 0.60355 Eigenvalues --- 0.63699 0.68666 1.29107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.59841606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66162 0.33838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 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-3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 0.00000 -0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.558569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102045 6.705067 2 9 0 -1.702564 11.028476 3.033279 3 9 0 2.318825 9.176358 -0.076743 4 8 0 1.178284 8.316395 4.488229 5 7 0 1.080215 11.285393 4.982137 6 7 0 2.363791 11.070267 5.335495 7 7 0 2.163363 13.021387 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574662 4.013483 12.030609 10 6 0 2.969201 12.138473 4.854023 11 6 0 0.981876 12.445087 4.312211 12 6 0 0.046747 10.313274 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259694 7.087765 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170225 7.374757 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819461 4.524369 11.314609 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207150 6.275946 10.079601 22 6 0 0.688107 5.664674 10.935348 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179062 5.260904 9.070848 25 6 0 1.273967 5.871903 8.223263 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993048 28 6 0 1.315262 9.632002 0.691716 29 6 0 0.419268 10.535676 0.152277 30 6 0 -0.609692 11.000310 0.959597 31 6 0 -0.701804 10.541720 2.258281 32 1 0 4.029108 12.288359 4.976001 33 1 0 0.044324 12.819366 3.936186 34 1 0 0.998554 7.859065 5.327144 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727220 7.231646 8.980904 37 1 0 -1.123477 6.681958 10.483716 38 1 0 0.467933 5.586102 11.989913 39 1 0 3.106876 4.864903 8.684397 40 1 0 1.491733 5.950146 7.168684 41 1 0 1.938771 8.470457 2.379785 42 1 0 0.529066 10.867681 -0.869145 43 1 0 -1.335772 11.712384 0.596532 44 1 0 -0.907775 10.831032 5.207141 45 1 0 0.197776 9.919853 6.242131 46 1 0 -0.407929 6.452240 3.720855 47 1 0 -2.174133 6.514487 3.626848 48 1 0 -1.195186 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783236 0.000000 5 N 5.381525 3.407039 5.619115 3.011396 0.000000 6 N 6.198015 4.673027 5.734216 3.115621 1.348595 7 N 7.487643 4.506750 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221966 9.008061 10.429952 10 C 7.361452 5.135425 5.788746 4.236681 2.076638 11 C 6.298637 3.293732 5.633378 4.137106 1.342893 12 C 3.966397 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753250 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993804 5.949939 18 C 2.538531 6.273897 8.763290 4.101128 5.465135 19 C 8.172122 11.460041 12.314809 7.979497 9.425318 20 C 3.975685 7.546534 9.492252 4.775287 6.240488 21 C 4.688787 8.629801 10.860215 6.111162 7.261957 22 C 6.060152 9.845221 11.672932 6.988365 8.196765 23 C 6.749431 10.108657 11.262224 6.771910 8.244793 24 C 6.283863 9.207830 9.951318 5.598033 7.363388 25 C 4.971696 7.898475 8.994512 4.464883 6.312552 26 C 5.203101 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279865 6.181710 6.175747 4.913411 3.114795 33 H 6.212976 2.659726 5.877794 4.676255 2.126066 34 H 4.143985 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012910 36 H 2.442867 7.130223 10.549192 6.050932 6.849786 37 H 4.411149 8.645032 11.383970 6.626866 7.504349 38 H 6.754000 10.702887 12.724777 8.014635 9.053493 39 H 7.106638 9.646527 9.796287 5.765422 7.683539 40 H 4.914381 7.286600 7.974255 3.589182 5.780588 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892006 43 H 7.266502 2.557343 4.498979 5.744434 5.025220 44 H 3.697077 2.323005 6.408458 3.345426 2.051628 45 H 3.623230 3.890639 6.706699 2.570729 2.056936 46 H 4.224705 4.805286 5.410893 2.565153 5.211983 47 H 3.539162 4.577204 6.402252 3.902250 5.932043 48 H 4.648316 3.725418 4.679272 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802497 12.009830 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857506 0.000000 11 C 2.201574 1.318223 5.760059 11.721269 2.082555 12 C 2.439447 3.586973 3.289161 9.912098 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287277 6.727851 16 C 4.969139 6.462692 1.301350 8.865831 6.186790 17 C 6.457483 8.095983 2.300788 7.744513 7.710901 18 C 5.735002 7.614985 1.376318 6.843999 7.039718 19 C 8.877286 11.092823 6.465357 1.159305 9.986800 20 C 6.213903 8.285745 2.455675 5.377983 7.509305 21 C 7.218157 9.248108 3.729226 4.819468 8.471429 22 C 7.961577 10.073546 4.867496 3.501175 9.170387 23 C 7.824785 10.033374 5.070904 2.586476 9.005088 24 C 6.909101 9.155102 4.228731 3.501991 8.105979 25 C 6.045652 8.245098 2.849338 4.821079 7.314062 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008861 4.540351 5.169765 11.529892 4.474939 28 C 4.973199 4.961103 6.512329 12.854693 5.132515 29 C 5.561718 5.071183 7.179929 13.913672 5.583685 30 C 5.291028 4.729129 6.659035 13.743794 5.410217 31 C 4.375669 4.264051 5.336795 12.506175 4.771140 32 H 2.094341 2.144582 6.878295 10.883362 1.077380 33 H 3.224491 2.146679 6.089706 12.471028 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344550 8.953425 3.340411 7.705257 8.576556 37 H 7.610681 9.502792 4.075151 5.620155 8.844038 38 H 8.829022 10.891525 5.825492 3.482319 10.005541 39 H 7.090407 9.349030 4.862102 3.484376 8.221651 40 H 5.507877 7.693157 2.492083 5.632723 6.770226 41 H 3.959277 4.911736 4.922412 10.755424 4.542904 42 H 6.473392 5.757263 8.248441 14.921773 6.350104 43 H 6.046226 5.200223 7.413643 14.632960 6.069643 44 H 3.282812 3.900794 3.764362 10.636302 4.106707 45 H 2.614778 4.194881 2.694340 8.932807 3.811813 46 H 5.622781 7.071652 2.925243 9.532081 6.709868 47 H 6.653372 7.842077 3.442716 10.484601 7.719396 48 H 5.883872 6.795910 4.133244 11.228442 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055156 4.644142 4.772850 3.903954 4.683441 18 C 6.702960 4.263324 4.239468 3.656739 4.326438 19 C 10.730706 8.837624 8.883708 8.882138 9.192035 20 C 7.543898 5.242756 5.251221 4.913001 5.438437 21 C 8.528474 6.307845 6.508919 6.130994 6.725996 22 C 9.482945 7.379768 7.568375 7.321352 7.829943 23 C 9.563793 7.549672 7.587102 7.508783 7.869201 24 C 8.700021 6.689599 6.544522 6.558749 6.808088 25 C 7.654305 5.489386 5.290297 5.200560 5.507898 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568934 28 C 4.597018 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698126 4.708384 5.895265 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920483 5.584600 5.822678 4.937015 5.689062 37 H 8.702507 6.485010 6.814046 6.306310 7.010535 38 H 10.308100 8.251584 8.534822 8.253750 8.806348 39 H 9.005044 7.135469 6.874215 7.026174 7.143434 40 H 7.113624 4.984553 4.556720 4.566846 4.735479 41 H 4.521902 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152906 5.413376 6.115616 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189097 6.532476 10.539380 7.366115 28 C 6.072041 8.467764 7.876911 11.882608 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056283 8.494498 7.725627 10.095579 8.029963 33 H 5.475625 7.186634 7.019939 11.443316 8.012809 34 H 2.475530 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667020 3.396711 39 H 6.157445 5.875625 4.619385 2.667693 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807053 6.924384 42 H 7.579832 9.970929 9.580760 13.925780 10.588269 43 H 6.473448 8.682423 8.600893 13.557679 9.809164 44 H 3.045360 4.662982 4.600182 9.537685 5.744838 45 H 2.630121 3.928236 3.453825 7.855858 4.313802 46 H 2.745225 4.783689 4.141554 8.473360 5.015232 47 H 2.699288 4.527011 4.395815 9.380736 5.560390 48 H 3.427760 5.713920 5.375400 10.150865 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002526 7.889279 6.678355 27 C 8.708351 9.621404 9.373716 8.144678 7.051943 28 C 10.085299 11.002956 10.737482 9.490127 8.418091 29 C 10.820789 11.835268 11.697761 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320384 9.088981 31 C 8.922699 10.050320 10.128460 9.088315 7.828912 32 H 8.952191 9.515740 9.234410 8.341196 7.701066 33 H 8.978928 10.029574 10.217148 9.383614 8.255804 34 H 5.152266 6.030231 5.847308 4.707373 3.523091 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910542 4.235530 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289030 9.090338 8.710374 7.424910 6.429672 42 H 11.895422 12.901265 12.738036 11.530910 10.401180 43 H 10.988960 12.147510 12.255275 11.215599 9.954344 44 H 6.706754 7.877211 8.208353 7.448699 6.200802 45 H 5.307372 6.353996 6.568900 5.799391 4.633462 46 H 6.364357 7.339650 7.212895 6.060877 4.841202 47 H 6.750106 7.894857 8.043420 7.082295 5.781810 48 H 7.781495 8.868919 8.852969 7.736350 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725059 6.274644 6.269692 33 H 3.384836 4.294070 4.722410 4.435515 3.549195 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235096 8.257744 9.529639 9.937890 9.111977 37 H 8.324835 9.154277 10.513490 11.134174 10.470004 38 H 10.034898 10.648223 12.030650 12.830833 12.334618 39 H 8.106723 8.179946 9.477240 10.591411 10.541757 40 H 5.850891 6.104222 7.452404 8.450280 8.274836 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612015 5.523566 5.913403 5.448332 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762252 9.341175 8.022048 5.255950 5.199292 37 H 9.095787 9.397648 9.049955 5.699020 6.827652 38 H 10.983219 10.334272 10.833378 7.059775 8.936285 39 H 9.382284 8.349276 9.756958 4.968015 8.038921 40 H 7.071507 7.170709 7.728533 2.697864 5.585441 41 H 3.358203 5.068157 4.992426 3.153527 4.414105 42 H 3.376697 6.959479 5.209150 6.904070 5.946091 43 H 2.129267 6.949348 3.779333 6.532674 4.528910 44 H 2.970169 5.152673 2.544660 3.532857 2.452073 45 H 4.131225 4.678890 3.707844 2.392759 3.254888 46 H 4.353083 7.437941 6.386798 2.556857 3.053972 47 H 4.501037 8.581259 6.690945 3.842505 2.509436 48 H 3.199726 7.599708 5.770391 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845891 10.140879 7.356128 5.430043 42 H 10.993071 12.212232 13.901589 11.573617 9.471830 43 H 9.607852 11.095344 13.061157 11.490808 9.186476 44 H 5.523336 6.715920 8.683770 7.987705 5.781724 45 H 4.825239 5.497337 7.203567 6.322978 4.276845 46 H 5.801267 6.804488 8.360302 6.285717 3.968417 47 H 5.430113 6.938916 8.819482 7.495931 5.128514 48 H 6.718461 8.073490 9.858029 7.989879 5.623918 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651098 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316997 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769238057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370766022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000000 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004726 0.000001690 2 9 0.000002547 0.000003767 0.000001751 3 9 -0.000002060 -0.000001713 -0.000000934 4 8 -0.000000860 -0.000001074 -0.000000530 5 7 0.000004090 -0.000001040 0.000000261 6 7 0.000003861 -0.000003116 -0.000000502 7 7 0.000006325 -0.000002511 0.000000085 8 7 -0.000001276 0.000001011 0.000000145 9 7 -0.000003361 -0.000006672 -0.000002897 10 6 0.000005277 -0.000003982 -0.000000553 11 6 0.000005424 -0.000000735 0.000000637 12 6 0.000002667 0.000000516 0.000000603 13 6 0.000000269 0.000000707 0.000000310 14 6 -0.000000916 0.000002730 0.000000832 15 6 -0.000003324 0.000002963 0.000000529 16 6 -0.000000760 0.000002644 0.000000836 17 6 -0.000000354 0.000003248 0.000001091 18 6 -0.000001025 0.000001313 0.000000296 19 6 -0.000003046 -0.000005256 -0.000002447 20 6 -0.000001507 -0.000000399 -0.000000375 21 6 -0.000000931 -0.000000305 -0.000000252 22 6 -0.000001359 -0.000001929 -0.000000921 23 6 -0.000002461 -0.000003662 -0.000001684 24 6 -0.000003070 -0.000003771 -0.000001761 25 6 -0.000002587 -0.000002147 -0.000001166 26 6 0.000000276 0.000000863 0.000000362 27 6 -0.000000900 -0.000000521 -0.000000342 28 6 -0.000000912 -0.000000357 -0.000000252 29 6 0.000000190 0.000001179 0.000000443 30 6 0.000001357 0.000002590 0.000001114 31 6 0.000001337 0.000002423 0.000001094 32 1 0.000005591 -0.000005622 -0.000001120 33 1 0.000005822 0.000000833 0.000001216 34 1 -0.000001107 -0.000000995 -0.000000531 35 1 -0.000000047 0.000004099 0.000001452 36 1 -0.000000062 0.000003893 0.000001379 37 1 -0.000000083 0.000001022 0.000000353 38 1 -0.000000950 -0.000001822 -0.000000808 39 1 -0.000003915 -0.000005100 -0.000002441 40 1 -0.000003053 -0.000002219 -0.000001281 41 1 -0.000001794 -0.000001730 -0.000000906 42 1 0.000000134 0.000001265 0.000000472 43 1 0.000002263 0.000003800 0.000001715 44 1 0.000003440 0.000001997 0.000001256 45 1 0.000002600 0.000000019 0.000000419 46 1 -0.000004187 0.000001587 -0.000000101 47 1 -0.000004143 0.000004352 0.000000894 48 1 -0.000003446 0.000003128 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006672 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000011 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -1.36D-12 DEPred=-6.56D-12 R= 2.08D-01 Trust test= 2.08D-01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.24299358D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 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0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.114818D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102037 6.705064 2 9 0 -1.702562 11.028479 3.033282 3 9 0 2.318821 9.176358 -0.076746 4 8 0 1.178283 8.316391 4.488226 5 7 0 1.080220 11.285389 4.982136 6 7 0 2.363796 11.070260 5.335489 7 7 0 2.163367 13.021383 4.213837 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574663 4.013494 12.030614 10 6 0 2.969206 12.138466 4.854017 11 6 0 0.981879 12.445085 4.312215 12 6 0 0.046750 10.313272 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257056 8.317694 4.394703 15 6 0 -1.259699 7.087766 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170228 7.374750 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819462 4.524378 11.314612 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207156 6.275938 10.079600 22 6 0 0.688102 5.664669 10.935348 23 6 0 1.889301 5.153241 10.433620 24 6 0 2.179067 5.260917 9.070852 25 6 0 1.273971 5.871913 8.223266 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220309 9.175149 1.993046 28 6 0 1.315259 9.632003 0.691714 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609692 11.000314 0.959599 31 6 0 -0.701803 10.541722 2.258283 32 1 0 4.029114 12.288349 4.975992 33 1 0 0.044327 12.819368 3.936194 34 1 0 0.998554 7.859063 5.327142 35 1 0 -2.084890 8.972561 4.124027 36 1 0 -2.727225 7.231635 8.980900 37 1 0 -1.123486 6.681943 10.483713 38 1 0 0.467925 5.586092 11.989912 39 1 0 3.106885 4.864923 8.684403 40 1 0 1.491742 5.950161 7.168688 41 1 0 1.938768 8.470454 2.379782 42 1 0 0.529064 10.867685 -0.869143 43 1 0 -1.335770 11.712390 0.596536 44 1 0 -0.907771 10.831031 5.207144 45 1 0 0.197780 9.919849 6.242131 46 1 0 -0.407934 6.452241 3.720851 47 1 0 -2.174138 6.514489 3.626849 48 1 0 -1.195193 7.385564 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381533 3.407038 5.619114 3.011397 0.000000 6 N 6.198024 4.673025 5.734211 3.115620 1.348595 7 N 7.487650 4.506749 5.763462 4.814834 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522053 9 N 9.328763 12.570246 13.221969 9.008062 10.429945 10 C 7.361460 5.135423 5.788740 4.236681 2.076638 11 C 6.298644 3.293731 5.633380 4.137109 1.342893 12 C 3.966404 2.905167 5.892345 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753245 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949945 18 C 2.538531 6.273896 8.763291 4.101130 5.465136 19 C 8.172122 11.460037 12.314812 7.979498 9.425311 20 C 3.975686 7.546532 9.492254 4.775288 6.240486 21 C 4.688787 8.629801 10.860219 6.111166 7.261960 22 C 6.060152 9.845221 11.672935 6.988368 8.196766 23 C 6.749431 10.108654 11.262227 6.771911 8.244788 24 C 6.283863 9.207826 9.951320 5.598031 7.363378 25 C 4.971696 7.898471 8.994513 4.464880 6.312542 26 C 5.203102 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603982 29 C 7.739053 3.611813 2.347022 4.929685 4.932186 30 C 6.831208 2.344210 3.602362 4.780324 4.372399 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279874 6.181707 6.175739 4.913410 3.114795 33 H 6.212982 2.659728 5.877800 4.676258 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549193 6.050934 6.849793 37 H 4.411149 8.645034 11.383975 6.626872 7.504358 38 H 6.753999 10.702888 12.724781 8.014639 9.053497 39 H 7.106638 9.646521 9.796288 5.765418 7.683524 40 H 4.914382 7.286595 7.974253 3.589175 5.780572 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892005 43 H 7.266504 2.557343 4.498979 5.744434 5.025219 44 H 3.697084 2.323005 6.408458 3.345426 2.051628 45 H 3.623238 3.890639 6.706699 2.570729 2.056936 46 H 4.224702 4.805285 5.410892 2.565152 5.211983 47 H 3.539155 4.577205 6.402253 3.902249 5.932043 48 H 4.648311 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685970 0.000000 9 N 9.802492 12.009822 7.607107 0.000000 10 C 1.318864 1.356005 6.148275 10.857499 0.000000 11 C 2.201574 1.318223 5.760056 11.721260 2.082555 12 C 2.439447 3.586973 3.289158 9.912092 3.467110 13 C 3.200923 4.418589 2.955137 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133427 10.287283 6.727850 16 C 4.969141 6.462693 1.301350 8.865831 6.186791 17 C 6.457491 8.095989 2.300788 7.744513 7.710908 18 C 5.735005 7.614986 1.376318 6.843999 7.039720 19 C 8.877281 11.092816 6.465357 1.159306 9.986794 20 C 6.213903 8.285743 2.455675 5.377983 7.509305 21 C 7.218164 9.248112 3.729226 4.819468 8.471435 22 C 7.961582 10.073547 4.867496 3.501175 9.170391 23 C 7.824781 10.033368 5.070904 2.586476 9.005084 24 C 6.909090 9.155090 4.228731 3.501991 8.105967 25 C 6.045642 8.245088 2.849338 4.821079 7.314051 26 C 3.629058 4.166223 4.411392 11.314359 4.264326 27 C 4.008856 4.540351 5.169765 11.529893 4.474935 28 C 4.973193 4.961102 6.512329 12.854695 5.132510 29 C 5.561713 5.071181 7.179929 13.913673 5.583679 30 C 5.291024 4.729127 6.659034 13.743793 5.410212 31 C 4.375665 4.264049 5.336794 12.506174 4.771136 32 H 2.094341 2.144582 6.878294 10.883356 1.077380 33 H 3.224491 2.146679 6.089704 12.471019 3.140215 34 H 3.489375 5.407938 1.967711 8.146243 4.735041 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344559 8.953433 3.340411 7.705257 8.576566 37 H 7.610695 9.502802 4.075151 5.620154 8.844052 38 H 8.829030 10.891530 5.825492 3.482319 10.005549 39 H 7.090389 9.349012 4.862102 3.484376 8.221632 40 H 5.507859 7.693140 2.492083 5.632723 6.770208 41 H 3.959272 4.911737 4.922412 10.755427 4.542901 42 H 6.473387 5.757261 8.248441 14.921774 6.350098 43 H 6.046221 5.200221 7.413643 14.632959 6.069638 44 H 3.282812 3.900794 3.764359 10.636295 4.106707 45 H 2.614779 4.194881 2.694336 8.932799 3.811814 46 H 5.622779 7.071652 2.925248 9.532090 6.709866 47 H 6.653371 7.842078 3.442719 10.484606 7.719395 48 H 5.883870 6.795911 4.133247 11.228449 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504108 1.499575 2.477745 17 C 7.055161 4.644146 4.772852 3.903954 4.683439 18 C 6.702960 4.263324 4.239469 3.656739 4.326439 19 C 10.730698 8.837619 8.883706 8.882139 9.192041 20 C 7.543895 5.242754 5.251221 4.913002 5.438440 21 C 8.528476 6.307847 6.508922 6.130995 6.725997 22 C 9.482945 7.379768 7.568377 7.321353 7.829945 23 C 9.563786 7.549667 7.587101 7.508784 7.869205 24 C 8.700009 6.689590 6.544519 6.558749 6.808095 25 C 7.654295 5.489378 5.290294 5.200561 5.507904 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555352 3.568934 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267448 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698128 4.708386 5.895267 34 H 4.697016 2.633764 1.919647 2.483458 3.013876 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920488 5.584606 5.822681 4.937015 5.689059 37 H 8.702515 6.485016 6.814051 6.306311 7.010534 38 H 10.308102 8.251586 8.534825 8.253751 8.806350 39 H 9.005029 7.135457 6.874210 7.026175 7.143443 40 H 7.113609 4.984540 4.556714 4.566847 4.735488 41 H 4.521905 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539381 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685549 9.047989 31 C 4.499301 6.780700 6.560072 11.429123 7.715332 32 H 7.056284 8.494506 7.725630 10.095574 8.029964 33 H 5.475625 7.186637 7.019938 11.443308 8.012806 34 H 2.475530 4.219775 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807056 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600893 13.557678 9.809164 44 H 3.045361 4.662986 4.600181 9.537679 5.744835 45 H 2.630122 3.928242 3.453826 7.855851 4.313799 46 H 2.745225 4.783688 4.141556 8.473367 5.015237 47 H 2.699287 4.527006 4.395815 9.380741 5.560392 48 H 3.427759 5.713918 5.375401 10.150872 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708354 9.621407 9.373718 8.144677 7.051942 28 C 10.085301 11.002958 10.737484 9.490127 8.418091 29 C 10.820791 11.835270 11.697762 10.510042 9.360667 30 C 10.278919 11.387227 11.410096 10.320382 9.088979 31 C 8.922700 10.050320 10.128459 9.088312 7.828909 32 H 8.952200 9.515746 9.234407 8.341184 7.701055 33 H 8.978928 10.029572 10.217141 9.383603 8.255794 34 H 5.152269 6.030234 5.847309 4.707371 3.523089 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235529 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090342 8.710377 7.424911 6.429672 42 H 11.895425 12.901267 12.738036 11.530909 10.401179 43 H 10.988961 12.147510 12.255274 11.215597 9.954342 44 H 6.706754 7.877209 8.208347 7.448690 6.200794 45 H 5.307374 6.353995 6.568895 5.799380 4.633451 46 H 6.364360 7.339655 7.212902 6.060886 4.841211 47 H 6.750105 7.894858 8.043424 7.082303 5.781818 48 H 7.781497 8.868922 8.852974 7.736357 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146348 5.145810 5.725051 6.274637 6.269686 33 H 3.384841 4.294076 4.722416 4.435520 3.549199 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111978 37 H 8.324839 9.154282 10.513494 11.134178 10.470007 38 H 10.034900 10.648227 12.030654 12.830836 12.334620 39 H 8.106720 8.179944 9.477238 10.591408 10.541753 40 H 5.850886 6.104219 7.452402 8.450277 8.274832 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612577 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664196 3.039434 3.796021 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728720 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378306 5.239266 0.000000 35 H 2.802890 7.007235 4.400769 3.492133 0.000000 36 H 7.762254 9.341186 8.022051 5.255953 5.199291 37 H 9.095791 9.397663 9.049960 5.699025 6.827652 38 H 10.983221 10.334283 10.833378 7.059778 8.936285 39 H 9.382280 8.349256 9.756943 4.968011 8.038921 40 H 7.071503 7.170690 7.728520 2.697857 5.585441 41 H 3.358203 5.068153 4.992432 3.153527 4.414105 42 H 3.376697 6.959471 5.209156 6.904070 5.946091 43 H 2.129267 6.949342 3.779336 6.532674 4.528910 44 H 2.970168 5.152673 2.544658 3.532856 2.452073 45 H 4.131225 4.678891 3.707843 2.392757 3.254889 46 H 4.353082 7.437939 6.386800 2.556859 3.053972 47 H 4.501038 8.581258 6.690947 3.842506 2.509436 48 H 3.199726 7.599706 5.770394 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845896 10.140884 7.356127 5.430040 42 H 10.993072 12.212236 13.901592 11.573615 9.471828 43 H 9.607854 11.095347 13.061158 11.490804 9.186473 44 H 5.523341 6.715925 8.683771 7.987693 5.781713 45 H 4.825246 5.497345 7.203570 6.322963 4.276829 46 H 5.801265 6.804490 8.360306 6.285728 3.968429 47 H 5.430107 6.938912 8.819481 7.495941 5.128525 48 H 6.718458 8.073490 9.858031 7.989889 5.623927 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373227 6.437559 6.188004 4.651097 4.329902 47 H 4.721967 6.817005 6.074852 4.767971 4.905321 48 H 3.316998 5.104607 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769332797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370860765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2531 2462. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004726 0.000001749 2 9 0.000002508 0.000003778 0.000001776 3 9 -0.000002130 -0.000001678 -0.000000871 4 8 -0.000000860 -0.000001033 -0.000000515 5 7 0.000004119 -0.000001192 0.000000372 6 7 0.000003855 -0.000003075 -0.000000528 7 7 0.000006358 -0.000002528 0.000000098 8 7 -0.000001175 0.000000921 0.000000217 9 7 -0.000003381 -0.000006653 -0.000002942 10 6 0.000005225 -0.000003967 -0.000000547 11 6 0.000005482 -0.000000660 0.000000552 12 6 0.000002697 0.000000569 0.000000602 13 6 0.000000330 0.000000613 0.000000387 14 6 -0.000000903 0.000002737 0.000000792 15 6 -0.000003339 0.000002957 0.000000505 16 6 -0.000000863 0.000002675 0.000000820 17 6 -0.000000321 0.000003267 0.000001100 18 6 -0.000001093 0.000001331 0.000000282 19 6 -0.000002891 -0.000005383 -0.000002244 20 6 -0.000001518 -0.000000398 -0.000000345 21 6 -0.000000957 -0.000000261 -0.000000302 22 6 -0.000001503 -0.000001846 -0.000000877 23 6 -0.000002468 -0.000003651 -0.000001743 24 6 -0.000003067 -0.000003767 -0.000001913 25 6 -0.000002618 -0.000002134 -0.000001194 26 6 0.000000285 0.000000815 0.000000390 27 6 -0.000000815 -0.000000537 -0.000000435 28 6 -0.000000866 -0.000000356 -0.000000328 29 6 0.000000190 0.000001151 0.000000494 30 6 0.000001393 0.000002590 0.000001031 31 6 0.000001267 0.000002503 0.000001036 32 1 0.000005575 -0.000005621 -0.000001107 33 1 0.000005782 0.000000830 0.000001182 34 1 -0.000001133 -0.000000997 -0.000000532 35 1 -0.000000056 0.000004117 0.000001439 36 1 -0.000000040 0.000003903 0.000001348 37 1 -0.000000048 0.000001028 0.000000354 38 1 -0.000000938 -0.000001816 -0.000000766 39 1 -0.000003895 -0.000005135 -0.000002444 40 1 -0.000003061 -0.000002238 -0.000001272 41 1 -0.000001807 -0.000001724 -0.000000887 42 1 0.000000130 0.000001260 0.000000485 43 1 0.000002260 0.000003791 0.000001727 44 1 0.000003392 0.000001996 0.000001258 45 1 0.000002604 0.000000009 0.000000434 46 1 -0.000004167 0.000001579 -0.000000083 47 1 -0.000004139 0.000004369 0.000000893 48 1 -0.000003439 0.000003137 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006653 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.49603533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 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2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000256 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.141453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902054 8.102093 6.705086 2 9 0 -1.702579 11.028457 3.033255 3 9 0 2.318852 9.176358 -0.076725 4 8 0 1.178291 8.316421 4.488248 5 7 0 1.080190 11.285415 4.982140 6 7 0 2.363758 11.070309 5.335535 7 7 0 2.163338 13.021406 4.213836 8 7 0 -0.479514 7.325987 6.511639 9 7 0 3.574652 4.013418 12.030575 10 6 0 2.969169 12.138513 4.854060 11 6 0 0.981855 12.445095 4.312189 12 6 0 0.046724 10.313291 5.239718 13 6 0 0.063703 9.133623 4.237824 14 6 0 -1.257049 8.317690 4.394704 15 6 0 -1.259670 7.087757 3.486271 16 6 0 -1.426510 7.894099 5.823192 17 6 0 -2.170206 7.374804 8.071385 18 6 0 -0.876672 7.028135 7.795306 19 6 0 2.819453 4.524318 11.314583 20 6 0 0.069481 6.386038 8.712874 21 6 0 -0.207119 6.275985 10.079608 22 6 0 0.688134 5.664696 10.935348 23 6 0 1.889297 5.153202 10.433600 24 6 0 2.179032 5.260832 9.070822 25 6 0 1.273942 5.871849 8.223245 26 6 0 0.190972 9.630619 2.810353 27 6 0 1.220325 9.175156 1.993059 28 6 0 1.315279 9.631998 0.691723 29 6 0 0.419277 10.535655 0.152271 30 6 0 -0.609693 11.000285 0.959580 31 6 0 -0.701808 10.541705 2.258268 32 1 0 4.029072 12.288412 4.976064 33 1 0 0.044309 12.819355 3.936130 34 1 0 0.998555 7.859084 5.327158 35 1 0 -2.084888 8.972547 4.124016 36 1 0 -2.727194 7.231710 8.980928 37 1 0 -1.123421 6.682041 10.483735 38 1 0 0.467982 5.586154 11.989919 39 1 0 3.106822 4.864788 8.684358 40 1 0 1.491686 5.950062 7.168659 41 1 0 1.938790 8.470474 2.379807 42 1 0 0.529078 10.867653 -0.869153 43 1 0 -1.335779 11.712347 0.596504 44 1 0 -0.907801 10.831041 5.207122 45 1 0 0.197744 9.919878 6.242131 46 1 0 -0.407904 6.452238 3.720880 47 1 0 -2.174107 6.514475 3.626850 48 1 0 -1.195149 7.385547 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846100 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648604 4.215632 4.783237 0.000000 5 N 5.381482 3.407049 5.619120 3.011391 0.000000 6 N 6.197964 4.673044 5.734250 3.115626 1.348594 7 N 7.487601 4.506765 5.763461 4.814821 2.185674 8 N 2.551168 5.225258 7.393326 2.797032 4.522070 9 N 9.328763 12.570271 13.221940 9.008056 10.429991 10 C 7.361403 5.135444 5.788775 4.236679 2.076638 11 C 6.298601 3.293740 5.633362 4.137092 1.342893 12 C 3.966358 2.905169 5.892347 2.415086 1.442020 13 C 3.993388 2.856770 4.868558 1.404577 2.493483 14 C 2.844360 3.065990 5.789479 2.437136 3.822977 15 C 3.753275 3.991304 5.464706 2.908131 5.033180 16 C 1.731539 4.205254 7.104995 2.957265 4.300225 17 C 1.712111 6.241042 9.475702 4.993790 5.949906 18 C 2.538531 6.273900 8.763282 4.101119 5.465129 19 C 8.172122 11.460060 12.314787 7.979493 9.425354 20 C 3.975685 7.546544 9.492239 4.775280 6.240497 21 C 4.688789 8.629802 10.860193 6.111141 7.261938 22 C 6.060154 9.845228 11.672907 6.988347 8.196760 23 C 6.749431 10.108674 11.262204 6.771905 8.244823 24 C 6.283860 9.207856 9.951307 5.598043 7.363448 25 C 4.971693 7.898498 8.994505 4.464894 6.312606 26 C 5.203090 2.364143 3.615168 2.348882 2.871536 27 C 6.352060 3.613876 2.343239 2.639159 3.661616 28 C 7.502468 4.066981 1.343607 4.020337 4.603990 29 C 7.739047 3.611813 2.347022 4.929686 4.932198 30 C 6.831198 2.344210 3.602362 4.780325 4.372412 31 C 5.528741 1.356125 4.054720 3.668715 3.338877 32 H 8.279812 6.181732 6.175792 4.913413 3.114795 33 H 6.212949 2.659721 5.877753 4.676233 2.126066 34 H 4.143970 4.754265 5.716673 0.972231 3.444625 35 H 2.843830 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130213 10.549186 6.050916 6.849745 37 H 4.411153 8.645022 11.383944 6.626834 7.504299 38 H 6.754003 10.702889 12.724747 8.014609 9.053472 39 H 7.106635 9.646561 9.796281 5.765444 7.683627 40 H 4.914376 7.286631 7.974257 3.589216 5.780673 41 H 6.502116 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892018 43 H 7.266493 2.557342 4.498978 5.744434 5.025234 44 H 3.697039 2.323003 6.408456 3.345425 2.051629 45 H 3.623178 3.890638 6.706703 2.570729 2.056935 46 H 4.224723 4.805288 5.410900 2.565160 5.211986 47 H 3.539205 4.577197 6.402248 3.902255 5.932043 48 H 4.648341 3.725416 4.679265 3.269535 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846377 6.685983 0.000000 9 N 9.802527 12.009874 7.607104 0.000000 10 C 1.318864 1.356005 6.148284 10.857539 0.000000 11 C 2.201574 1.318223 5.760074 11.721316 2.082555 12 C 2.439447 3.586973 3.289179 9.912135 3.467110 13 C 3.200934 4.418586 2.955143 9.963445 4.225026 14 C 4.644601 5.818652 2.463625 10.008927 5.715822 15 C 5.692955 6.888725 3.133408 10.287242 6.727858 16 C 4.969130 6.462687 1.301350 8.865829 6.186782 17 C 6.457435 8.095950 2.300788 7.744514 7.710855 18 C 5.734983 7.614978 1.376318 6.843998 7.039701 19 C 8.877312 11.092863 6.465354 1.159306 9.986828 20 C 6.213898 8.285753 2.455674 5.377982 7.509302 21 C 7.218115 9.248084 3.729224 4.819468 8.471387 22 C 7.961550 10.073536 4.867493 3.501175 9.170360 23 C 7.824803 10.033404 5.070901 2.586476 9.005108 24 C 6.909161 9.155166 4.228729 3.501990 8.106041 25 C 6.045706 8.245154 2.849337 4.821078 7.314116 26 C 3.629085 4.166225 4.411394 11.314360 4.264347 27 C 4.008889 4.540348 5.169762 11.529880 4.474960 28 C 4.973232 4.961106 6.512326 12.854679 5.132545 29 C 5.561752 5.071195 7.179927 13.913665 5.583719 30 C 5.291058 4.729145 6.659037 13.743798 5.410249 31 C 4.375693 4.264062 5.336799 12.506184 4.771164 32 H 2.094341 2.144582 6.878300 10.883389 1.077380 33 H 3.224491 2.146679 6.089723 12.471082 3.140215 34 H 3.489387 5.407937 1.967708 8.146240 4.735046 35 H 5.065455 5.869306 3.314985 10.914991 6.008311 36 H 7.344490 8.953383 3.340411 7.705259 8.576498 37 H 7.610603 9.502735 4.075148 5.620156 8.843960 38 H 8.828973 10.891496 5.825489 3.482320 10.005491 39 H 7.090505 9.349126 4.862101 3.484374 8.221753 40 H 5.507974 7.693244 2.492083 5.632723 6.770321 41 H 3.959301 4.911727 4.922406 10.755404 4.542919 42 H 6.473428 5.757277 8.248439 14.921764 6.350141 43 H 6.046255 5.200245 7.413647 14.632970 6.069677 44 H 3.282810 3.900797 3.764385 10.636347 4.106706 45 H 2.614771 4.194880 2.694362 8.932852 3.811808 46 H 5.622793 7.071652 2.925218 9.532032 6.709877 47 H 6.653379 7.842075 3.442703 10.484566 7.719401 48 H 5.883881 6.795906 4.133228 11.228402 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865803 3.896834 2.549847 1.529051 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477746 17 C 7.055132 4.644117 4.772838 3.903955 4.683454 18 C 6.702960 4.263325 4.239465 3.656738 4.326433 19 C 10.730749 8.837659 8.883714 8.882132 9.192003 20 C 7.543913 5.242771 5.251222 4.912998 5.438421 21 C 8.528464 6.307838 6.508908 6.130991 6.725989 22 C 9.482948 7.379772 7.568368 7.321348 7.829929 23 C 9.563829 7.549702 7.587106 7.508778 7.869172 24 C 8.700083 6.689651 6.544539 6.558743 6.808049 25 C 7.654360 5.489436 5.290315 5.200556 5.507862 26 C 3.286683 2.527581 1.516864 2.516092 3.004559 27 C 4.015935 3.635036 2.525563 3.555352 3.568934 28 C 4.597006 4.770498 3.793369 4.696418 4.573075 29 C 4.611657 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384339 3.832072 4.406298 4.702607 31 C 3.267447 3.082453 2.547027 3.133512 3.707959 32 H 3.122628 4.453056 5.120727 6.636843 7.565520 33 H 1.077258 2.824836 3.698109 4.708376 5.895248 34 H 4.697014 2.633773 1.919648 2.483453 3.013866 35 H 4.636692 2.754298 2.157624 1.089690 2.154098 36 H 7.920451 5.584570 5.822664 4.937016 5.689078 37 H 8.702468 6.484978 6.814024 6.306306 7.010540 38 H 10.308088 8.251576 8.534809 8.253745 8.806340 39 H 9.005132 7.135541 6.874242 7.026169 7.143385 40 H 7.113705 4.984626 4.556752 4.566841 4.735429 41 H 4.521884 3.892939 2.721754 3.781077 3.655997 42 H 5.435038 6.152909 5.413376 6.115615 6.037959 43 H 4.440120 5.042629 4.676278 5.094724 5.453749 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845420 4.211856 46 H 6.180244 4.173882 2.771186 2.157545 1.088315 47 H 6.752929 4.686624 3.498718 2.163835 1.088398 48 H 5.817105 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192118 5.723857 10.261830 6.736603 27 C 4.828743 7.189089 6.532470 10.539369 7.366107 28 C 6.072040 8.467758 7.876905 11.882595 8.742261 29 C 6.522584 8.911160 8.508711 12.903264 9.519748 30 C 5.828405 8.133700 7.910525 12.685554 9.047990 31 C 4.499299 6.780692 6.560072 11.429132 7.715335 32 H 7.056273 8.494445 7.725604 10.095601 8.029952 33 H 5.475624 7.186622 7.019948 11.443366 8.012832 34 H 2.475523 4.219757 3.209159 7.091233 3.807376 35 H 2.117477 4.259317 4.326533 9.774638 5.691128 36 H 3.478769 1.076096 2.207165 6.598577 2.934009 37 H 4.825102 2.719396 2.721822 4.570813 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619384 2.667692 3.397125 40 H 3.755720 4.031657 2.676574 4.580873 2.144141 41 H 4.849160 7.104815 6.271745 9.807035 6.924372 42 H 7.579830 9.970924 9.580755 13.925772 10.588264 43 H 6.473447 8.682418 8.600893 13.557688 9.809168 44 H 3.045362 4.662965 4.600191 9.537728 5.744861 45 H 2.630113 3.928200 3.453823 7.855901 4.313820 46 H 2.745221 4.783694 4.141539 8.473313 5.015205 47 H 2.699293 4.527038 4.395818 9.380704 5.560380 48 H 3.427760 5.713933 5.375394 10.150828 6.475438 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002526 7.889290 6.678367 27 C 8.708333 9.621387 9.373706 8.144678 7.051945 28 C 10.085281 11.002938 10.737470 9.490124 8.418090 29 C 10.820776 11.835256 11.697756 10.510045 9.360671 30 C 10.278910 11.387221 11.410100 10.320395 9.088991 31 C 8.922693 10.050317 10.128467 9.088330 7.828927 32 H 8.952137 9.515700 9.234423 8.341257 7.701118 33 H 8.978932 10.029591 10.217191 9.383675 8.255858 34 H 5.152246 6.030215 5.847304 4.707383 3.523104 35 H 6.801951 8.063855 8.378090 7.511905 6.140011 36 H 2.910547 4.235535 5.267110 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399539 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289007 9.090314 8.710357 7.424904 6.429669 42 H 11.895409 12.901251 12.738028 11.530910 10.401181 43 H 10.988956 12.147509 12.255282 11.215614 9.954357 44 H 6.706758 7.877226 8.208391 7.448754 6.200853 45 H 5.307363 6.354001 6.568939 5.799456 4.633524 46 H 6.364339 7.339623 7.212852 6.060822 4.841151 47 H 6.750112 7.894852 8.043393 7.082251 5.781770 48 H 7.781486 8.868902 8.852937 7.736307 6.466754 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437706 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146376 5.145847 5.725101 6.274691 6.269733 33 H 3.384808 4.294034 4.722371 4.435479 3.549167 34 H 3.181955 3.591301 4.973006 5.854832 5.615100 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235086 8.257736 9.529632 9.937884 9.111970 37 H 8.324815 9.154253 10.513467 11.134155 10.469989 38 H 10.034883 10.648200 12.030627 12.830817 12.334609 39 H 8.106743 8.179953 9.477243 10.591419 10.541775 40 H 5.850914 6.104236 7.452413 8.450292 8.274854 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400836 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433384 5.669108 6.124921 5.452026 46 H 3.360032 3.612586 4.717629 5.485754 5.324493 47 H 3.996326 4.612013 5.523561 5.913395 5.448322 48 H 2.664189 3.039426 3.796012 4.215339 3.950253 31 32 33 34 35 31 C 0.000000 32 H 5.728754 0.000000 33 H 2.925679 4.152312 0.000000 34 H 4.416535 5.378313 5.239259 0.000000 35 H 2.802889 7.007243 4.400763 3.492129 0.000000 36 H 7.762243 9.341108 8.022031 5.255934 5.199294 37 H 9.095772 9.397554 9.049936 5.698991 6.827654 38 H 10.983211 10.334205 10.833384 7.059752 8.936287 39 H 9.382308 8.349383 9.757039 4.968038 8.038922 40 H 7.071531 7.170808 7.728604 2.697901 5.585440 41 H 3.358203 5.068183 4.992390 3.153525 4.414105 42 H 3.376697 6.959531 5.209116 6.904069 5.946089 43 H 2.129267 6.949390 3.779314 6.532674 4.528908 44 H 2.970167 5.152672 2.544666 3.532864 2.452071 45 H 4.131226 4.678883 3.707850 2.392769 3.254882 46 H 4.353086 7.437955 6.386784 2.556848 3.053973 47 H 4.501030 8.581268 6.690930 3.842500 2.509433 48 H 3.199721 7.599720 5.770367 3.655806 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265536 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302859 4.943190 4.290755 0.000000 40 H 4.767169 4.285360 4.942161 2.466542 0.000000 41 H 8.178065 8.845862 10.140850 7.356129 5.430053 42 H 10.993065 12.212213 13.901572 11.573622 9.471839 43 H 9.607846 11.095332 13.061152 11.490829 9.186495 44 H 5.523313 6.715902 8.683775 7.987775 5.781792 45 H 4.825196 5.497296 7.203559 6.323064 4.276935 46 H 5.801275 6.804482 8.360280 6.285652 3.968350 47 H 5.430147 6.938941 8.819487 7.495871 5.128452 48 H 6.718478 8.073493 9.858017 7.989826 5.623868 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655004 6.243963 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373237 6.437563 6.188006 4.651100 4.329901 47 H 4.721967 6.816994 6.074838 4.767970 4.905318 48 H 3.316990 5.104599 4.705756 4.427633 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769063833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370591774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000020 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3461 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000004775 0.000001590 2 9 0.000002640 0.000003762 0.000001675 3 9 -0.000001762 -0.000001848 -0.000001182 4 8 -0.000000800 -0.000001254 -0.000000597 5 7 0.000003956 -0.000000544 -0.000000104 6 7 0.000003975 -0.000003179 -0.000000289 7 7 0.000006330 -0.000002537 0.000000095 8 7 -0.000001689 0.000001231 0.000000084 9 7 -0.000003485 -0.000006632 -0.000002906 10 6 0.000005367 -0.000003952 -0.000000622 11 6 0.000005258 -0.000000965 0.000000755 12 6 0.000002564 0.000000157 0.000000600 13 6 -0.000000004 0.000001078 0.000000030 14 6 -0.000000928 0.000002690 0.000000826 15 6 -0.000003318 0.000003037 0.000000708 16 6 -0.000000289 0.000002450 0.000000872 17 6 -0.000000394 0.000003170 0.000001028 18 6 -0.000000804 0.000001274 0.000000318 19 6 -0.000002756 -0.000005352 -0.000002396 20 6 -0.000001520 -0.000000393 -0.000000457 21 6 -0.000000908 -0.000000345 -0.000000273 22 6 -0.000001290 -0.000001987 -0.000000962 23 6 -0.000002681 -0.000003564 -0.000001633 24 6 -0.000003063 -0.000003761 -0.000001762 25 6 -0.000002659 -0.000002131 -0.000001144 26 6 0.000000269 0.000001041 0.000000364 27 6 -0.000001054 -0.000000521 -0.000000140 28 6 -0.000001285 -0.000000246 0.000000082 29 6 0.000000281 0.000001249 0.000000296 30 6 0.000001331 0.000002534 0.000001322 31 6 0.000001460 0.000002222 0.000001185 32 1 0.000005608 -0.000005603 -0.000001160 33 1 0.000005956 0.000000871 0.000001362 34 1 -0.000001036 -0.000001023 -0.000000521 35 1 -0.000000054 0.000004066 0.000001491 36 1 -0.000000067 0.000003883 0.000001450 37 1 -0.000000133 0.000001040 0.000000368 38 1 -0.000000951 -0.000001824 -0.000000829 39 1 -0.000003901 -0.000005079 -0.000002436 40 1 -0.000003031 -0.000002202 -0.000001275 41 1 -0.000001740 -0.000001738 -0.000000936 42 1 0.000000132 0.000001268 0.000000469 43 1 0.000002249 0.000003816 0.000001701 44 1 0.000003544 0.000002070 0.000001208 45 1 0.000002593 0.000000022 0.000000415 46 1 -0.000004210 0.000001599 -0.000000170 47 1 -0.000004148 0.000004282 0.000000913 48 1 -0.000003460 0.000003091 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006632 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000085 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.68D-11 DEPred=-2.14D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.18719864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37177 0.62823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 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-0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.577853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102056 6.705071 2 9 0 -1.702568 11.028470 3.033273 3 9 0 2.318834 9.176361 -0.076738 4 8 0 1.178286 8.316401 4.488233 5 7 0 1.080208 11.285397 4.982138 6 7 0 2.363782 11.070276 5.335505 7 7 0 2.163355 13.021392 4.213839 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574659 4.013469 12.030601 10 6 0 2.969192 12.138483 4.854033 11 6 0 0.981869 12.445088 4.312207 12 6 0 0.046740 10.313277 5.239721 13 6 0 0.063703 9.133615 4.237820 14 6 0 -1.257054 8.317691 4.394703 15 6 0 -1.259688 7.087762 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170220 7.374769 8.071371 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819459 4.524358 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207140 6.275961 10.079603 22 6 0 0.688116 5.664685 10.935349 23 6 0 1.889300 5.153228 10.433613 24 6 0 2.179052 5.260881 9.070840 25 6 0 1.273958 5.871885 8.223257 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419272 10.535673 0.152276 30 6 0 -0.609692 11.000305 0.959593 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029098 12.288372 4.976018 33 1 0 0.044319 12.819363 3.936174 34 1 0 0.998555 7.859069 5.327147 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727214 7.231662 8.980909 37 1 0 -1.123458 6.681988 10.483722 38 1 0 0.467950 5.586125 11.989916 39 1 0 3.106858 4.864865 8.684386 40 1 0 1.491717 5.950116 7.168676 41 1 0 1.938777 8.470463 2.379791 42 1 0 0.529071 10.867677 -0.869146 43 1 0 -1.335773 11.712375 0.596526 44 1 0 -0.907782 10.831033 5.207136 45 1 0 0.197767 9.919857 6.242131 46 1 0 -0.407921 6.452240 3.720859 47 1 0 -2.174125 6.514481 3.626849 48 1 0 -1.195178 7.385557 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215632 4.783235 0.000000 5 N 5.381513 3.407042 5.619115 3.011395 0.000000 6 N 6.198001 4.673032 5.734223 3.115622 1.348595 7 N 7.487631 4.506755 5.763461 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797032 4.522059 9 N 9.328763 12.570255 13.221960 9.008060 10.429960 10 C 7.361439 5.135430 5.788751 4.236681 2.076638 11 C 6.298627 3.293735 5.633373 4.137103 1.342893 12 C 3.966387 2.905168 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753256 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241047 9.475707 4.993800 5.949930 18 C 2.538531 6.273897 8.763288 4.101126 5.465133 19 C 8.172122 11.460045 12.314804 7.979496 9.425325 20 C 3.975685 7.546536 9.492249 4.775286 6.240489 21 C 4.688788 8.629799 10.860209 6.111156 7.261947 22 C 6.060153 9.845221 11.672924 6.988359 8.196759 23 C 6.749431 10.108661 11.262219 6.771909 8.244799 24 C 6.283862 9.207838 9.951317 5.598038 7.363405 25 C 4.971695 7.898483 8.994512 4.464888 6.312568 26 C 5.203098 2.364143 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020336 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831205 2.344210 3.602362 4.780325 4.372403 31 C 5.528749 1.356124 4.054720 3.668715 3.338869 32 H 8.279851 6.181716 6.175755 4.913412 3.114795 33 H 6.212968 2.659726 5.877785 4.676251 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130220 10.549191 6.050928 6.849774 37 H 4.411150 8.645025 11.383961 6.626855 7.504328 38 H 6.754000 10.702885 12.724767 8.014626 9.053481 39 H 7.106637 9.646538 9.796288 5.765431 7.683566 40 H 4.914380 7.286611 7.974258 3.589195 5.780616 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.892008 43 H 7.266499 2.557342 4.498978 5.744434 5.025224 44 H 3.697067 2.323004 6.408457 3.345426 2.051628 45 H 3.623216 3.890639 6.706700 2.570729 2.056936 46 H 4.224711 4.805286 5.410894 2.565154 5.211983 47 H 3.539173 4.577204 6.402253 3.902250 5.932043 48 H 4.648322 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802503 12.009839 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857512 0.000000 11 C 2.201574 1.318223 5.760062 11.721279 2.082555 12 C 2.439447 3.586973 3.289165 9.912106 3.467110 13 C 3.200927 4.418588 2.955139 9.963440 4.225022 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133420 10.287269 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186787 17 C 6.457470 8.095973 2.300788 7.744513 7.710888 18 C 5.734996 7.614982 1.376318 6.843999 7.039712 19 C 8.877291 11.092831 6.465356 1.159305 9.986805 20 C 6.213900 8.285745 2.455675 5.377983 7.509303 21 C 7.218142 9.248096 3.729225 4.819468 8.471413 22 C 7.961565 10.073538 4.867495 3.501175 9.170374 23 C 7.824788 10.033379 5.070903 2.586476 9.005091 24 C 6.909119 9.155121 4.228731 3.501991 8.105997 25 C 6.045668 8.245115 2.849338 4.821079 7.314078 26 C 3.629067 4.166224 4.411393 11.314359 4.264333 27 C 4.008867 4.540350 5.169764 11.529889 4.474943 28 C 4.973205 4.961103 6.512328 12.854690 5.132521 29 C 5.561725 5.071185 7.179929 13.913671 5.583692 30 C 5.291035 4.729133 6.659035 13.743795 5.410224 31 C 4.375675 4.264054 5.336796 12.506177 4.771146 32 H 2.094341 2.144582 6.878296 10.883367 1.077380 33 H 3.224491 2.146679 6.089710 12.471040 3.140215 34 H 3.489379 5.407938 1.967711 8.146242 4.735043 35 H 5.065452 5.869304 3.314984 10.914990 6.008307 36 H 7.344533 8.953413 3.340411 7.705257 8.576540 37 H 7.610654 9.502769 4.075149 5.620155 8.844010 38 H 8.829002 10.891509 5.825490 3.482319 10.005520 39 H 7.090437 9.349060 4.862102 3.484375 8.221683 40 H 5.507909 7.693186 2.492084 5.632723 6.770258 41 H 3.959281 4.911733 4.922410 10.755420 4.542907 42 H 6.473400 5.757265 8.248441 14.921771 6.350112 43 H 6.046232 5.200229 7.413644 14.632963 6.069651 44 H 3.282811 3.900795 3.764368 10.636312 4.106706 45 H 2.614777 4.194881 2.694345 8.932817 3.811812 46 H 5.622783 7.071651 2.925238 9.532070 6.709869 47 H 6.653373 7.842078 3.442712 10.484591 7.719397 48 H 5.883875 6.795911 4.133240 11.228433 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499575 2.477745 17 C 7.055149 4.644135 4.772846 3.903955 4.683444 18 C 6.702958 4.263323 4.239467 3.656739 4.326437 19 C 10.730715 8.837632 8.883709 8.882136 9.192028 20 C 7.543900 5.242759 5.251221 4.913000 5.438433 21 C 8.528466 6.307839 6.508915 6.130993 6.725995 22 C 9.482941 7.379766 7.568372 7.321351 7.829940 23 C 9.563800 7.549679 7.587103 7.508782 7.869194 24 C 8.700038 6.689614 6.544528 6.558748 6.808078 25 C 7.654321 5.489401 5.290303 5.200560 5.507888 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525563 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077258 2.824838 3.698122 4.708383 5.895262 34 H 4.697015 2.633767 1.919647 2.483456 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920473 5.584592 5.822674 4.937015 5.689066 37 H 8.702489 6.484995 6.814038 6.306308 7.010537 38 H 10.308089 8.251577 8.534816 8.253748 8.806347 39 H 9.005071 7.135491 6.874224 7.026173 7.143421 40 H 7.113651 4.984576 4.556732 4.566846 4.735465 41 H 4.521897 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440116 5.042627 4.676277 5.094726 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446795 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709558 1.398160 26 C 3.835226 6.192124 5.723860 10.261829 6.736604 27 C 4.828744 7.189095 6.532474 10.539378 7.366113 28 C 6.072041 8.467763 7.876910 11.882605 8.742267 29 C 6.522585 8.911164 8.508714 12.903269 9.519752 30 C 5.828406 8.133704 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715333 32 H 7.056280 8.494484 7.725620 10.095583 8.029959 33 H 5.475625 7.186630 7.019940 11.443327 8.012814 34 H 2.475528 4.219768 3.209167 7.091235 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271753 9.807049 6.924381 42 H 7.579832 9.970928 9.580759 13.925778 10.588268 43 H 6.473448 8.682421 8.600893 13.557681 9.809165 44 H 3.045361 4.662977 4.600183 9.537695 5.744843 45 H 2.630118 3.928226 3.453823 7.855867 4.313805 46 H 2.745224 4.783692 4.141551 8.473349 5.015227 47 H 2.699288 4.527017 4.395815 9.380726 5.560386 48 H 3.427760 5.713923 5.375398 10.150857 6.475452 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002525 7.889283 6.678360 27 C 8.708345 9.621399 9.373714 8.144679 7.051945 28 C 10.085293 11.002950 10.737479 9.490128 8.418092 29 C 10.820784 11.835264 11.697760 10.510045 9.360670 30 C 10.278914 11.387223 11.410097 10.320388 9.088985 31 C 8.922695 10.050317 10.128462 9.088320 7.828917 32 H 8.952172 9.515724 9.234412 8.341215 7.701082 33 H 8.978924 10.029573 10.217157 9.383631 8.255820 34 H 5.152259 6.030226 5.847307 4.707377 3.523096 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289024 9.090331 8.710370 7.424910 6.429673 42 H 11.895418 12.901260 12.738034 11.530911 10.401182 43 H 10.988957 12.147508 12.255276 11.215604 9.954349 44 H 6.706752 7.877212 8.208362 7.448714 6.200817 45 H 5.307365 6.353993 6.568909 5.799409 4.633480 46 H 6.364355 7.339646 7.212885 6.060863 4.841190 47 H 6.750108 7.894856 8.043411 7.082281 5.781797 48 H 7.781494 8.868916 8.852962 7.736340 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269702 33 H 3.384831 4.294062 4.722401 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111975 37 H 8.324827 9.154268 10.513482 11.134167 10.469997 38 H 10.034892 10.648215 12.030642 12.830827 12.334613 39 H 8.106731 8.179950 9.477243 10.591415 10.541764 40 H 5.850900 6.104229 7.452410 8.450286 8.274844 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341157 8.022042 5.255946 5.199292 37 H 9.095780 9.397615 9.049942 5.699011 6.827651 38 H 10.983214 10.334247 10.833373 7.059767 8.936284 39 H 9.382293 8.349309 9.756982 4.968023 8.038922 40 H 7.071516 7.170742 7.728557 2.697877 5.585442 41 H 3.358203 5.068162 4.992418 3.153526 4.414106 42 H 3.376697 6.959490 5.209142 6.904069 5.946091 43 H 2.129267 6.949357 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452072 45 H 4.131226 4.678889 3.707845 2.392761 3.254887 46 H 4.353083 7.437943 6.386795 2.556854 3.053973 47 H 4.501037 8.581261 6.690943 3.842503 2.509436 48 H 3.199726 7.599713 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845882 10.140870 7.356131 5.430049 42 H 10.993069 12.212225 13.901582 11.573621 9.471835 43 H 9.607850 11.095338 13.061153 11.490816 9.186484 44 H 5.523329 6.715910 8.683767 7.987726 5.781746 45 H 4.825227 5.497320 7.203560 6.323003 4.276873 46 H 5.801271 6.804490 8.360299 6.285700 3.968399 47 H 5.430121 6.938924 8.819484 7.495912 5.128493 48 H 6.718465 8.073492 9.858027 7.989866 5.623905 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767398 0.000000 46 H 3.373230 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905319 48 H 3.316998 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769495963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371023924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000017 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004728 0.000001667 2 9 0.000002565 0.000003758 0.000001738 3 9 -0.000002038 -0.000001723 -0.000000947 4 8 -0.000000868 -0.000001099 -0.000000528 5 7 0.000003993 -0.000001015 0.000000212 6 7 0.000003878 -0.000003118 -0.000000447 7 7 0.000006306 -0.000002515 0.000000063 8 7 -0.000001327 0.000001013 0.000000119 9 7 -0.000003353 -0.000006691 -0.000002889 10 6 0.000005320 -0.000003951 -0.000000569 11 6 0.000005430 -0.000000754 0.000000660 12 6 0.000002607 0.000000488 0.000000601 13 6 0.000000270 0.000000803 0.000000304 14 6 -0.000000919 0.000002711 0.000000837 15 6 -0.000003306 0.000002951 0.000000521 16 6 -0.000000758 0.000002672 0.000000797 17 6 -0.000000306 0.000003238 0.000001102 18 6 -0.000001053 0.000001305 0.000000369 19 6 -0.000003028 -0.000005256 -0.000002438 20 6 -0.000001510 -0.000000387 -0.000000421 21 6 -0.000000902 -0.000000317 -0.000000223 22 6 -0.000001353 -0.000001925 -0.000000911 23 6 -0.000002514 -0.000003640 -0.000001663 24 6 -0.000003078 -0.000003773 -0.000001790 25 6 -0.000002594 -0.000002151 -0.000001159 26 6 0.000000222 0.000000900 0.000000349 27 6 -0.000000939 -0.000000502 -0.000000303 28 6 -0.000000940 -0.000000324 -0.000000276 29 6 0.000000193 0.000001172 0.000000443 30 6 0.000001361 0.000002568 0.000001151 31 6 0.000001408 0.000002362 0.000001111 32 1 0.000005593 -0.000005621 -0.000001118 33 1 0.000005864 0.000000813 0.000001226 34 1 -0.000001086 -0.000000994 -0.000000535 35 1 -0.000000041 0.000004091 0.000001461 36 1 -0.000000061 0.000003893 0.000001377 37 1 -0.000000091 0.000001034 0.000000354 38 1 -0.000000945 -0.000001814 -0.000000830 39 1 -0.000003912 -0.000005111 -0.000002444 40 1 -0.000003054 -0.000002225 -0.000001284 41 1 -0.000001777 -0.000001740 -0.000000905 42 1 0.000000132 0.000001262 0.000000479 43 1 0.000002254 0.000003806 0.000001707 44 1 0.000003501 0.000001978 0.000001261 45 1 0.000002604 0.000000034 0.000000403 46 1 -0.000004204 0.000001596 -0.000000107 47 1 -0.000004146 0.000004348 0.000000893 48 1 -0.000003449 0.000003124 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 2.73D-12 DEPred=-3.58D-11 R=-7.63D-02 Trust test=-7.63D-02 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.06876431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 -0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00000 0.00000 1.23638 D6 -0.85902 -0.00000 0.00000 0.00000 0.00000 -0.85901 D7 -2.94172 -0.00000 0.00000 0.00000 0.00000 -2.94171 D8 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 -0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 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0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.874965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902062 8.102072 6.705077 2 9 0 -1.702574 11.028464 3.033264 3 9 0 2.318842 9.176361 -0.076732 4 8 0 1.178288 8.316411 4.488240 5 7 0 1.080200 11.285406 4.982139 6 7 0 2.363771 11.070292 5.335520 7 7 0 2.163348 13.021398 4.213837 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574655 4.013444 12.030590 10 6 0 2.969182 12.138497 4.854046 11 6 0 0.981864 12.445091 4.312198 12 6 0 0.046733 10.313284 5.239720 13 6 0 0.063703 9.133619 4.237822 14 6 0 -1.257052 8.317691 4.394704 15 6 0 -1.259679 7.087759 3.486267 16 6 0 -1.426512 7.894096 5.823190 17 6 0 -2.170214 7.374784 8.071377 18 6 0 -0.876675 7.028129 7.795303 19 6 0 2.819456 4.524339 11.314594 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207130 6.275973 10.079606 22 6 0 0.688125 5.664691 10.935349 23 6 0 1.889298 5.153216 10.433607 24 6 0 2.179042 5.260858 9.070832 25 6 0 1.273950 5.871867 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175155 1.993055 28 6 0 1.315272 9.632001 0.691720 29 6 0 0.419273 10.535665 0.152273 30 6 0 -0.609693 11.000295 0.959587 31 6 0 -0.701807 10.541711 2.258273 32 1 0 4.029086 12.288390 4.976040 33 1 0 0.044315 12.819359 3.936153 34 1 0 0.998556 7.859077 5.327152 35 1 0 -2.084889 8.972551 4.124020 36 1 0 -2.727205 7.231682 8.980918 37 1 0 -1.123440 6.682014 10.483728 38 1 0 0.467965 5.586140 11.989918 39 1 0 3.106841 4.864827 8.684373 40 1 0 1.491702 5.950089 7.168668 41 1 0 1.938783 8.470469 2.379798 42 1 0 0.529073 10.867666 -0.869149 43 1 0 -1.335777 11.712362 0.596516 44 1 0 -0.907791 10.831037 5.207129 45 1 0 0.197756 9.919867 6.242131 46 1 0 -0.407912 6.452240 3.720868 47 1 0 -2.174116 6.514477 3.626851 48 1 0 -1.195166 7.385552 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381500 3.407045 5.619117 3.011393 0.000000 6 N 6.197984 4.673039 5.734237 3.115624 1.348595 7 N 7.487618 4.506761 5.763460 4.814825 2.185673 8 N 2.551168 5.225255 7.393329 2.797032 4.522064 9 N 9.328763 12.570263 13.221952 9.008060 10.429976 10 C 7.361423 5.135438 5.788762 4.236679 2.076638 11 C 6.298616 3.293738 5.633367 4.137097 1.342893 12 C 3.966374 2.905168 5.892346 2.415086 1.442020 13 C 3.993395 2.856769 4.868558 1.404578 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753264 3.991306 5.464708 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300227 17 C 1.712111 6.241045 9.475705 4.993796 5.949919 18 C 2.538531 6.273899 8.763285 4.101124 5.465131 19 C 8.172122 11.460053 12.314797 7.979496 9.425339 20 C 3.975685 7.546539 9.492245 4.775284 6.240493 21 C 4.688788 8.629800 10.860202 6.111149 7.261942 22 C 6.060153 9.845224 11.672917 6.988354 8.196759 23 C 6.749431 10.108668 11.262213 6.771908 8.244811 24 C 6.283861 9.207847 9.951313 5.598042 7.363426 25 C 4.971694 7.898491 8.994510 4.464892 6.312587 26 C 5.203094 2.364143 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502470 4.066980 1.343607 4.020336 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831202 2.344210 3.602362 4.780325 4.372408 31 C 5.528746 1.356124 4.054720 3.668715 3.338873 32 H 8.279833 6.181725 6.175773 4.913412 3.114795 33 H 6.212961 2.659725 5.877768 4.676242 2.126066 34 H 4.143976 4.754265 5.716673 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348358 4.012911 36 H 2.442867 7.130217 10.549189 6.050923 6.849762 37 H 4.411152 8.645023 11.383953 6.626846 7.504314 38 H 6.754001 10.702886 12.724758 8.014619 9.053476 39 H 7.106636 9.646549 9.796286 5.765439 7.683596 40 H 4.914378 7.286621 7.974259 3.589206 5.780644 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892013 43 H 7.266496 2.557342 4.498978 5.744434 5.025229 44 H 3.697055 2.323003 6.408456 3.345426 2.051628 45 H 3.623199 3.890638 6.706701 2.570729 2.056935 46 H 4.224717 4.805286 5.410895 2.565156 5.211984 47 H 3.539186 4.577201 6.402251 3.902252 5.932043 48 H 4.648329 3.725417 4.679271 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685978 0.000000 9 N 9.802515 12.009856 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857525 0.000000 11 C 2.201574 1.318223 5.760067 11.721297 2.082555 12 C 2.439447 3.586973 3.289171 9.912121 3.467110 13 C 3.200930 4.418587 2.955141 9.963443 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692951 6.888726 3.133415 10.287256 6.727855 16 C 4.969133 6.462689 1.301350 8.865829 6.186784 17 C 6.457453 8.095964 2.300788 7.744513 7.710873 18 C 5.734989 7.614980 1.376318 6.843998 7.039707 19 C 8.877301 11.092846 6.465355 1.159306 9.986816 20 C 6.213898 8.285749 2.455674 5.377982 7.509302 21 C 7.218128 9.248090 3.729224 4.819468 8.471400 22 C 7.961557 10.073537 4.867494 3.501175 9.170366 23 C 7.824794 10.033391 5.070902 2.586476 9.005099 24 C 6.909139 9.155143 4.228730 3.501991 8.106018 25 C 6.045686 8.245134 2.849338 4.821079 7.314096 26 C 3.629076 4.166224 4.411394 11.314361 4.264340 27 C 4.008878 4.540348 5.169763 11.529886 4.474951 28 C 4.973219 4.961103 6.512327 12.854686 5.132533 29 C 5.561739 5.071190 7.179928 13.913669 5.583706 30 C 5.291047 4.729139 6.659036 13.743797 5.410237 31 C 4.375685 4.264058 5.336797 12.506181 4.771155 32 H 2.094341 2.144582 6.878297 10.883378 1.077380 33 H 3.224491 2.146679 6.089716 12.471061 3.140215 34 H 3.489381 5.407936 1.967710 8.146242 4.735043 35 H 5.065454 5.869306 3.314984 10.914990 6.008310 36 H 7.344513 8.953400 3.340411 7.705258 8.576521 37 H 7.610628 9.502752 4.075148 5.620155 8.843985 38 H 8.828987 10.891502 5.825490 3.482319 10.005505 39 H 7.090470 9.349092 4.862102 3.484375 8.221716 40 H 5.507940 7.693214 2.492084 5.632723 6.770288 41 H 3.959291 4.911729 4.922409 10.755414 4.542912 42 H 6.473415 5.757271 8.248440 14.921769 6.350127 43 H 6.046244 5.200237 7.413645 14.632967 6.069665 44 H 3.282810 3.900796 3.764377 10.636330 4.106706 45 H 2.614773 4.194881 2.694352 8.932835 3.811810 46 H 5.622787 7.071650 2.925230 9.532053 6.709871 47 H 6.653376 7.842077 3.442707 10.484577 7.719399 48 H 5.883880 6.795909 4.133235 11.228419 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055142 4.644127 4.772843 3.903955 4.683448 18 C 6.702960 4.263325 4.239466 3.656738 4.326435 19 C 10.730732 8.837645 8.883712 8.882134 9.192016 20 C 7.543906 5.242765 5.251222 4.912999 5.438427 21 C 8.528465 6.307839 6.508912 6.130992 6.725992 22 C 9.482944 7.379769 7.568370 7.321349 7.829935 23 C 9.563814 7.549690 7.587105 7.508780 7.869184 24 C 8.700060 6.689632 6.544534 6.558746 6.808064 25 C 7.654340 5.489418 5.290310 5.200558 5.507876 26 C 3.286686 2.527581 1.516864 2.516092 3.004560 27 C 4.015940 3.635035 2.525563 3.555352 3.568935 28 C 4.597010 4.770496 3.793369 4.696418 4.573077 29 C 4.611658 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406299 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077258 2.824837 3.698116 4.708380 5.895255 34 H 4.697013 2.633770 1.919648 2.483455 3.013870 35 H 4.636693 2.754299 2.157624 1.089690 2.154098 36 H 7.920465 5.584583 5.822670 4.937016 5.689071 37 H 8.702479 6.484986 6.814031 6.306307 7.010538 38 H 10.308088 8.251576 8.534813 8.253747 8.806344 39 H 9.005101 7.135516 6.874234 7.026172 7.143405 40 H 7.113677 4.984601 4.556743 4.566844 4.735448 41 H 4.521890 3.892939 2.721754 3.781077 3.655998 42 H 5.435039 6.152907 5.413376 6.115616 6.037961 43 H 4.440118 5.042628 4.676277 5.094725 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180244 4.173880 2.771184 2.157545 1.088315 47 H 6.752932 4.686625 3.498718 2.163836 1.088398 48 H 5.817111 4.236185 2.805013 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072040 8.467761 7.876908 11.882601 8.742264 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499300 6.780695 6.560072 11.429129 7.715334 32 H 7.056276 8.494466 7.725612 10.095591 8.029955 33 H 5.475625 7.186628 7.019944 11.443346 8.012823 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719394 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580873 2.144141 41 H 4.849161 7.104818 6.271750 9.807043 6.924377 42 H 7.579831 9.970926 9.580757 13.925776 10.588266 43 H 6.473447 8.682420 8.600893 13.557685 9.809166 44 H 3.045362 4.662973 4.600188 9.537711 5.744852 45 H 2.630115 3.928215 3.453824 7.855884 4.313813 46 H 2.745224 4.783693 4.141547 8.473333 5.015218 47 H 2.699290 4.527025 4.395815 9.380714 5.560382 48 H 3.427760 5.713927 5.375396 10.150844 6.475446 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678364 27 C 8.708340 9.621393 9.373711 8.144680 7.051946 28 C 10.085288 11.002944 10.737476 9.490127 8.418092 29 C 10.820780 11.835260 11.697759 10.510046 9.360672 30 C 10.278912 11.387222 11.410099 10.320392 9.088989 31 C 8.922694 10.050317 10.128465 9.088326 7.828923 32 H 8.952154 9.515712 9.234416 8.341235 7.701099 33 H 8.978928 10.029582 10.217174 9.383653 8.255838 34 H 5.152253 6.030221 5.847307 4.707381 3.523101 35 H 6.801949 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289016 9.090324 8.710365 7.424908 6.429672 42 H 11.895414 12.901256 12.738032 11.530912 10.401183 43 H 10.988956 12.147509 12.255279 11.215610 9.954354 44 H 6.706755 7.877219 8.208376 7.448734 6.200835 45 H 5.307364 6.353997 6.568924 5.799432 4.633502 46 H 6.364348 7.339637 7.212871 6.060845 4.841173 47 H 6.750108 7.894853 8.043401 7.082265 5.781782 48 H 7.781490 8.868910 8.852951 7.736326 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146366 5.145834 5.725084 6.274673 6.269718 33 H 3.384819 4.294047 4.722385 4.435493 3.549178 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037522 36 H 7.235090 8.257740 9.529635 9.937886 9.111973 37 H 8.324821 9.154261 10.513475 11.134161 10.469993 38 H 10.034888 10.648208 12.030635 12.830822 12.334611 39 H 8.106738 8.179953 9.477245 10.591419 10.541770 40 H 5.850908 6.104234 7.452412 8.450290 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360029 3.612581 4.717624 5.485751 5.324490 47 H 3.996329 4.612015 5.523565 5.913401 5.448328 48 H 2.664193 3.039432 3.796018 4.215344 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728743 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378309 5.239261 0.000000 35 H 2.802890 7.007241 4.400766 3.492131 0.000000 36 H 7.762247 9.341135 8.022039 5.255941 5.199293 37 H 9.095776 9.397585 9.049939 5.699002 6.827652 38 H 10.983213 10.334226 10.833378 7.059761 8.936285 39 H 9.382301 8.349345 9.757010 4.968031 8.038922 40 H 7.071524 7.170773 7.728580 2.697890 5.585442 41 H 3.358203 5.068171 4.992403 3.153525 4.414106 42 H 3.376697 6.959511 5.209129 6.904069 5.946091 43 H 2.129267 6.949374 3.779322 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532862 2.452072 45 H 4.131226 4.678886 3.707848 2.392765 3.254884 46 H 4.353083 7.437947 6.386789 2.556852 3.053973 47 H 4.501034 8.581264 6.690937 3.842501 2.509435 48 H 3.199724 7.599718 5.770378 3.655813 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845872 10.140861 7.356132 5.430052 42 H 10.993068 12.212219 13.901577 11.573623 9.471838 43 H 9.607848 11.095334 13.061152 11.490823 9.186491 44 H 5.523323 6.715906 8.683771 7.987750 5.781769 45 H 4.825214 5.497308 7.203559 6.323033 4.276904 46 H 5.801273 6.804488 8.360292 6.285678 3.968377 47 H 5.430131 6.938930 8.819484 7.495891 5.128472 48 H 6.718470 8.073492 9.858023 7.989849 5.623889 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373232 6.437560 6.188004 4.651099 4.329901 47 H 4.721968 6.817001 6.074845 4.767971 4.905318 48 H 3.316996 5.104603 4.705759 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769094311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370622269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004753 0.000001651 2 9 0.000002566 0.000003777 0.000001736 3 9 -0.000001970 -0.000001757 -0.000001010 4 8 -0.000000837 -0.000001129 -0.000000545 5 7 0.000004045 -0.000000870 0.000000155 6 7 0.000003965 -0.000003159 -0.000000463 7 7 0.000006317 -0.000002550 0.000000114 8 7 -0.000001408 0.000001089 0.000000172 9 7 -0.000003377 -0.000006663 -0.000002880 10 6 0.000005274 -0.000003957 -0.000000580 11 6 0.000005403 -0.000000755 0.000000662 12 6 0.000002620 0.000000376 0.000000606 13 6 0.000000190 0.000000803 0.000000228 14 6 -0.000000921 0.000002731 0.000000826 15 6 -0.000003317 0.000002994 0.000000590 16 6 -0.000000569 0.000002542 0.000000890 17 6 -0.000000370 0.000003210 0.000001090 18 6 -0.000000912 0.000001306 0.000000214 19 6 -0.000003052 -0.000005234 -0.000002516 20 6 -0.000001528 -0.000000394 -0.000000404 21 6 -0.000000945 -0.000000319 -0.000000241 22 6 -0.000001289 -0.000001977 -0.000000951 23 6 -0.000002462 -0.000003666 -0.000001638 24 6 -0.000003081 -0.000003764 -0.000001702 25 6 -0.000002580 -0.000002149 -0.000001166 26 6 0.000000291 0.000000909 0.000000362 27 6 -0.000000932 -0.000000535 -0.000000300 28 6 -0.000001034 -0.000000327 -0.000000137 29 6 0.000000218 0.000001203 0.000000402 30 6 0.000001349 0.000002581 0.000001169 31 6 0.000001360 0.000002381 0.000001101 32 1 0.000005584 -0.000005625 -0.000001138 33 1 0.000005849 0.000000850 0.000001266 34 1 -0.000001099 -0.000001000 -0.000000528 35 1 -0.000000055 0.000004095 0.000001454 36 1 -0.000000073 0.000003889 0.000001408 37 1 -0.000000106 0.000001023 0.000000352 38 1 -0.000000967 -0.000001822 -0.000000814 39 1 -0.000003916 -0.000005074 -0.000002444 40 1 -0.000003049 -0.000002203 -0.000001274 41 1 -0.000001783 -0.000001732 -0.000000920 42 1 0.000000134 0.000001267 0.000000470 43 1 0.000002265 0.000003805 0.000001715 44 1 0.000003456 0.000002021 0.000001239 45 1 0.000002599 0.000000014 0.000000435 46 1 -0.000004192 0.000001590 -0.000000120 47 1 -0.000004148 0.000004331 0.000000901 48 1 -0.000003451 0.000003119 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006663 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000044 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 4.50D-11 DEPred=-1.87D-12 R=-2.40D+01 Trust test=-2.40D+01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.73871752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.110232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902090 8.102003 6.705050 2 9 0 -1.702552 11.028491 3.033299 3 9 0 2.318806 9.176363 -0.076758 4 8 0 1.178279 8.316371 4.488211 5 7 0 1.080236 11.285373 4.982135 6 7 0 2.363818 11.070229 5.335459 7 7 0 2.163380 13.021371 4.213841 8 7 0 -0.479515 7.325995 6.511640 9 7 0 3.574670 4.013542 12.030639 10 6 0 2.969226 12.138438 4.853992 11 6 0 0.981890 12.445080 4.312234 12 6 0 0.046765 10.313257 5.239726 13 6 0 0.063705 9.133603 4.237815 14 6 0 -1.257060 8.317693 4.394701 15 6 0 -1.259715 7.087770 3.486252 16 6 0 -1.426518 7.894083 5.823184 17 6 0 -2.170242 7.374717 8.071350 18 6 0 -0.876688 7.028106 7.795294 19 6 0 2.819468 4.524416 11.314631 20 6 0 0.069471 6.386036 8.712875 21 6 0 -0.207172 6.275922 10.079596 22 6 0 0.688088 5.664666 10.935350 23 6 0 1.889303 5.153265 10.433632 24 6 0 2.179082 5.260956 9.070869 25 6 0 1.273984 5.871940 8.223276 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220301 9.175147 1.993038 28 6 0 1.315250 9.632010 0.691710 29 6 0 0.419263 10.535698 0.152283 30 6 0 -0.609689 11.000334 0.959612 31 6 0 -0.701800 10.541733 2.258292 32 1 0 4.029138 12.288312 4.975946 33 1 0 0.044333 12.819377 3.936240 34 1 0 0.998555 7.859048 5.327130 35 1 0 -2.084891 8.972567 4.124031 36 1 0 -2.727242 7.231591 8.980882 37 1 0 -1.123516 6.681905 10.483701 38 1 0 0.467901 5.586076 11.989911 39 1 0 3.106913 4.864985 8.684427 40 1 0 1.491765 5.950200 7.168701 41 1 0 1.938757 8.470445 2.379766 42 1 0 0.529060 10.867711 -0.869135 43 1 0 -1.335764 11.712418 0.596557 44 1 0 -0.907754 10.831021 5.207157 45 1 0 0.197800 9.919828 6.242131 46 1 0 -0.407948 6.452242 3.720830 47 1 0 -2.174153 6.514493 3.626848 48 1 0 -1.195220 7.385572 2.441254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846130 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648627 4.215631 4.783234 0.000000 5 N 5.381561 3.407030 5.619108 3.011402 0.000000 6 N 6.198058 4.673012 5.734182 3.115616 1.348595 7 N 7.487676 4.506738 5.763461 4.814844 2.185673 8 N 2.551169 5.225241 7.393338 2.797033 4.522043 9 N 9.328763 12.570231 13.221988 9.008066 10.429915 10 C 7.361493 5.135408 5.788715 4.236683 2.076638 11 C 6.298665 3.293725 5.633391 4.137121 1.342892 12 C 3.966429 2.905166 5.892343 2.415088 1.442021 13 C 3.993417 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789480 2.437134 3.822977 15 C 3.753228 3.991310 5.464711 2.908125 5.033180 16 C 1.731540 4.205254 7.104999 2.957270 4.300235 17 C 1.712111 6.241054 9.475713 4.993815 5.949965 18 C 2.538531 6.273893 8.763298 4.101136 5.465138 19 C 8.172122 11.460022 12.314829 7.979501 9.425284 20 C 3.975686 7.546524 9.492263 4.775294 6.240477 21 C 4.688785 8.629795 10.860232 6.111178 7.261964 22 C 6.060151 9.845212 11.672951 6.988379 8.196761 23 C 6.749432 10.108641 11.262242 6.771915 8.244765 24 C 6.283864 9.207811 9.951332 5.598028 7.363341 25 C 4.971698 7.898458 8.994522 4.464876 6.312510 26 C 5.203109 2.364142 3.615168 2.348881 2.871526 27 C 6.352070 3.613875 2.343240 2.639156 3.661607 28 C 7.502475 4.066980 1.343608 4.020334 4.603975 29 C 7.739057 3.611814 2.347022 4.929684 4.932177 30 C 6.831214 2.344210 3.602363 4.780324 4.372389 31 C 5.528762 1.356124 4.054720 3.668714 3.338858 32 H 8.279909 6.181690 6.175700 4.913409 3.114795 33 H 6.212997 2.659733 5.877833 4.676277 2.126067 34 H 4.143997 4.754262 5.716676 0.972230 3.444618 35 H 2.843827 2.358539 6.089393 3.348357 4.012909 36 H 2.442867 7.130230 10.549198 6.050945 6.849818 37 H 4.411146 8.645032 11.383989 6.626888 7.504376 38 H 6.753997 10.702880 12.724798 8.014652 9.053499 39 H 7.106640 9.646503 9.796298 5.765408 7.683474 40 H 4.914386 7.286580 7.974259 3.589160 5.780528 41 H 6.502125 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.891995 43 H 7.266509 2.557343 4.498979 5.744433 5.025208 44 H 3.697107 2.323005 6.408458 3.345427 2.051627 45 H 3.623272 3.890639 6.706695 2.570729 2.056938 46 H 4.224692 4.805284 5.410887 2.565145 5.211980 47 H 3.539125 4.577214 6.402260 3.902244 5.932044 48 H 4.648293 3.725421 4.679283 3.269543 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846362 6.685961 0.000000 9 N 9.802470 12.009789 7.607109 0.000000 10 C 1.318864 1.356005 6.148270 10.857475 0.000000 11 C 2.201574 1.318223 5.760045 11.721225 2.082555 12 C 2.439448 3.586974 3.289144 9.912064 3.467111 13 C 3.200916 4.418592 2.955133 9.963433 4.225016 14 C 4.644592 5.818652 2.463630 10.008940 5.715815 15 C 5.692937 6.888729 3.133438 10.287308 6.727845 16 C 4.969147 6.462695 1.301349 8.865832 6.186796 17 C 6.457523 8.096009 2.300788 7.744512 7.710938 18 C 5.735017 7.614988 1.376318 6.843999 7.039731 19 C 8.877262 11.092786 6.465358 1.159305 9.986773 20 C 6.213905 8.285736 2.455676 5.377983 7.509306 21 C 7.218185 9.248117 3.729227 4.819467 8.471454 22 C 7.961593 10.073544 4.867497 3.501174 9.170400 23 C 7.824768 10.033345 5.070905 2.586476 9.005069 24 C 6.909056 9.155053 4.228732 3.501992 8.105932 25 C 6.045613 8.245057 2.849339 4.821080 7.314023 26 C 3.629040 4.166222 4.411391 11.314358 4.264312 27 C 4.008833 4.540353 5.169768 11.529902 4.474917 28 C 4.973165 4.961099 6.512332 12.854706 5.132485 29 C 5.561684 5.071171 7.179931 13.913678 5.583650 30 C 5.290999 4.729114 6.659034 13.743790 5.410186 31 C 4.375646 4.264040 5.336791 12.506167 4.771117 32 H 2.094341 2.144581 6.878291 10.883338 1.077380 33 H 3.224491 2.146678 6.089691 12.470978 3.140214 34 H 3.489369 5.407940 1.967714 8.146245 4.735038 35 H 5.065447 5.869301 3.314982 10.914989 6.008301 36 H 7.344599 8.953458 3.340410 7.705255 8.576603 37 H 7.610734 9.502824 4.075151 5.620153 8.844090 38 H 8.829052 10.891534 5.825493 3.482317 10.005569 39 H 7.090334 9.348959 4.862103 3.484377 8.221577 40 H 5.507808 7.693096 2.492085 5.632723 6.770160 41 H 3.959252 4.911743 4.922417 10.755443 4.542889 42 H 6.473356 5.757248 8.248444 14.921781 6.350066 43 H 6.046197 5.200203 7.413641 14.632952 6.069611 44 H 3.282813 3.900791 3.764342 10.636261 4.106706 45 H 2.614786 4.194881 2.694320 8.932765 3.811818 46 H 5.622768 7.071651 2.925267 9.532126 6.709858 47 H 6.653365 7.842080 3.442726 10.484628 7.719391 48 H 5.883865 6.795917 4.133258 11.228479 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437220 1.547804 0.000000 14 C 4.696277 2.529092 1.560366 0.000000 15 C 5.865817 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891952 2.504110 1.499575 2.477744 17 C 7.055173 4.644161 4.772859 3.903954 4.683431 18 C 6.702957 4.263322 4.239471 3.656740 4.326443 19 C 10.730665 8.837592 8.883702 8.882143 9.192063 20 C 7.543882 5.242742 5.251220 4.913004 5.438451 21 C 8.528472 6.307844 6.508925 6.130997 6.726003 22 C 9.482932 7.379758 7.568379 7.321356 7.829957 23 C 9.563758 7.549644 7.587097 7.508788 7.869226 24 C 8.699971 6.689557 6.544510 6.558754 6.808121 25 C 7.654263 5.489348 5.290285 5.200565 5.507928 26 C 3.286702 2.527579 1.516863 2.516092 3.004562 27 C 4.015964 3.635033 2.525562 3.555352 3.568936 28 C 4.597029 4.770493 3.793368 4.696419 4.573081 29 C 4.611668 5.105909 4.334036 5.072249 5.081586 30 C 3.982523 4.384334 3.832070 4.406301 4.702616 31 C 3.267448 3.082450 2.547025 3.133514 3.707966 32 H 3.122628 4.453057 5.120711 6.636833 7.565499 33 H 1.077257 2.824839 3.698142 4.708393 5.895281 34 H 4.697018 2.633759 1.919646 2.483461 3.013882 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920505 5.584624 5.822689 4.937014 5.689049 37 H 8.702524 6.485025 6.814059 6.306311 7.010533 38 H 10.308096 8.251581 8.534829 8.253752 8.806358 39 H 9.004979 7.135415 6.874196 7.026180 7.143475 40 H 7.113568 4.984500 4.556699 4.566852 4.735519 41 H 4.521919 3.892938 2.721754 3.781077 3.655998 42 H 5.435047 6.152903 5.413375 6.115619 6.037969 43 H 4.440109 5.042624 4.676276 5.094728 5.453759 44 H 2.641368 1.086391 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180252 4.173877 2.771178 2.157545 1.088315 47 H 6.752942 4.686626 3.498718 2.163836 1.088399 48 H 5.817129 4.236190 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015633 2.496410 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520975 4.937979 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709557 1.398160 26 C 3.835228 6.192133 5.723864 10.261827 6.736606 27 C 4.828746 7.189103 6.532482 10.539389 7.366121 28 C 6.072043 8.467769 7.876916 11.882619 8.742276 29 C 6.522588 8.911170 8.508719 12.903275 9.519757 30 C 5.828408 8.133711 7.910527 12.685545 9.047988 31 C 4.499301 6.780704 6.560072 11.429116 7.715329 32 H 7.056290 8.494542 7.725646 10.095559 8.029972 33 H 5.475626 7.186640 7.019929 11.443269 8.012786 34 H 2.475535 4.219786 3.209179 7.091238 3.807391 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719386 2.721822 4.570812 2.155594 38 H 6.851586 5.051153 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667692 3.397125 40 H 3.755726 4.031665 2.676578 4.580872 2.144142 41 H 4.849164 7.104831 6.271763 9.807069 6.924395 42 H 7.579834 9.970934 9.580764 13.925787 10.588274 43 H 6.473449 8.682427 8.600892 13.557671 9.809161 44 H 3.045359 4.662995 4.600173 9.537646 5.744817 45 H 2.630127 3.928264 3.453824 7.855818 4.313784 46 H 2.745229 4.783688 4.141569 8.473402 5.015259 47 H 2.699282 4.526986 4.395812 9.380761 5.560398 48 H 3.427759 5.713910 5.375406 10.150899 6.475472 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002525 7.889273 6.678349 27 C 8.708363 9.621417 9.373725 8.144681 7.051945 28 C 10.085311 11.002969 10.737492 9.490133 8.418095 29 C 10.820797 11.835276 11.697766 10.510044 9.360668 30 C 10.278920 11.387227 11.410094 10.320377 9.088975 31 C 8.922700 10.050319 10.128454 9.088304 7.828903 32 H 8.952228 9.515766 9.234398 8.341152 7.701029 33 H 8.978913 10.029549 10.217108 9.383565 8.255762 34 H 5.152280 6.030243 5.847312 4.707367 3.523084 35 H 6.801946 8.063851 8.378087 7.511905 6.140011 36 H 2.910537 4.235527 5.267107 5.288054 4.293300 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289048 9.090357 8.710390 7.424919 6.429678 42 H 11.895431 12.901273 12.738042 11.530913 10.401182 43 H 10.988959 12.147507 12.255268 11.215590 9.954336 44 H 6.706743 7.877191 8.208318 7.448654 6.200762 45 H 5.307371 6.353983 6.568865 5.799338 4.633412 46 H 6.364378 7.339678 7.212934 6.060924 4.841247 47 H 6.750103 7.894862 8.043441 7.082329 5.781840 48 H 7.781505 8.868936 8.852999 7.736388 6.466825 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146328 5.145784 5.725016 6.274598 6.269653 33 H 3.384865 4.294105 4.722447 4.435548 3.549222 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037525 36 H 7.235104 8.257751 9.529644 9.937895 9.111982 37 H 8.324847 9.154293 10.513505 11.134185 10.470011 38 H 10.034906 10.648239 12.030666 12.830843 12.334621 39 H 8.106712 8.179945 9.477242 10.591408 10.541746 40 H 5.850878 6.104217 7.452402 8.450277 8.274827 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234495 4.261355 45 H 3.443952 4.433378 5.669101 6.124915 5.452022 46 H 3.360022 3.612571 4.717616 5.485746 5.324487 47 H 3.996335 4.612020 5.523575 5.913416 5.448345 48 H 2.664202 3.039443 3.796030 4.215357 3.950267 31 32 33 34 35 31 C 0.000000 32 H 5.728696 0.000000 33 H 2.925728 4.152311 0.000000 34 H 4.416534 5.378303 5.239273 0.000000 35 H 2.802892 7.007230 4.400773 3.492135 0.000000 36 H 7.762259 9.341231 8.022057 5.255965 5.199289 37 H 9.095794 9.397712 9.049955 5.699041 6.827648 38 H 10.983220 10.334315 10.833359 7.059790 8.936281 39 H 9.382269 8.349198 9.756897 4.968001 8.038922 40 H 7.071493 7.170641 7.728484 2.697840 5.585444 41 H 3.358204 5.068131 4.992461 3.153529 4.414106 42 H 3.376697 6.959427 5.209183 6.904070 5.946093 43 H 2.129267 6.949307 3.779352 6.532674 4.528913 44 H 2.970169 5.152674 2.544652 3.532850 2.452074 45 H 4.131224 4.678897 3.707838 2.392750 3.254893 46 H 4.353079 7.437927 6.386812 2.556864 3.053972 47 H 4.501047 8.581251 6.690961 3.842507 2.509439 48 H 3.199732 7.599699 5.770416 3.655832 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178083 8.845912 10.140901 7.356133 5.430040 42 H 10.993075 12.212243 13.901600 11.573617 9.471829 43 H 9.607857 11.095347 13.061155 11.490795 9.186466 44 H 5.523354 6.715925 8.683756 7.987650 5.781675 45 H 4.825272 5.497358 7.203564 6.322910 4.276778 46 H 5.801263 6.804499 8.360326 6.285772 3.968472 47 H 5.430084 6.938898 8.819480 7.495976 5.128558 48 H 6.718447 8.073490 9.858042 7.989926 5.623961 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477667 7.181805 6.118635 1.767398 0.000000 46 H 3.373221 6.437557 6.188003 4.651095 4.329902 47 H 4.721969 6.817018 6.074865 4.767972 4.905322 48 H 3.317007 5.104617 4.705768 4.427637 4.775942 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770265052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371793032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000030 -0.000025 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 314. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2016 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 0.000004693 0.000001695 2 9 0.000002519 0.000003739 0.000001783 3 9 -0.000002287 -0.000001610 -0.000000751 4 8 -0.000000968 -0.000000844 -0.000000408 5 7 0.000003998 -0.000001427 0.000000587 6 7 0.000003797 -0.000003134 -0.000000704 7 7 0.000006101 -0.000002546 0.000000088 8 7 -0.000001021 0.000000871 0.000000174 9 7 -0.000003236 -0.000006696 -0.000002908 10 6 0.000005326 -0.000003917 -0.000000513 11 6 0.000005696 -0.000000490 0.000000517 12 6 0.000002759 0.000000861 0.000000620 13 6 0.000000501 0.000000379 0.000000436 14 6 -0.000000921 0.000002844 0.000000919 15 6 -0.000003340 0.000002898 0.000000311 16 6 -0.000001181 0.000002825 0.000000743 17 6 -0.000000267 0.000003306 0.000001266 18 6 -0.000001110 0.000001300 0.000000228 19 6 -0.000003198 -0.000005286 -0.000002314 20 6 -0.000001546 -0.000000374 -0.000000361 21 6 -0.000000941 -0.000000278 -0.000000206 22 6 -0.000001549 -0.000001826 -0.000000799 23 6 -0.000002293 -0.000003725 -0.000001777 24 6 -0.000003077 -0.000003741 -0.000001930 25 6 -0.000002524 -0.000002143 -0.000001208 26 6 0.000000138 0.000000802 0.000000231 27 6 -0.000000937 -0.000000447 -0.000000343 28 6 -0.000000504 -0.000000468 -0.000000626 29 6 0.000000020 0.000001156 0.000000580 30 6 0.000001304 0.000002620 0.000001129 31 6 0.000001471 0.000002426 0.000000988 32 1 0.000005577 -0.000005653 -0.000001063 33 1 0.000005807 0.000000733 0.000001107 34 1 -0.000001146 -0.000001006 -0.000000521 35 1 0.000000018 0.000004072 0.000001433 36 1 -0.000000096 0.000003885 0.000001357 37 1 -0.000000050 0.000001006 0.000000345 38 1 -0.000000945 -0.000001828 -0.000000792 39 1 -0.000003902 -0.000005134 -0.000002445 40 1 -0.000003079 -0.000002240 -0.000001273 41 1 -0.000001824 -0.000001744 -0.000000884 42 1 0.000000155 0.000001265 0.000000437 43 1 0.000002286 0.000003790 0.000001706 44 1 0.000003400 0.000001892 0.000001334 45 1 0.000002625 0.000000047 0.000000410 46 1 -0.000004176 0.000001565 -0.000000031 47 1 -0.000004123 0.000004432 0.000000859 48 1 -0.000003428 0.000003150 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000072 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.00D-11 DEPred=-3.11D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.64201993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48226 0.51774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.696258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902075 8.102040 6.705065 2 9 0 -1.702562 11.028477 3.033281 3 9 0 2.318824 9.176359 -0.076745 4 8 0 1.178284 8.316392 4.488227 5 7 0 1.080217 11.285391 4.982136 6 7 0 2.363794 11.070263 5.335489 7 7 0 2.163363 13.021386 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574662 4.013489 12.030612 10 6 0 2.969203 12.138470 4.854018 11 6 0 0.981876 12.445087 4.312214 12 6 0 0.046749 10.313272 5.239723 13 6 0 0.063704 9.133612 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259697 7.087766 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170227 7.374753 8.071365 18 6 0 -0.876681 7.028118 7.795300 19 6 0 2.819461 4.524374 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207153 6.275943 10.079601 22 6 0 0.688105 5.664673 10.935349 23 6 0 1.889300 5.153238 10.433619 24 6 0 2.179064 5.260909 9.070850 25 6 0 1.273969 5.871907 8.223265 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220310 9.175150 1.993047 28 6 0 1.315261 9.632003 0.691715 29 6 0 0.419268 10.535678 0.152278 30 6 0 -0.609691 11.000312 0.959598 31 6 0 -0.701803 10.541721 2.258282 32 1 0 4.029111 12.288354 4.975992 33 1 0 0.044323 12.819367 3.936193 34 1 0 0.998555 7.859063 5.327143 35 1 0 -2.084889 8.972560 4.124026 36 1 0 -2.727223 7.231640 8.980901 37 1 0 -1.123481 6.681953 10.483714 38 1 0 0.467930 5.586099 11.989913 39 1 0 3.106879 4.864910 8.684401 40 1 0 1.491737 5.950151 7.168686 41 1 0 1.938770 8.470456 2.379783 42 1 0 0.529066 10.867684 -0.869143 43 1 0 -1.335770 11.712387 0.596535 44 1 0 -0.907773 10.831030 5.207143 45 1 0 0.197779 9.919850 6.242131 46 1 0 -0.407932 6.452240 3.720852 47 1 0 -2.174136 6.514488 3.626848 48 1 0 -1.195190 7.385563 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846118 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648617 4.215631 4.783235 0.000000 5 N 5.381529 3.407037 5.619113 3.011397 0.000000 6 N 6.198021 4.673025 5.734210 3.115620 1.348595 7 N 7.487646 4.506748 5.763462 4.814835 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522055 9 N 9.328763 12.570248 13.221968 9.008062 10.429949 10 C 7.361457 5.135422 5.788740 4.236682 2.076638 11 C 6.298640 3.293730 5.633380 4.137109 1.342893 12 C 3.966401 2.905167 5.892344 2.415087 1.442020 13 C 3.993406 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753247 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300231 17 C 1.712111 6.241050 9.475708 4.993805 5.949942 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460038 12.314812 7.979498 9.425315 20 C 3.975686 7.546532 9.492253 4.775288 6.240487 21 C 4.688787 8.629800 10.860217 6.111164 7.261958 22 C 6.060152 9.845220 11.672934 6.988367 8.196765 23 C 6.749431 10.108655 11.262226 6.771911 8.244791 24 C 6.283863 9.207828 9.951320 5.598033 7.363384 25 C 4.971696 7.898473 8.994514 4.464882 6.312548 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932186 30 C 6.831207 2.344210 3.602362 4.780324 4.372398 31 C 5.528753 1.356124 4.054720 3.668715 3.338865 32 H 8.279870 6.181707 6.175739 4.913411 3.114795 33 H 6.212978 2.659727 5.877800 4.676258 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444622 35 H 2.843828 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549193 6.050933 6.849790 37 H 4.411149 8.645031 11.383972 6.626868 7.504352 38 H 6.753999 10.702886 12.724779 8.014636 9.053494 39 H 7.106638 9.646524 9.796289 5.765421 7.683534 40 H 4.914382 7.286598 7.974256 3.589180 5.780583 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892004 43 H 7.266502 2.557343 4.498979 5.744434 5.025218 44 H 3.697080 2.323005 6.408458 3.345426 2.051628 45 H 3.623235 3.890639 6.706698 2.570729 2.056936 46 H 4.224703 4.805285 5.410893 2.565153 5.211983 47 H 3.539158 4.577204 6.402253 3.902250 5.932043 48 H 4.648313 3.725418 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685971 0.000000 9 N 9.802497 12.009828 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857505 0.000000 11 C 2.201574 1.318223 5.760057 11.721265 2.082555 12 C 2.439447 3.586973 3.289159 9.912095 3.467110 13 C 3.200923 4.418589 2.955137 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133426 10.287281 6.727850 16 C 4.969141 6.462692 1.301349 8.865831 6.186791 17 C 6.457488 8.095986 2.300788 7.744513 7.710906 18 C 5.735005 7.614985 1.376318 6.843999 7.039720 19 C 8.877285 11.092821 6.465357 1.159306 9.986799 20 C 6.213904 8.285745 2.455675 5.377983 7.509307 21 C 7.218162 9.248109 3.729226 4.819467 8.471433 22 C 7.961581 10.073546 4.867496 3.501174 9.170390 23 C 7.824785 10.033372 5.070904 2.586476 9.005088 24 C 6.909099 9.155099 4.228731 3.501991 8.105976 25 C 6.045649 8.245095 2.849338 4.821079 7.314059 26 C 3.629058 4.166223 4.411392 11.314359 4.264326 27 C 4.008856 4.540351 5.169765 11.529893 4.474935 28 C 4.973193 4.961102 6.512329 12.854695 5.132510 29 C 5.561712 5.071181 7.179929 13.913673 5.583679 30 C 5.291023 4.729126 6.659034 13.743794 5.410211 31 C 4.375665 4.264049 5.336794 12.506174 4.771136 32 H 2.094341 2.144582 6.878296 10.883363 1.077380 33 H 3.224491 2.146679 6.089704 12.471023 3.140215 34 H 3.489377 5.407939 1.967711 8.146243 4.735042 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344556 8.953429 3.340411 7.705257 8.576562 37 H 7.610688 9.502796 4.075151 5.620154 8.844045 38 H 8.829027 10.891526 5.825492 3.482319 10.005545 39 H 7.090401 9.349025 4.862102 3.484376 8.221646 40 H 5.507871 7.693152 2.492084 5.632723 6.770221 41 H 3.959273 4.911737 4.922412 10.755427 4.542902 42 H 6.473386 5.757260 8.248441 14.921774 6.350097 43 H 6.046221 5.200220 7.413643 14.632960 6.069638 44 H 3.282812 3.900794 3.764360 10.636297 4.106706 45 H 2.614779 4.194881 2.694338 8.932802 3.811814 46 H 5.622780 7.071653 2.925247 9.532087 6.709867 47 H 6.653371 7.842077 3.442718 10.484604 7.719395 48 H 5.883870 6.795911 4.133246 11.228446 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055158 4.644144 4.772851 3.903954 4.683440 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730702 8.837621 8.883707 8.882138 9.192039 20 C 7.543896 5.242755 5.251221 4.913001 5.438439 21 C 8.528474 6.307845 6.508920 6.130995 6.725997 22 C 9.482944 7.379767 7.568376 7.321353 7.829945 23 C 9.563790 7.549669 7.587101 7.508784 7.869204 24 C 8.700016 6.689595 6.544521 6.558749 6.808092 25 C 7.654301 5.489382 5.290296 5.200561 5.507902 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555352 3.568935 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077257 2.824838 3.698128 4.708385 5.895266 34 H 4.697017 2.633765 1.919647 2.483458 3.013876 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920485 5.584603 5.822679 4.937015 5.689060 37 H 8.702509 6.485011 6.814048 6.306310 7.010535 38 H 10.308099 8.251583 8.534823 8.253750 8.806350 39 H 9.005039 7.135464 6.874213 7.026175 7.143440 40 H 7.113619 4.984548 4.556718 4.566847 4.735484 41 H 4.521905 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532477 10.539381 7.366115 28 C 6.072041 8.467764 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429123 7.715332 32 H 7.056284 8.494504 7.725631 10.095580 8.029966 33 H 5.475625 7.186634 7.019937 11.443311 8.012806 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924385 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682423 8.600892 13.557678 9.809164 44 H 3.045360 4.662983 4.600180 9.537681 5.744835 45 H 2.630122 3.928240 3.453825 7.855854 4.313800 46 H 2.745225 4.783689 4.141556 8.473365 5.015236 47 H 2.699287 4.527008 4.395816 9.380739 5.560392 48 H 3.427759 5.713919 5.375401 10.150869 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054913 9.002526 7.889279 6.678355 27 C 8.708352 9.621406 9.373717 8.144679 7.051943 28 C 10.085300 11.002957 10.737483 9.490128 8.418092 29 C 10.820789 11.835269 11.697762 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320383 9.088980 31 C 8.922699 10.050319 10.128460 9.088314 7.828911 32 H 8.952197 9.515745 9.234412 8.341195 7.701064 33 H 8.978925 10.029571 10.217144 9.383609 8.255799 34 H 5.152267 6.030233 5.847309 4.707372 3.523091 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289032 9.090340 8.710376 7.424912 6.429673 42 H 11.895423 12.901266 12.738036 11.530911 10.401181 43 H 10.988960 12.147510 12.255274 11.215599 9.954344 44 H 6.706752 7.877208 8.208349 7.448694 6.200798 45 H 5.307372 6.353994 6.568897 5.799386 4.633457 46 H 6.364360 7.339654 7.212900 6.060883 4.841208 47 H 6.750107 7.894859 8.043423 7.082300 5.781815 48 H 7.781496 8.868921 8.852973 7.736355 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146348 5.145810 5.725051 6.274636 6.269686 33 H 3.384841 4.294075 4.722415 4.435519 3.549198 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257745 9.529639 9.937890 9.111977 37 H 8.324836 9.154279 10.513492 11.134175 10.470005 38 H 10.034898 10.648225 12.030652 12.830834 12.334618 39 H 8.106723 8.179946 9.477241 10.591411 10.541756 40 H 5.850890 6.104222 7.452404 8.450280 8.274835 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925707 4.152312 0.000000 34 H 4.416534 5.378308 5.239267 0.000000 35 H 2.802890 7.007235 4.400767 3.492133 0.000000 36 H 7.762252 9.341183 8.022048 5.255952 5.199291 37 H 9.095788 9.397656 9.049954 5.699022 6.827651 38 H 10.983219 10.334279 10.833375 7.059776 8.936284 39 H 9.382283 8.349271 9.756952 4.968014 8.038921 40 H 7.071506 7.170704 7.728529 2.697862 5.585442 41 H 3.358203 5.068153 4.992431 3.153527 4.414105 42 H 3.376697 6.959470 5.209155 6.904070 5.946091 43 H 2.129267 6.949341 3.779335 6.532674 4.528910 44 H 2.970169 5.152673 2.544658 3.532856 2.452072 45 H 4.131225 4.678891 3.707843 2.392757 3.254889 46 H 4.353082 7.437940 6.386800 2.556859 3.053972 47 H 4.501038 8.581258 6.690946 3.842506 2.509436 48 H 3.199726 7.599706 5.770393 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845893 10.140882 7.356129 5.430043 42 H 10.993071 12.212233 13.901590 11.573617 9.471830 43 H 9.607853 11.095344 13.061156 11.490807 9.186475 44 H 5.523338 6.715920 8.683768 7.987699 5.781719 45 H 4.825243 5.497339 7.203567 6.322971 4.276838 46 H 5.801266 6.804490 8.360305 6.285724 3.968424 47 H 5.430110 6.938915 8.819483 7.495937 5.128520 48 H 6.718459 8.073491 9.858031 7.989885 5.623924 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188004 4.651097 4.329902 47 H 4.721968 6.817005 6.074851 4.767971 4.905321 48 H 3.316998 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769646376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371174333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000020 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 0.000004634 0.000001759 2 9 0.000002533 0.000003779 0.000001766 3 9 -0.000002075 -0.000001710 -0.000000928 4 8 -0.000000857 -0.000001047 -0.000000519 5 7 0.000004068 -0.000001079 0.000000333 6 7 0.000003813 -0.000003129 -0.000000580 7 7 0.000006312 -0.000002496 0.000000116 8 7 -0.000001049 0.000000994 0.000000038 9 7 -0.000003341 -0.000006664 -0.000002886 10 6 0.000005298 -0.000003957 -0.000000556 11 6 0.000005463 -0.000000785 0.000000616 12 6 0.000002733 0.000000576 0.000000590 13 6 0.000000283 0.000000667 0.000000303 14 6 -0.000000866 0.000002760 0.000000850 15 6 -0.000003356 0.000002973 0.000000529 16 6 -0.000001068 0.000002767 0.000000693 17 6 -0.000000421 0.000003292 0.000001046 18 6 -0.000001267 0.000001294 0.000000556 19 6 -0.000003142 -0.000005216 -0.000002516 20 6 -0.000001517 -0.000000398 -0.000000334 21 6 -0.000000935 -0.000000327 -0.000000166 22 6 -0.000001336 -0.000001940 -0.000000967 23 6 -0.000002413 -0.000003687 -0.000001646 24 6 -0.000003059 -0.000003779 -0.000001685 25 6 -0.000002487 -0.000002182 -0.000001193 26 6 0.000000266 0.000000857 0.000000359 27 6 -0.000000893 -0.000000536 -0.000000342 28 6 -0.000000909 -0.000000348 -0.000000292 29 6 0.000000185 0.000001182 0.000000466 30 6 0.000001357 0.000002593 0.000001126 31 6 0.000001344 0.000002425 0.000001027 32 1 0.000005591 -0.000005626 -0.000001121 33 1 0.000005816 0.000000855 0.000001224 34 1 -0.000001117 -0.000001000 -0.000000530 35 1 -0.000000035 0.000004082 0.000001454 36 1 -0.000000010 0.000003885 0.000001329 37 1 -0.000000075 0.000001015 0.000000335 38 1 -0.000000961 -0.000001823 -0.000000824 39 1 -0.000003916 -0.000005084 -0.000002453 40 1 -0.000003051 -0.000002206 -0.000001331 41 1 -0.000001802 -0.000001731 -0.000000899 42 1 0.000000141 0.000001263 0.000000472 43 1 0.000002271 0.000003799 0.000001721 44 1 0.000003415 0.000001997 0.000001265 45 1 0.000002604 0.000000002 0.000000435 46 1 -0.000004161 0.000001570 -0.000000095 47 1 -0.000004134 0.000004361 0.000000895 48 1 -0.000003437 0.000003127 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006664 RMS 0.000002402 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 0.000000039 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.91D-11 DEPred=-2.70D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.02639764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85904 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94174 D8 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00821 D11 -3.13763 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0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 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 0.000032 0.000004 NO Predicted change in Energy=-9.647629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902090 8.102004 6.705051 2 9 0 -1.702550 11.028492 3.033300 3 9 0 2.318804 9.176359 -0.076758 4 8 0 1.178278 8.316371 4.488212 5 7 0 1.080237 11.285373 4.982134 6 7 0 2.363819 11.070228 5.335457 7 7 0 2.163381 13.021371 4.213841 8 7 0 -0.479516 7.325996 6.511641 9 7 0 3.574672 4.013544 12.030637 10 6 0 2.969227 12.138438 4.853989 11 6 0 0.981891 12.445080 4.312234 12 6 0 0.046766 10.313258 5.239726 13 6 0 0.063705 9.133603 4.237816 14 6 0 -1.257061 8.317694 4.394702 15 6 0 -1.259716 7.087771 3.486253 16 6 0 -1.426519 7.894085 5.823185 17 6 0 -2.170243 7.374718 8.071351 18 6 0 -0.876689 7.028106 7.795295 19 6 0 2.819469 4.524416 11.314630 20 6 0 0.069471 6.386036 8.712875 21 6 0 -0.207176 6.275915 10.079595 22 6 0 0.688085 5.664658 10.935349 23 6 0 1.889304 5.153265 10.433632 24 6 0 2.179086 5.260964 9.070869 25 6 0 1.273987 5.871948 8.223277 26 6 0 0.190967 9.630617 2.810351 27 6 0 1.220300 9.175145 1.993038 28 6 0 1.315249 9.632007 0.691710 29 6 0 0.419263 10.535695 0.152283 30 6 0 -0.609689 11.000333 0.959612 31 6 0 -0.701799 10.541733 2.258293 32 1 0 4.029139 12.288311 4.975943 33 1 0 0.044333 12.819377 3.936240 34 1 0 0.998553 7.859047 5.327131 35 1 0 -2.084890 8.972569 4.124032 36 1 0 -2.727244 7.231592 8.980882 37 1 0 -1.123523 6.681890 10.483700 38 1 0 0.467895 5.586062 11.989908 39 1 0 3.106920 4.864999 8.684429 40 1 0 1.491771 5.950213 7.168703 41 1 0 1.938755 8.470442 2.379766 42 1 0 0.529059 10.867708 -0.869136 43 1 0 -1.335763 11.712418 0.596557 44 1 0 -0.907753 10.831022 5.207158 45 1 0 0.197802 9.919829 6.242131 46 1 0 -0.407952 6.452240 3.720833 47 1 0 -2.174157 6.514498 3.626845 48 1 0 -1.195217 7.385574 2.441255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846131 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648627 4.215631 4.783235 0.000000 5 N 5.381562 3.407029 5.619109 3.011402 0.000000 6 N 6.198060 4.673011 5.734181 3.115615 1.348595 7 N 7.487677 4.506736 5.763464 4.814845 2.185673 8 N 2.551168 5.225241 7.393338 2.797032 4.522044 9 N 9.328763 12.570229 13.221985 9.008063 10.429913 10 C 7.361494 5.135406 5.788716 4.236683 2.076638 11 C 6.298666 3.293724 5.633394 4.137122 1.342892 12 C 3.966431 2.905165 5.892343 2.415088 1.442021 13 C 3.993418 2.856768 4.868558 1.404578 2.493484 14 C 2.844355 3.065991 5.789479 2.437134 3.822977 15 C 3.753228 3.991309 5.464710 2.908126 5.033180 16 C 1.731540 4.205254 7.104998 2.957270 4.300235 17 C 1.712110 6.241055 9.475713 4.993815 5.949966 18 C 2.538531 6.273893 8.763297 4.101135 5.465139 19 C 8.172123 11.460021 12.314827 7.979499 9.425283 20 C 3.975686 7.546524 9.492263 4.775293 6.240478 21 C 4.688786 8.629798 10.860233 6.111179 7.261970 22 C 6.060151 9.845214 11.672951 6.988379 8.196766 23 C 6.749432 10.108641 11.262240 6.771913 8.244765 24 C 6.283865 9.207808 9.951328 5.598024 7.363336 25 C 4.971698 7.898455 8.994519 4.464871 6.312505 26 C 5.203110 2.364142 3.615168 2.348881 2.871526 27 C 6.352070 3.613875 2.343240 2.639157 3.661608 28 C 7.502475 4.066980 1.343608 4.020335 4.603975 29 C 7.739057 3.611814 2.347022 4.929684 4.932177 30 C 6.831214 2.344210 3.602363 4.780324 4.372389 31 C 5.528762 1.356124 4.054720 3.668715 3.338857 32 H 8.279911 6.181688 6.175701 4.913410 3.114795 33 H 6.212997 2.659731 5.877836 4.676277 2.126067 34 H 4.143997 4.754262 5.716677 0.972230 3.444619 35 H 2.843828 2.358538 6.089392 3.348357 4.012908 36 H 2.442866 7.130230 10.549197 6.050945 6.849820 37 H 4.411147 8.645038 11.383992 6.626891 7.504387 38 H 6.753997 10.702883 12.724800 8.014654 9.053507 39 H 7.106640 9.646497 9.796292 5.765402 7.683464 40 H 4.914386 7.286574 7.974253 3.589152 5.780516 41 H 6.502124 4.497759 2.584041 2.246688 3.928513 42 H 8.763002 4.498326 2.586835 5.969253 5.891995 43 H 7.266510 2.557343 4.498979 5.744433 5.025207 44 H 3.697108 2.323006 6.408459 3.345426 2.051627 45 H 3.623274 3.890639 6.706695 2.570728 2.056938 46 H 4.224689 4.805285 5.410889 2.565147 5.211982 47 H 3.539126 4.577211 6.402256 3.902246 5.932043 48 H 4.648295 3.725420 4.679279 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685962 0.000000 9 N 9.802469 12.009788 7.607109 0.000000 10 C 1.318864 1.356005 6.148271 10.857474 0.000000 11 C 2.201574 1.318223 5.760045 11.721223 2.082555 12 C 2.439448 3.586974 3.289144 9.912063 3.467111 13 C 3.200915 4.418592 2.955133 9.963431 4.225016 14 C 4.644592 5.818652 2.463630 10.008939 5.715815 15 C 5.692936 6.888729 3.133439 10.287307 6.727845 16 C 4.969148 6.462696 1.301349 8.865832 6.186797 17 C 6.457525 8.096010 2.300788 7.744513 7.710940 18 C 5.735019 7.614989 1.376318 6.843999 7.039733 19 C 8.877262 11.092786 6.465358 1.159306 9.986772 20 C 6.213907 8.285737 2.455676 5.377983 7.509308 21 C 7.218193 9.248124 3.729227 4.819467 8.471462 22 C 7.961600 10.073550 4.867497 3.501174 9.170407 23 C 7.824768 10.033345 5.070905 2.586476 9.005069 24 C 6.909051 9.155047 4.228732 3.501992 8.105926 25 C 6.045607 8.245051 2.849339 4.821079 7.314017 26 C 3.629039 4.166223 4.411391 11.314356 4.264311 27 C 4.008832 4.540355 5.169767 11.529900 4.474918 28 C 4.973164 4.961101 6.512332 12.854704 5.132486 29 C 5.561683 5.071172 7.179930 13.913676 5.583650 30 C 5.290997 4.729114 6.659033 13.743788 5.410185 31 C 4.375644 4.264040 5.336791 12.506165 4.771116 32 H 2.094341 2.144582 6.878292 10.883337 1.077380 33 H 3.224491 2.146678 6.089691 12.470977 3.140214 34 H 3.489370 5.407941 1.967713 8.146243 4.735040 35 H 5.065446 5.869300 3.314982 10.914989 6.008300 36 H 7.344602 8.953460 3.340411 7.705256 8.576606 37 H 7.610747 9.502836 4.075153 5.620153 8.844103 38 H 8.829062 10.891543 5.825493 3.482317 10.005580 39 H 7.090323 9.348948 4.862102 3.484377 8.221565 40 H 5.507796 7.693084 2.492084 5.632723 6.770148 41 H 3.959252 4.911746 4.922416 10.755440 4.542890 42 H 6.473355 5.757250 8.248443 14.921779 6.350066 43 H 6.046196 5.200203 7.413640 14.632950 6.069610 44 H 3.282813 3.900791 3.764341 10.636259 4.106707 45 H 2.614786 4.194881 2.694321 8.932763 3.811818 46 H 5.622769 7.071654 2.925266 9.532124 6.709860 47 H 6.653365 7.842079 3.442729 10.484633 7.719390 48 H 5.883861 6.795915 4.133258 11.228476 6.764141 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437221 1.547804 0.000000 14 C 4.696277 2.529092 1.560366 0.000000 15 C 5.865816 3.896836 2.549846 1.529051 0.000000 16 C 5.366095 2.891953 2.504110 1.499575 2.477744 17 C 7.055174 4.644162 4.772860 3.903954 4.683431 18 C 6.702957 4.263322 4.239471 3.656741 4.326444 19 C 10.730664 8.837591 8.883700 8.882142 9.192063 20 C 7.543883 5.242742 5.251219 4.913004 5.438451 21 C 8.528478 6.307849 6.508928 6.130998 6.726003 22 C 9.482937 7.379762 7.568380 7.321356 7.829956 23 C 9.563758 7.549643 7.587096 7.508788 7.869226 24 C 8.699966 6.689552 6.544507 6.558753 6.808122 25 C 7.654257 5.489343 5.290281 5.200564 5.507929 26 C 3.286703 2.527579 1.516864 2.516092 3.004561 27 C 4.015966 3.635033 2.525562 3.555352 3.568935 28 C 4.597032 4.770493 3.793368 4.696418 4.573079 29 C 4.611669 5.105910 4.334036 5.072249 5.081584 30 C 3.982523 4.384334 3.832070 4.406301 4.702615 31 C 3.267448 3.082450 2.547025 3.133513 3.707965 32 H 3.122628 4.453056 5.120711 6.636833 7.565499 33 H 1.077257 2.824839 3.698142 4.708393 5.895281 34 H 4.697020 2.633759 1.919646 2.483460 3.013882 35 H 4.636691 2.754302 2.157624 1.089691 2.154098 36 H 7.920506 5.584625 5.822690 4.937014 5.689049 37 H 8.702535 6.485034 6.814064 6.306313 7.010532 38 H 10.308104 8.251586 8.534831 8.253753 8.806357 39 H 9.004969 7.135407 6.874191 7.026178 7.143477 40 H 7.113557 4.984491 4.556692 4.566850 4.735521 41 H 4.521921 3.892938 2.721754 3.781076 3.655996 42 H 5.435048 6.152903 5.413375 6.115618 6.037967 43 H 4.440109 5.042624 4.676277 5.094727 5.453758 44 H 2.641368 1.086391 2.182793 2.664379 4.134890 45 H 3.273559 1.087388 2.157177 2.845428 4.211862 46 H 6.180254 4.173878 2.771179 2.157545 1.088315 47 H 6.752941 4.686626 3.498717 2.163836 1.088399 48 H 5.817127 4.236189 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708589 1.398779 22 C 5.964572 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195685 4.257530 1.427170 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709557 1.398160 26 C 3.835228 6.192133 5.723864 10.261826 6.736606 27 C 4.828746 7.189103 6.532482 10.539387 7.366121 28 C 6.072043 8.467769 7.876916 11.882617 8.742276 29 C 6.522587 8.911170 8.508719 12.903273 9.519756 30 C 5.828407 8.133711 7.910527 12.685544 9.047988 31 C 4.499301 6.780705 6.560072 11.429115 7.715329 32 H 7.056291 8.494544 7.725648 10.095559 8.029973 33 H 5.475625 7.186641 7.019929 11.443268 8.012786 34 H 2.475535 4.219785 3.209178 7.091237 3.807390 35 H 2.117475 4.259313 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825104 2.719386 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157446 5.875627 4.619386 2.667692 3.397125 40 H 3.755725 4.031666 2.676578 4.580872 2.144142 41 H 4.849164 7.104831 6.271763 9.807067 6.924395 42 H 7.579833 9.970934 9.580763 13.925784 10.588273 43 H 6.473449 8.682427 8.600892 13.557669 9.809161 44 H 3.045358 4.662995 4.600172 9.537645 5.744816 45 H 2.630129 3.928266 3.453825 7.855817 4.313784 46 H 2.745228 4.783685 4.141567 8.473400 5.015257 47 H 2.699283 4.526989 4.395815 9.380765 5.560402 48 H 3.427759 5.713911 5.375406 10.150897 6.475471 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015888 9.054918 9.002524 7.889269 6.678345 27 C 8.708365 9.621418 9.373724 8.144677 7.051941 28 C 10.085312 11.002969 10.737491 9.490129 8.418091 29 C 10.820798 11.835277 11.697765 10.510040 9.360665 30 C 10.278922 11.387229 11.410093 10.320374 9.088972 31 C 8.922703 10.050320 10.128453 9.088301 7.828899 32 H 8.952236 9.515773 9.234399 8.341146 7.701023 33 H 8.978918 10.029554 10.217107 9.383559 8.255756 34 H 5.152281 6.030244 5.847310 4.707363 3.523080 35 H 6.801947 8.063852 8.378087 7.511904 6.140010 36 H 2.910538 4.235527 5.267109 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289049 9.090357 8.710388 7.424915 6.429674 42 H 11.895433 12.901274 12.738040 11.530909 10.401179 43 H 10.988962 12.147509 12.255267 11.215586 9.954333 44 H 6.706747 7.877194 8.208317 7.448650 6.200757 45 H 5.307377 6.353987 6.568865 5.799333 4.633407 46 H 6.364374 7.339675 7.212932 6.060924 4.841246 47 H 6.750105 7.894864 8.043445 7.082335 5.781847 48 H 7.781504 8.868935 8.852997 7.736386 6.466824 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146328 5.145784 5.725016 6.274597 6.269651 33 H 3.384866 4.294107 4.722449 4.435550 3.549222 34 H 3.181955 3.591303 4.973009 5.854834 5.615100 35 H 2.708932 3.937823 4.876130 4.948630 4.037524 36 H 7.235104 8.257751 9.529644 9.937895 9.111983 37 H 8.324852 9.154297 10.513509 11.134190 10.470016 38 H 10.034908 10.648241 12.030668 12.830846 12.334624 39 H 8.106706 8.179939 9.477236 10.591402 10.541741 40 H 5.850871 6.104211 7.452396 8.450270 8.274821 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173842 5.234496 4.261356 45 H 3.443952 4.433379 5.669101 6.124915 5.452022 46 H 3.360024 3.612574 4.717619 5.485748 5.324489 47 H 3.996333 4.612018 5.523571 5.913412 5.448341 48 H 2.664199 3.039439 3.796026 4.215353 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728694 0.000000 33 H 2.925728 4.152312 0.000000 34 H 4.416534 5.378305 5.239273 0.000000 35 H 2.802891 7.007229 4.400771 3.492134 0.000000 36 H 7.762259 9.341234 8.022057 5.255964 5.199290 37 H 9.095799 9.397726 9.049965 5.699044 6.827651 38 H 10.983223 10.334326 10.833366 7.059791 8.936283 39 H 9.382263 8.349186 9.756888 4.967996 8.038920 40 H 7.071487 7.170629 7.728473 2.697832 5.585442 41 H 3.358204 5.068132 4.992463 3.153529 4.414105 42 H 3.376697 6.959427 5.209185 6.904071 5.946092 43 H 2.129267 6.949305 3.779352 6.532674 4.528912 44 H 2.970170 5.152674 2.544652 3.532850 2.452073 45 H 4.131225 4.678897 3.707838 2.392749 3.254894 46 H 4.353081 7.437930 6.386813 2.556865 3.053972 47 H 4.501044 8.581251 6.690959 3.842509 2.509438 48 H 3.199730 7.599695 5.770414 3.655829 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265514 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178082 8.845915 10.140903 7.356126 5.430034 42 H 10.993075 12.212247 13.901602 11.573611 9.471823 43 H 9.607857 11.095352 13.061158 11.490789 9.186460 44 H 5.523354 6.715932 8.683761 7.987643 5.781666 45 H 4.825274 5.497368 7.203570 6.322902 4.276767 46 H 5.801260 6.804495 8.360322 6.285773 3.968474 47 H 5.430087 6.938899 8.819482 7.495983 5.128567 48 H 6.718447 8.073490 9.858040 7.989925 5.623961 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713564 0.000000 45 H 4.477668 7.181805 6.118636 1.767398 0.000000 46 H 3.373223 6.437558 6.188004 4.651096 4.329903 47 H 4.721967 6.817013 6.074860 4.767971 4.905323 48 H 3.317002 5.104613 4.705767 4.427637 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770602295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372130263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000015 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2898 2724. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000004791 0.000001605 2 9 0.000002581 0.000003729 0.000001730 3 9 -0.000002155 -0.000001668 -0.000000858 4 8 -0.000000931 -0.000000978 -0.000000421 5 7 0.000003838 -0.000001224 0.000000422 6 7 0.000003935 -0.000003164 -0.000000538 7 7 0.000006134 -0.000002601 0.000000093 8 7 -0.000001349 0.000000963 0.000000225 9 7 -0.000003285 -0.000006702 -0.000002911 10 6 0.000005331 -0.000003851 -0.000000560 11 6 0.000005640 -0.000000569 0.000000504 12 6 0.000002657 0.000000636 0.000000624 13 6 0.000000381 0.000000657 0.000000353 14 6 -0.000000940 0.000002785 0.000000899 15 6 -0.000003317 0.000002922 0.000000399 16 6 -0.000000772 0.000002620 0.000000953 17 6 -0.000000208 0.000003277 0.000001239 18 6 -0.000000842 0.000001279 0.000000019 19 6 -0.000003061 -0.000005316 -0.000002290 20 6 -0.000001524 -0.000000366 -0.000000463 21 6 -0.000000918 -0.000000275 -0.000000267 22 6 -0.000001497 -0.000001852 -0.000000793 23 6 -0.000002418 -0.000003673 -0.000001732 24 6 -0.000003134 -0.000003715 -0.000002003 25 6 -0.000002611 -0.000002134 -0.000001192 26 6 0.000000121 0.000000902 0.000000244 27 6 -0.000000994 -0.000000455 -0.000000248 28 6 -0.000000678 -0.000000409 -0.000000507 29 6 0.000000083 0.000001181 0.000000500 30 6 0.000001293 0.000002582 0.000001234 31 6 0.000001511 0.000002325 0.000001061 32 1 0.000005574 -0.000005645 -0.000001074 33 1 0.000005868 0.000000755 0.000001176 34 1 -0.000001117 -0.000000992 -0.000000552 35 1 0.000000001 0.000004064 0.000001441 36 1 -0.000000139 0.000003874 0.000001459 37 1 -0.000000089 0.000001037 0.000000365 38 1 -0.000000941 -0.000001819 -0.000000795 39 1 -0.000003893 -0.000005143 -0.000002441 40 1 -0.000003083 -0.000002249 -0.000001211 41 1 -0.000001791 -0.000001744 -0.000000892 42 1 0.000000151 0.000001262 0.000000443 43 1 0.000002263 0.000003803 0.000001695 44 1 0.000003493 0.000001919 0.000001311 45 1 0.000002627 0.000000061 0.000000372 46 1 -0.000004212 0.000001594 -0.000000070 47 1 -0.000004124 0.000004402 0.000000871 48 1 -0.000003432 0.000003125 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000002404 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 0.000000062 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 5.82D-11 DEPred=-9.65D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.99011572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29931 0.70069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.465798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902079 8.102030 6.705061 2 9 0 -1.702558 11.028482 3.033287 3 9 0 2.318817 9.176357 -0.076749 4 8 0 1.178282 8.316386 4.488223 5 7 0 1.080224 11.285385 4.982135 6 7 0 2.363802 11.070253 5.335478 7 7 0 2.163368 13.021382 4.213838 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574665 4.013505 12.030619 10 6 0 2.969211 12.138461 4.854008 11 6 0 0.981880 12.445085 4.312220 12 6 0 0.046755 10.313268 5.239724 13 6 0 0.063705 9.133609 4.237819 14 6 0 -1.257057 8.317694 4.394703 15 6 0 -1.259703 7.087768 3.486258 16 6 0 -1.426516 7.894090 5.823187 17 6 0 -2.170232 7.374743 8.071361 18 6 0 -0.876683 7.028115 7.795298 19 6 0 2.819463 4.524387 11.314616 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207161 6.275932 10.079599 22 6 0 0.688098 5.664666 10.935348 23 6 0 1.889302 5.153246 10.433623 24 6 0 2.179071 5.260928 9.070856 25 6 0 1.273975 5.871921 8.223269 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220307 9.175148 1.993044 28 6 0 1.315257 9.632003 0.691713 29 6 0 0.419266 10.535682 0.152279 30 6 0 -0.609690 11.000318 0.959602 31 6 0 -0.701802 10.541724 2.258286 32 1 0 4.029120 12.288342 4.975977 33 1 0 0.044326 12.819370 3.936207 34 1 0 0.998554 7.859058 5.327140 35 1 0 -2.084889 8.972563 4.124028 36 1 0 -2.727229 7.231627 8.980896 37 1 0 -1.123495 6.681930 10.483710 38 1 0 0.467918 5.586084 11.989911 39 1 0 3.106893 4.864941 8.684409 40 1 0 1.491748 5.950173 7.168692 41 1 0 1.938765 8.470451 2.379778 42 1 0 0.529063 10.867690 -0.869141 43 1 0 -1.335768 11.712396 0.596542 44 1 0 -0.907766 10.831028 5.207148 45 1 0 0.197787 9.919844 6.242131 46 1 0 -0.407939 6.452239 3.720848 47 1 0 -2.174143 6.514492 3.626846 48 1 0 -1.195196 7.385567 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381539 3.407034 5.619112 3.011399 0.000000 6 N 6.198033 4.673020 5.734202 3.115619 1.348595 7 N 7.487655 4.506744 5.763464 4.814839 2.185673 8 N 2.551168 5.225246 7.393334 2.797032 4.522052 9 N 9.328763 12.570241 13.221972 9.008061 10.429938 10 C 7.361468 5.135416 5.788734 4.236683 2.076638 11 C 6.298647 3.293728 5.633385 4.137113 1.342893 12 C 3.966410 2.905166 5.892344 2.415087 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753242 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241051 9.475710 4.993808 5.949950 18 C 2.538531 6.273895 8.763293 4.101131 5.465137 19 C 8.172122 11.460033 12.314815 7.979497 9.425305 20 C 3.975686 7.546530 9.492256 4.775289 6.240485 21 C 4.688787 8.629800 10.860222 6.111169 7.261963 22 C 6.060152 9.845218 11.672939 6.988371 8.196767 23 C 6.749432 10.108651 11.262230 6.771911 8.244783 24 C 6.283863 9.207821 9.951321 5.598029 7.363369 25 C 4.971697 7.898467 8.994514 4.464878 6.312534 26 C 5.203104 2.364142 3.615168 2.348882 2.871528 27 C 6.352067 3.613875 2.343239 2.639158 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603980 29 C 7.739054 3.611813 2.347022 4.929685 4.932183 30 C 6.831209 2.344210 3.602362 4.780324 4.372395 31 C 5.528756 1.356124 4.054720 3.668715 3.338862 32 H 8.279883 6.181700 6.175728 4.913411 3.114795 33 H 6.212983 2.659727 5.877812 4.676264 2.126067 34 H 4.143989 4.754263 5.716676 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012908 36 H 2.442867 7.130225 10.549194 6.050936 6.849799 37 H 4.411148 8.645035 11.383979 6.626876 7.504366 38 H 6.753999 10.702886 12.724786 8.014642 9.053501 39 H 7.106639 9.646514 9.796288 5.765413 7.683510 40 H 4.914383 7.286589 7.974253 3.589169 5.780560 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892002 43 H 7.266504 2.557343 4.498979 5.744434 5.025215 44 H 3.697087 2.323005 6.408459 3.345426 2.051627 45 H 3.623247 3.890639 6.706698 2.570728 2.056937 46 H 4.224698 4.805286 5.410893 2.565152 5.211984 47 H 3.539149 4.577205 6.402252 3.902249 5.932043 48 H 4.648308 3.725419 4.679273 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685969 0.000000 9 N 9.802488 12.009816 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857496 0.000000 11 C 2.201574 1.318223 5.760054 11.721252 2.082555 12 C 2.439447 3.586973 3.289154 9.912084 3.467110 13 C 3.200921 4.418591 2.955136 9.963435 4.225019 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692942 6.888728 3.133430 10.287288 6.727849 16 C 4.969143 6.462693 1.301350 8.865831 6.186793 17 C 6.457500 8.095993 2.300788 7.744513 7.710916 18 C 5.735010 7.614987 1.376318 6.843999 7.039724 19 C 8.877279 11.092811 6.465357 1.159306 9.986791 20 C 6.213906 8.285743 2.455675 5.377983 7.509308 21 C 7.218174 9.248116 3.729227 4.819467 8.471444 22 C 7.961589 10.073549 4.867496 3.501174 9.170397 23 C 7.824780 10.033364 5.070904 2.586476 9.005083 24 C 6.909083 9.155082 4.228731 3.501991 8.105960 25 C 6.045635 8.245080 2.849338 4.821079 7.314045 26 C 3.629052 4.166224 4.411392 11.314357 4.264322 27 C 4.008849 4.540353 5.169766 11.529894 4.474930 28 C 4.973184 4.961103 6.512330 12.854697 5.132503 29 C 5.561703 5.071179 7.179929 13.913673 5.583670 30 C 5.291015 4.729123 6.659034 13.743791 5.410203 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878295 10.883355 1.077380 33 H 3.224491 2.146678 6.089700 12.471009 3.140215 34 H 3.489375 5.407941 1.967712 8.146242 4.735042 35 H 5.065448 5.869301 3.314983 10.914989 6.008303 36 H 7.344571 8.953438 3.340411 7.705257 8.576576 37 H 7.610710 9.502811 4.075152 5.620154 8.844066 38 H 8.829040 10.891534 5.825492 3.482318 10.005559 39 H 7.090375 9.348999 4.862102 3.484376 8.221619 40 H 5.507845 7.693129 2.492083 5.632723 6.770196 41 H 3.959267 4.911741 4.922413 10.755429 4.542899 42 H 6.473376 5.757258 8.248441 14.921775 6.350088 43 H 6.046213 5.200214 7.413642 14.632956 6.069629 44 H 3.282812 3.900793 3.764354 10.636285 4.106707 45 H 2.614781 4.194881 2.694333 8.932790 3.811815 46 H 5.622777 7.071655 2.925251 9.532096 6.709866 47 H 6.653369 7.842078 3.442723 10.484614 7.719394 48 H 5.883866 6.795911 4.133249 11.228454 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055163 4.644150 4.772853 3.903954 4.683437 18 C 6.702959 4.263324 4.239469 3.656740 4.326441 19 C 10.730691 8.837612 8.883704 8.882139 9.192046 20 C 7.543892 5.242751 5.251220 4.913002 5.438442 21 C 8.528477 6.307847 6.508923 6.130996 6.725999 22 C 9.482943 7.379767 7.568377 7.321354 7.829948 23 C 9.563780 7.549661 7.587099 7.508785 7.869210 24 C 8.700000 6.689581 6.544516 6.558750 6.808101 25 C 7.654287 5.489369 5.290290 5.200562 5.507910 26 C 3.286697 2.527580 1.516864 2.516092 3.004560 27 C 4.015957 3.635034 2.525562 3.555352 3.568934 28 C 4.597025 4.770495 3.793368 4.696418 4.573077 29 C 4.611666 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702612 31 C 3.267447 3.082451 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077257 2.824838 3.698132 4.708387 5.895270 34 H 4.697018 2.633763 1.919646 2.483458 3.013877 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920491 5.584610 5.822682 4.937015 5.689057 37 H 8.702520 6.485020 6.814054 6.306312 7.010534 38 H 10.308103 8.251586 8.534826 8.253751 8.806352 39 H 9.005015 7.135445 6.874205 7.026175 7.143451 40 H 7.113598 4.984528 4.556708 4.566847 4.735495 41 H 4.521911 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037964 43 H 4.440112 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211860 46 H 6.180252 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236187 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708589 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427170 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261827 6.736605 27 C 4.828745 7.189099 6.532478 10.539382 7.366117 28 C 6.072042 8.467766 7.876913 11.882611 8.742271 29 C 6.522586 8.911167 8.508717 12.903271 9.519754 30 C 5.828406 8.133707 7.910526 12.685547 9.047988 31 C 4.499300 6.780701 6.560072 11.429120 7.715331 32 H 7.056286 8.494517 7.725637 10.095574 8.029969 33 H 5.475624 7.186636 7.019935 11.443298 8.012800 34 H 2.475531 4.219777 3.209173 7.091236 3.807386 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667692 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807058 6.924388 42 H 7.579832 9.970931 9.580761 13.925781 10.588271 43 H 6.473448 8.682424 8.600892 13.557675 9.809163 44 H 3.045359 4.662986 4.600177 9.537669 5.744829 45 H 2.630125 3.928248 3.453826 7.855842 4.313795 46 H 2.745225 4.783686 4.141558 8.473374 5.015241 47 H 2.699287 4.527004 4.395817 9.380748 5.560396 48 H 3.427759 5.713917 5.375402 10.150876 6.475461 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054915 9.002525 7.889275 6.678351 27 C 8.708356 9.621410 9.373719 8.144677 7.051942 28 C 10.085304 11.002961 10.737485 9.490127 8.418091 29 C 10.820793 11.835271 11.697762 10.510041 9.360666 30 C 10.278919 11.387227 11.410095 10.320379 9.088977 31 C 8.922701 10.050320 10.128457 9.088309 7.828906 32 H 8.952212 9.515756 9.234409 8.341179 7.701051 33 H 8.978924 10.029567 10.217133 9.383593 8.255785 34 H 5.152272 6.030236 5.847309 4.707368 3.523086 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289038 9.090345 8.710379 7.424912 6.429672 42 H 11.895427 12.901268 12.738037 11.530909 10.401179 43 H 10.988961 12.147510 12.255271 11.215594 9.954339 44 H 6.706751 7.877205 8.208339 7.448679 6.200784 45 H 5.307375 6.353993 6.568887 5.799368 4.633440 46 H 6.364362 7.339658 7.212908 6.060894 4.841218 47 H 6.750107 7.894861 8.043431 7.082312 5.781826 48 H 7.781498 8.868925 8.852979 7.736363 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146342 5.145803 5.725041 6.274625 6.269675 33 H 3.384848 4.294085 4.722426 4.435529 3.549206 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876130 4.948628 4.037523 36 H 7.235099 8.257747 9.529641 9.937892 9.111979 37 H 8.324842 9.154285 10.513498 11.134181 10.470009 38 H 10.034902 10.648230 12.030657 12.830838 12.334621 39 H 8.106716 8.179942 9.477238 10.591406 10.541750 40 H 5.850882 6.104217 7.452400 8.450275 8.274829 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324491 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925713 4.152312 0.000000 34 H 4.416534 5.378308 5.239269 0.000000 35 H 2.802890 7.007233 4.400768 3.492133 0.000000 36 H 7.762254 9.341199 8.022050 5.255955 5.199291 37 H 9.095792 9.397681 9.049960 5.699030 6.827652 38 H 10.983221 10.334297 10.833375 7.059781 8.936284 39 H 9.382275 8.349243 9.756930 4.968007 8.038920 40 H 7.071498 7.170678 7.728509 2.697850 5.585441 41 H 3.358203 5.068148 4.992442 3.153528 4.414105 42 H 3.376697 6.959457 5.209165 6.904070 5.946091 43 H 2.129267 6.949329 3.779340 6.532674 4.528910 44 H 2.970170 5.152674 2.544657 3.532854 2.452072 45 H 4.131225 4.678893 3.707842 2.392755 3.254891 46 H 4.353083 7.437938 6.386805 2.556860 3.053972 47 H 4.501038 8.581256 6.690949 3.842507 2.509436 48 H 3.199727 7.599702 5.770399 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466540 0.000000 41 H 8.178077 8.845901 10.140888 7.356127 5.430038 42 H 10.993072 12.212238 13.901594 11.573614 9.471826 43 H 9.607854 11.095348 13.061158 11.490800 9.186469 44 H 5.523342 6.715926 8.683767 7.987680 5.781701 45 H 4.825253 5.497351 7.203570 6.322948 4.276814 46 H 5.801263 6.804490 8.360308 6.285738 3.968439 47 H 5.430105 6.938910 8.819483 7.495953 5.128536 48 H 6.718456 8.073490 9.858033 7.989896 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373228 6.437560 6.188005 4.651097 4.329903 47 H 4.721967 6.817005 6.074852 4.767971 4.905323 48 H 3.316997 5.104607 4.705763 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770193602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371721556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000012 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3129 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2005 991. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004698 0.000001726 2 9 0.000002531 0.000003780 0.000001771 3 9 -0.000002100 -0.000001702 -0.000000906 4 8 -0.000000845 -0.000001083 -0.000000524 5 7 0.000004025 -0.000001091 0.000000326 6 7 0.000003933 -0.000003122 -0.000000538 7 7 0.000006304 -0.000002521 0.000000113 8 7 -0.000001189 0.000000972 0.000000211 9 7 -0.000003424 -0.000006620 -0.000002967 10 6 0.000005255 -0.000003982 -0.000000557 11 6 0.000005463 -0.000000687 0.000000573 12 6 0.000002645 0.000000526 0.000000597 13 6 0.000000291 0.000000730 0.000000363 14 6 -0.000000878 0.000002732 0.000000798 15 6 -0.000003320 0.000002956 0.000000520 16 6 -0.000000851 0.000002679 0.000000844 17 6 -0.000000295 0.000003252 0.000001075 18 6 -0.000001100 0.000001309 0.000000322 19 6 -0.000002695 -0.000005508 -0.000002096 20 6 -0.000001524 -0.000000389 -0.000000386 21 6 -0.000000957 -0.000000285 -0.000000318 22 6 -0.000001602 -0.000001825 -0.000000847 23 6 -0.000002562 -0.000003589 -0.000001769 24 6 -0.000003049 -0.000003718 -0.000002044 25 6 -0.000002637 -0.000002114 -0.000001192 26 6 0.000000266 0.000000847 0.000000368 27 6 -0.000000866 -0.000000539 -0.000000384 28 6 -0.000000918 -0.000000329 -0.000000321 29 6 0.000000203 0.000001153 0.000000485 30 6 0.000001387 0.000002583 0.000001092 31 6 0.000001323 0.000002447 0.000001039 32 1 0.000005585 -0.000005630 -0.000001123 33 1 0.000005821 0.000000843 0.000001228 34 1 -0.000001124 -0.000000988 -0.000000536 35 1 -0.000000055 0.000004107 0.000001444 36 1 -0.000000044 0.000003882 0.000001355 37 1 -0.000000066 0.000001001 0.000000350 38 1 -0.000000939 -0.000001848 -0.000000765 39 1 -0.000003855 -0.000005116 -0.000002431 40 1 -0.000003046 -0.000002218 -0.000001258 41 1 -0.000001800 -0.000001735 -0.000000892 42 1 0.000000136 0.000001261 0.000000486 43 1 0.000002262 0.000003806 0.000001723 44 1 0.000003449 0.000001987 0.000001264 45 1 0.000002609 0.000000010 0.000000420 46 1 -0.000004185 0.000001590 -0.000000096 47 1 -0.000004146 0.000004360 0.000000899 48 1 -0.000003440 0.000003130 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000039 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -8.73D-11 DEPred=-2.47D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.03263168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69796 0.30204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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-3.13375 -0.00000 -0.00000 0.00000 0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 0.00000 0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.309836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902082 8.102024 6.705059 2 9 0 -1.702555 11.028486 3.033291 3 9 0 2.318812 9.176355 -0.076752 4 8 0 1.178282 8.316383 4.488221 5 7 0 1.080228 11.285383 4.982134 6 7 0 2.363808 11.070247 5.335471 7 7 0 2.163372 13.021380 4.213836 8 7 0 -0.479515 7.325996 6.511642 9 7 0 3.574666 4.013513 12.030624 10 6 0 2.969216 12.138455 4.854001 11 6 0 0.981884 12.445084 4.312222 12 6 0 0.046758 10.313266 5.239725 13 6 0 0.063705 9.133608 4.237818 14 6 0 -1.257058 8.317695 4.394704 15 6 0 -1.259706 7.087770 3.486258 16 6 0 -1.426517 7.894089 5.823187 17 6 0 -2.170234 7.374736 8.071359 18 6 0 -0.876685 7.028113 7.795298 19 6 0 2.819464 4.524393 11.314620 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207167 6.275923 10.079597 22 6 0 0.688092 5.664659 10.935348 23 6 0 1.889302 5.153251 10.433625 24 6 0 2.179077 5.260942 9.070861 25 6 0 1.273980 5.871933 8.223272 26 6 0 0.190968 9.630617 2.810352 27 6 0 1.220305 9.175146 1.993043 28 6 0 1.315254 9.632003 0.691712 29 6 0 0.419264 10.535684 0.152280 30 6 0 -0.609690 11.000321 0.959605 31 6 0 -0.701801 10.541727 2.258288 32 1 0 4.029125 12.288334 4.975965 33 1 0 0.044328 12.819372 3.936214 34 1 0 0.998554 7.859056 5.327138 35 1 0 -2.084889 8.972566 4.124030 36 1 0 -2.727233 7.231617 8.980892 37 1 0 -1.123507 6.681911 10.483706 38 1 0 0.467907 5.586069 11.989909 39 1 0 3.106904 4.864964 8.684416 40 1 0 1.491758 5.950192 7.168697 41 1 0 1.938762 8.470447 2.379775 42 1 0 0.529061 10.867693 -0.869141 43 1 0 -1.335767 11.712401 0.596546 44 1 0 -0.907762 10.831027 5.207151 45 1 0 0.197793 9.919841 6.242131 46 1 0 -0.407944 6.452240 3.720846 47 1 0 -2.174148 6.514496 3.626846 48 1 0 -1.195200 7.385569 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381546 3.407032 5.619112 3.011400 0.000000 6 N 6.198041 4.673017 5.734197 3.115618 1.348595 7 N 7.487662 4.506740 5.763465 4.814840 2.185673 8 N 2.551168 5.225244 7.393335 2.797032 4.522050 9 N 9.328763 12.570239 13.221976 9.008063 10.429934 10 C 7.361476 5.135412 5.788730 4.236683 2.076638 11 C 6.298653 3.293726 5.633388 4.137115 1.342893 12 C 3.966416 2.905166 5.892345 2.415088 1.442020 13 C 3.993412 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753238 3.991308 5.464707 2.908127 5.033179 16 C 1.731539 4.205254 7.104997 2.957269 4.300234 17 C 1.712111 6.241053 9.475710 4.993810 5.949956 18 C 2.538531 6.273895 8.763294 4.101132 5.465139 19 C 8.172123 11.460030 12.314819 7.979499 9.425302 20 C 3.975686 7.546528 9.492258 4.775290 6.240484 21 C 4.688786 8.629801 10.860226 6.111173 7.261970 22 C 6.060152 9.845219 11.672944 6.988374 8.196772 23 C 6.749432 10.108648 11.262233 6.771912 8.244780 24 C 6.283864 9.207816 9.951322 5.598027 7.363358 25 C 4.971697 7.898462 8.994514 4.464874 6.312524 26 C 5.203106 2.364142 3.615168 2.348882 2.871528 27 C 6.352068 3.613875 2.343239 2.639158 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929685 4.932182 30 C 6.831211 2.344210 3.602362 4.780324 4.372394 31 C 5.528758 1.356124 4.054720 3.668715 3.338861 32 H 8.279891 6.181696 6.175722 4.913411 3.114795 33 H 6.212987 2.659727 5.877819 4.676267 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444621 35 H 2.843829 2.358537 6.089391 3.348357 4.012908 36 H 2.442866 7.130227 10.549195 6.050939 6.849806 37 H 4.411148 8.645039 11.383984 6.626883 7.504379 38 H 6.753998 10.702888 12.724791 8.014647 9.053509 39 H 7.106639 9.646508 9.796288 5.765408 7.683495 40 H 4.914384 7.286582 7.974251 3.589161 5.780543 41 H 6.502122 4.497759 2.584041 2.246689 3.928514 42 H 8.763000 4.498326 2.586834 5.969254 5.892000 43 H 7.266506 2.557343 4.498979 5.744434 5.025212 44 H 3.697093 2.323006 6.408460 3.345426 2.051627 45 H 3.623256 3.890639 6.706697 2.570728 2.056937 46 H 4.224694 4.805286 5.410892 2.565152 5.211984 47 H 3.539143 4.577206 6.402251 3.902249 5.932043 48 H 4.648305 3.725419 4.679272 3.269538 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685967 0.000000 9 N 9.802486 12.009812 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857494 0.000000 11 C 2.201574 1.318223 5.760052 11.721247 2.082555 12 C 2.439447 3.586974 3.289152 9.912080 3.467110 13 C 3.200919 4.418591 2.955135 9.963435 4.225018 14 C 4.644594 5.818651 2.463628 10.008937 5.715816 15 C 5.692940 6.888727 3.133432 10.287293 6.727847 16 C 4.969145 6.462694 1.301350 8.865831 6.186795 17 C 6.457509 8.096000 2.300788 7.744513 7.710925 18 C 5.735014 7.614989 1.376318 6.843999 7.039728 19 C 8.877277 11.092807 6.465358 1.159306 9.986790 20 C 6.213908 8.285743 2.455675 5.377983 7.509310 21 C 7.218184 9.248124 3.729227 4.819468 8.471455 22 C 7.961597 10.073555 4.867497 3.501175 9.170406 23 C 7.824780 10.033362 5.070905 2.586476 9.005082 24 C 6.909073 9.155071 4.228731 3.501992 8.105950 25 C 6.045626 8.245070 2.849338 4.821079 7.314036 26 C 3.629048 4.166223 4.411392 11.314358 4.264318 27 C 4.008845 4.540354 5.169766 11.529896 4.474927 28 C 4.973179 4.961103 6.512330 12.854699 5.132499 29 C 5.561698 5.071177 7.179929 13.913674 5.583665 30 C 5.291010 4.729120 6.659033 13.743791 5.410198 31 C 4.375654 4.264043 5.336792 12.506170 4.771125 32 H 2.094341 2.144582 6.878295 10.883355 1.077380 33 H 3.224491 2.146678 6.089698 12.471003 3.140215 34 H 3.489374 5.407941 1.967712 8.146243 4.735042 35 H 5.065447 5.869300 3.314982 10.914990 6.008302 36 H 7.344581 8.953446 3.340411 7.705257 8.576586 37 H 7.610728 9.502826 4.075153 5.620154 8.844085 38 H 8.829054 10.891545 5.825493 3.482319 10.005573 39 H 7.090357 9.348982 4.862101 3.484376 8.221601 40 H 5.507826 7.693111 2.492083 5.632723 6.770177 41 H 3.959263 4.911743 4.922414 10.755433 4.542897 42 H 6.473371 5.757256 8.248441 14.921776 6.350082 43 H 6.046208 5.200210 7.413641 14.632955 6.069623 44 H 3.282813 3.900793 3.764350 10.636279 4.106707 45 H 2.614782 4.194881 2.694330 8.932784 3.811816 46 H 5.622776 7.071655 2.925254 9.532103 6.709866 47 H 6.653368 7.842077 3.442726 10.484621 7.719393 48 H 5.883863 6.795910 4.133251 11.228459 6.764141 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055167 4.644154 4.772855 3.903954 4.683435 18 C 6.702960 4.263324 4.239470 3.656740 4.326441 19 C 10.730686 8.837608 8.883704 8.882140 9.192051 20 C 7.543891 5.242749 5.251220 4.913002 5.438444 21 C 8.528482 6.307851 6.508926 6.130996 6.725999 22 C 9.482947 7.379768 7.568380 7.321355 7.829949 23 C 9.563777 7.549658 7.587099 7.508786 7.869214 24 C 8.699990 6.689572 6.544512 6.558751 6.808107 25 C 7.654277 5.489360 5.290287 5.200562 5.507916 26 C 3.286698 2.527580 1.516864 2.516092 3.004560 27 C 4.015960 3.635034 2.525562 3.555351 3.568934 28 C 4.597027 4.770495 3.793368 4.696418 4.573077 29 C 4.611667 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384335 3.832071 4.406299 4.702612 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120714 6.636835 7.565503 33 H 1.077257 2.824838 3.698134 4.708388 5.895272 34 H 4.697019 2.633762 1.919646 2.483459 3.013878 35 H 4.636690 2.754301 2.157624 1.089690 2.154098 36 H 7.920497 5.584615 5.822685 4.937014 5.689054 37 H 8.702531 6.485029 6.814059 6.306313 7.010532 38 H 10.308110 8.251590 8.534830 8.253752 8.806352 39 H 9.004999 7.135432 6.874199 7.026176 7.143459 40 H 7.113581 4.984513 4.556700 4.566847 4.735504 41 H 4.521914 3.892939 2.721754 3.781076 3.655995 42 H 5.435047 6.152905 5.413376 6.115616 6.037963 43 H 4.440110 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664379 4.134890 45 H 3.273561 1.087388 2.157177 2.845427 4.211861 46 H 6.180253 4.173880 2.771182 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236187 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539385 7.366118 28 C 6.072042 8.467767 7.876914 11.882614 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828406 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429120 7.715330 32 H 7.056288 8.494526 7.725642 10.095574 8.029973 33 H 5.475624 7.186638 7.019934 11.443292 8.012798 34 H 2.475532 4.219779 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851588 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619386 2.667693 3.397125 40 H 3.755723 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924390 42 H 7.579832 9.970931 9.580761 13.925783 10.588271 43 H 6.473448 8.682425 8.600892 13.557674 9.809162 44 H 3.045359 4.662989 4.600176 9.537664 5.744826 45 H 2.630127 3.928255 3.453827 7.855837 4.313794 46 H 2.745225 4.783684 4.141559 8.473380 5.015244 47 H 2.699287 4.527000 4.395817 9.380754 5.560399 48 H 3.427759 5.713915 5.375402 10.150881 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002525 7.889272 6.678348 27 C 8.708360 9.621413 9.373720 8.144676 7.051940 28 C 10.085308 11.002965 10.737487 9.490127 8.418089 29 C 10.820795 11.835274 11.697763 10.510040 9.360664 30 C 10.278921 11.387229 11.410095 10.320377 9.088974 31 C 8.922703 10.050322 10.128457 9.088306 7.828903 32 H 8.952225 9.515767 9.234410 8.341169 7.701041 33 H 8.978927 10.029568 10.217128 9.383582 8.255775 34 H 5.152275 6.030239 5.847309 4.707366 3.523083 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267109 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289042 9.090350 8.710382 7.424912 6.429672 42 H 11.895429 12.901271 12.738038 11.530908 10.401177 43 H 10.988963 12.147511 12.255271 11.215591 9.954336 44 H 6.706753 7.877204 8.208334 7.448669 6.200774 45 H 5.307380 6.353995 6.568882 5.799357 4.633429 46 H 6.364363 7.339661 7.212913 6.060902 4.841226 47 H 6.750106 7.894862 8.043436 7.082321 5.781835 48 H 7.781499 8.868926 8.852983 7.736369 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146337 5.145798 5.725035 6.274617 6.269668 33 H 3.384852 4.294091 4.722433 4.435535 3.549210 34 H 3.181955 3.591303 4.973009 5.854833 5.615100 35 H 2.708931 3.937823 4.876129 4.948628 4.037523 36 H 7.235100 8.257748 9.529642 9.937893 9.111980 37 H 8.324848 9.154291 10.513503 11.134185 10.470014 38 H 10.034906 10.648235 12.030662 12.830843 12.334624 39 H 8.106711 8.179939 9.477235 10.591403 10.541745 40 H 5.850877 6.104212 7.452397 8.450271 8.274824 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173843 5.234497 4.261357 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324491 47 H 3.996330 4.612015 5.523566 5.913404 5.448333 48 H 2.664195 3.039432 3.796019 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728706 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378307 5.239270 0.000000 35 H 2.802890 7.007231 4.400768 3.492133 0.000000 36 H 7.762256 9.341211 8.022053 5.255958 5.199291 37 H 9.095797 9.397703 9.049968 5.699036 6.827653 38 H 10.983224 10.334314 10.833379 7.059786 8.936285 39 H 9.382270 8.349223 9.756916 4.968002 8.038920 40 H 7.071492 7.170659 7.728495 2.697842 5.585440 41 H 3.358203 5.068144 4.992447 3.153528 4.414104 42 H 3.376697 6.959449 5.209170 6.904070 5.946090 43 H 2.129267 6.949322 3.779343 6.532674 4.528910 44 H 2.970170 5.152674 2.544656 3.532853 2.452072 45 H 4.131225 4.678894 3.707841 2.392753 3.254892 46 H 4.353083 7.437937 6.386807 2.556862 3.053972 47 H 4.501038 8.581255 6.690950 3.842509 2.509436 48 H 3.199727 7.599698 5.770401 3.655823 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845906 10.140894 7.356125 5.430034 42 H 10.993073 12.212243 13.901599 11.573611 9.471823 43 H 9.607855 11.095352 13.061160 11.490795 9.186464 44 H 5.523346 6.715932 8.683769 7.987667 5.781687 45 H 4.825260 5.497362 7.203575 6.322932 4.276796 46 H 5.801260 6.804488 8.360309 6.285748 3.968450 47 H 5.430100 6.938906 8.819482 7.495964 5.128549 48 H 6.718454 8.073489 9.858034 7.989903 5.623941 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713565 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373227 6.437560 6.188005 4.651097 4.329903 47 H 4.721966 6.817005 6.074852 4.767970 4.905324 48 H 3.316996 5.104607 4.705763 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769871789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371399743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004761 0.000001645 2 9 0.000002568 0.000003759 0.000001732 3 9 -0.000002043 -0.000001717 -0.000000949 4 8 -0.000000873 -0.000001055 -0.000000484 5 7 0.000003966 -0.000001030 0.000000282 6 7 0.000003880 -0.000003125 -0.000000479 7 7 0.000006277 -0.000002567 0.000000109 8 7 -0.000001386 0.000001027 0.000000136 9 7 -0.000003356 -0.000006673 -0.000002911 10 6 0.000005305 -0.000003893 -0.000000579 11 6 0.000005518 -0.000000747 0.000000585 12 6 0.000002701 0.000000502 0.000000602 13 6 0.000000252 0.000000718 0.000000257 14 6 -0.000000936 0.000002759 0.000000862 15 6 -0.000003334 0.000002976 0.000000529 16 6 -0.000000711 0.000002609 0.000000829 17 6 -0.000000361 0.000003256 0.000001172 18 6 -0.000000914 0.000001291 0.000000201 19 6 -0.000003054 -0.000005263 -0.000002422 20 6 -0.000001528 -0.000000398 -0.000000359 21 6 -0.000000917 -0.000000297 -0.000000257 22 6 -0.000001364 -0.000001920 -0.000000904 23 6 -0.000002466 -0.000003658 -0.000001706 24 6 -0.000003089 -0.000003775 -0.000001790 25 6 -0.000002585 -0.000002157 -0.000001162 26 6 0.000000243 0.000000899 0.000000324 27 6 -0.000000954 -0.000000506 -0.000000271 28 6 -0.000000873 -0.000000381 -0.000000276 29 6 0.000000158 0.000001212 0.000000435 30 6 0.000001308 0.000002588 0.000001192 31 6 0.000001399 0.000002360 0.000001081 32 1 0.000005583 -0.000005628 -0.000001107 33 1 0.000005843 0.000000823 0.000001222 34 1 -0.000001101 -0.000001004 -0.000000545 35 1 -0.000000026 0.000004073 0.000001453 36 1 -0.000000078 0.000003887 0.000001414 37 1 -0.000000076 0.000001042 0.000000360 38 1 -0.000000941 -0.000001812 -0.000000800 39 1 -0.000003915 -0.000005118 -0.000002436 40 1 -0.000003060 -0.000002232 -0.000001275 41 1 -0.000001788 -0.000001725 -0.000000906 42 1 0.000000142 0.000001265 0.000000451 43 1 0.000002265 0.000003796 0.000001707 44 1 0.000003449 0.000001995 0.000001266 45 1 0.000002605 0.000000023 0.000000414 46 1 -0.000004187 0.000001581 -0.000000103 47 1 -0.000004132 0.000004360 0.000000891 48 1 -0.000003440 0.000003118 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006673 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 8.09D-11 DEPred=-4.31D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.74243009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85903 0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94173 -0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 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-3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.173175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102064 6.705075 2 9 0 -1.702568 11.028469 3.033271 3 9 0 2.318834 9.176356 -0.076737 4 8 0 1.178287 8.316405 4.488237 5 7 0 1.080206 11.285402 4.982137 6 7 0 2.363780 11.070284 5.335507 7 7 0 2.163352 13.021396 4.213835 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574657 4.013458 12.030596 10 6 0 2.969189 12.138490 4.854034 11 6 0 0.981867 12.445091 4.312203 12 6 0 0.046740 10.313281 5.239721 13 6 0 0.063704 9.133617 4.237822 14 6 0 -1.257052 8.317692 4.394704 15 6 0 -1.259685 7.087762 3.486266 16 6 0 -1.426513 7.894095 5.823190 17 6 0 -2.170218 7.374776 8.071374 18 6 0 -0.876677 7.028126 7.795302 19 6 0 2.819457 4.524349 11.314599 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207140 6.275957 10.079603 22 6 0 0.688115 5.664679 10.935348 23 6 0 1.889298 5.153222 10.433611 24 6 0 2.179051 5.260879 9.070839 25 6 0 1.273958 5.871885 8.223257 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220316 9.175151 1.993052 28 6 0 1.315268 9.631999 0.691718 29 6 0 0.419271 10.535667 0.152274 30 6 0 -0.609692 11.000300 0.959591 31 6 0 -0.701805 10.541714 2.258277 32 1 0 4.029094 12.288381 4.976020 33 1 0 0.044316 12.819362 3.936166 34 1 0 0.998555 7.859072 5.327150 35 1 0 -2.084888 8.972555 4.124022 36 1 0 -2.727211 7.231672 8.980914 37 1 0 -1.123459 6.681984 10.483722 38 1 0 0.467948 5.586116 11.989915 39 1 0 3.106857 4.864864 8.684384 40 1 0 1.491718 5.950119 7.168676 41 1 0 1.938778 8.470462 2.379793 42 1 0 0.529069 10.867669 -0.869148 43 1 0 -1.335774 11.712370 0.596523 44 1 0 -0.907784 10.831035 5.207136 45 1 0 0.197767 9.919862 6.242131 46 1 0 -0.407922 6.452238 3.720867 47 1 0 -2.174125 6.514485 3.626847 48 1 0 -1.195169 7.385556 2.441267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783237 0.000000 5 N 5.381509 3.407040 5.619118 3.011395 0.000000 6 N 6.197997 4.673031 5.734228 3.115623 1.348595 7 N 7.487626 4.506753 5.763464 4.814830 2.185673 8 N 2.551168 5.225252 7.393330 2.797032 4.522062 9 N 9.328763 12.570256 13.221956 9.008059 10.429968 10 C 7.361434 5.135429 5.788757 4.236682 2.076638 11 C 6.298622 3.293732 5.633375 4.137102 1.342893 12 C 3.966383 2.905167 5.892346 2.415086 1.442020 13 C 3.993398 2.856768 4.868558 1.404577 2.493483 14 C 2.844358 3.065990 5.789478 2.437135 3.822977 15 C 3.753259 3.991306 5.464706 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475706 4.993798 5.949927 18 C 2.538531 6.273897 8.763287 4.101125 5.465134 19 C 8.172122 11.460047 12.314801 7.979495 9.425333 20 C 3.975685 7.546536 9.492247 4.775284 6.240492 21 C 4.688788 8.629801 10.860208 6.111155 7.261953 22 C 6.060153 9.845224 11.672923 6.988359 8.196766 23 C 6.749431 10.108663 11.262217 6.771908 8.244806 24 C 6.283862 9.207838 9.951314 5.598036 7.363410 25 C 4.971695 7.898482 8.994509 4.464886 6.312571 26 C 5.203096 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639159 3.661614 28 C 7.502470 4.066980 1.343607 4.020337 4.603986 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831203 2.344210 3.602362 4.780325 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338869 32 H 8.279846 6.181715 6.175763 4.913413 3.114795 33 H 6.212964 2.659722 5.877782 4.676248 2.126066 34 H 4.143979 4.754263 5.716675 0.972230 3.444624 35 H 2.843830 2.358535 6.089391 3.348357 4.012909 36 H 2.442867 7.130218 10.549190 6.050926 6.849771 37 H 4.411151 8.645029 11.383962 6.626856 7.504335 38 H 6.754000 10.702888 12.724767 8.014626 9.053489 39 H 7.106637 9.646537 9.796284 5.765429 7.683570 40 H 4.914380 7.286609 7.974255 3.589192 5.780617 41 H 6.502118 4.497759 2.584041 2.246690 3.928514 42 H 8.762996 4.498326 2.586834 5.969255 5.892010 43 H 7.266497 2.557343 4.498978 5.744434 5.025224 44 H 3.697061 2.323005 6.408459 3.345425 2.051628 45 H 3.623212 3.890638 6.706700 2.570728 2.056935 46 H 4.224710 4.805288 5.410898 2.565158 5.211986 47 H 3.539180 4.577199 6.402248 3.902253 5.932043 48 H 4.648326 3.725418 4.679265 3.269535 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685977 0.000000 9 N 9.802512 12.009849 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857522 0.000000 11 C 2.201574 1.318223 5.760065 11.721288 2.082555 12 C 2.439447 3.586973 3.289168 9.912111 3.467110 13 C 3.200927 4.418588 2.955139 9.963440 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888726 3.133418 10.287264 6.727854 16 C 4.969137 6.462690 1.301350 8.865830 6.186788 17 C 6.457467 8.095971 2.300788 7.744513 7.710885 18 C 5.734997 7.614983 1.376318 6.843998 7.039714 19 C 8.877299 11.092841 6.465356 1.159306 9.986814 20 C 6.213904 8.285750 2.455675 5.377982 7.509307 21 C 7.218147 9.248103 3.729225 4.819468 8.471419 22 C 7.961572 10.073547 4.867495 3.501175 9.170382 23 C 7.824795 10.033388 5.070903 2.586476 9.005099 24 C 6.909125 9.155127 4.228730 3.501990 8.106004 25 C 6.045673 8.245119 2.849337 4.821078 7.314083 26 C 3.629069 4.166225 4.411393 11.314359 4.264335 27 C 4.008870 4.540352 5.169764 11.529887 4.474947 28 C 4.973210 4.961106 6.512327 12.854688 5.132526 29 C 5.561729 5.071188 7.179928 13.913669 5.583696 30 C 5.291037 4.729134 6.659035 13.743795 5.410227 31 C 4.375676 4.264054 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878299 10.883377 1.077380 33 H 3.224491 2.146679 6.089712 12.471048 3.140215 34 H 3.489383 5.407940 1.967710 8.146241 4.735046 35 H 5.065452 5.869303 3.314984 10.914990 6.008307 36 H 7.344530 8.953409 3.340411 7.705258 8.576536 37 H 7.610659 9.502776 4.075150 5.620155 8.844016 38 H 8.829010 10.891519 5.825491 3.482319 10.005529 39 H 7.090443 9.349066 4.862101 3.484374 8.221689 40 H 5.507911 7.693188 2.492083 5.632722 6.770260 41 H 3.959285 4.911735 4.922409 10.755417 4.542911 42 H 6.473404 5.757268 8.248439 14.921769 6.350116 43 H 6.046234 5.200229 7.413644 14.632963 6.069653 44 H 3.282811 3.900795 3.764369 10.636317 4.106707 45 H 2.614775 4.194880 2.694349 8.932823 3.811811 46 H 5.622787 7.071655 2.925232 9.532061 6.709874 47 H 6.653375 7.842076 3.442714 10.484590 7.719398 48 H 5.883872 6.795907 4.133237 11.228425 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772845 3.903955 4.683446 18 C 6.702960 4.263324 4.239467 3.656738 4.326436 19 C 10.730724 8.837637 8.883709 8.882135 9.192023 20 C 7.543904 5.242762 5.251221 4.913000 5.438431 21 C 8.528473 6.307844 6.508916 6.130993 6.725993 22 C 9.482949 7.379771 7.568373 7.321351 7.829937 23 C 9.563807 7.549683 7.587103 7.508781 7.869190 24 C 8.700044 6.689617 6.544528 6.558746 6.808074 25 C 7.654325 5.489403 5.290303 5.200558 5.507885 26 C 3.286690 2.527581 1.516864 2.516091 3.004559 27 C 4.015946 3.635035 2.525563 3.555351 3.568933 28 C 4.597016 4.770497 3.793369 4.696418 4.573075 29 C 4.611661 5.105913 4.334036 5.072246 5.081578 30 C 3.982523 4.384337 3.832071 4.406298 4.702609 31 C 3.267446 3.082452 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824837 3.698120 4.708380 5.895258 34 H 4.697017 2.633769 1.919647 2.483456 3.013871 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920470 5.584589 5.822673 4.937015 5.689068 37 H 8.702497 6.485000 6.814040 6.306309 7.010536 38 H 10.308099 8.251583 8.534818 8.253748 8.806345 39 H 9.005076 7.135494 6.874223 7.026172 7.143417 40 H 7.113652 4.984577 4.556730 4.566844 4.735461 41 H 4.521898 3.892940 2.721754 3.781076 3.655996 42 H 5.435042 6.152907 5.413376 6.115615 6.037960 43 H 4.440115 5.042627 4.676277 5.094724 5.453751 44 H 2.641375 1.086391 2.182793 2.664380 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180249 4.173882 2.771185 2.157545 1.088315 47 H 6.752931 4.686625 3.498717 2.163836 1.088398 48 H 5.817111 4.236184 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015636 2.496411 3.708589 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723859 10.261829 6.736604 27 C 4.828744 7.189094 6.532473 10.539376 7.366112 28 C 6.072040 8.467762 7.876909 11.882604 8.742266 29 C 6.522584 8.911163 8.508713 12.903268 9.519751 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499299 6.780696 6.560071 11.429127 7.715333 32 H 7.056280 8.494480 7.725622 10.095593 8.029963 33 H 5.475623 7.186628 7.019941 11.443335 8.012817 34 H 2.475527 4.219766 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580872 2.144142 41 H 4.849161 7.104820 6.271751 9.807047 6.924380 42 H 7.579830 9.970927 9.580757 13.925777 10.588267 43 H 6.473446 8.682420 8.600892 13.557682 9.809165 44 H 3.045360 4.662974 4.600183 9.537699 5.744845 45 H 2.630119 3.928224 3.453825 7.855873 4.313809 46 H 2.745222 4.783688 4.141546 8.473340 5.015220 47 H 2.699291 4.527023 4.395819 9.380727 5.560389 48 H 3.427760 5.713926 5.375397 10.150850 6.475448 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015875 9.054909 9.002526 7.889282 6.678359 27 C 8.708345 9.621399 9.373713 8.144677 7.051943 28 C 10.085293 11.002950 10.737478 9.490125 8.418090 29 C 10.820784 11.835264 11.697759 10.510043 9.360668 30 C 10.278915 11.387225 11.410098 10.320387 9.088984 31 C 8.922697 10.050319 10.128462 9.088320 7.828916 32 H 8.952178 9.515732 9.234420 8.341222 7.701087 33 H 8.978931 10.029582 10.217164 9.383636 8.255822 34 H 5.152259 6.030226 5.847307 4.707376 3.523095 35 H 6.801950 8.063854 8.378089 7.511905 6.140010 36 H 2.910543 4.235532 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090330 8.710368 7.424907 6.429670 42 H 11.895418 12.901260 12.738033 11.530909 10.401180 43 H 10.988959 12.147510 12.255277 11.215604 9.954348 44 H 6.706755 7.877216 8.208365 7.448717 6.200818 45 H 5.307371 6.353999 6.568914 5.799413 4.633483 46 H 6.364347 7.339638 7.212877 6.060855 4.841182 47 H 6.750110 7.894857 8.043412 7.082282 5.781799 48 H 7.781491 8.868911 8.852955 7.736333 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145827 5.725073 6.274660 6.269705 33 H 3.384827 4.294059 4.722398 4.435504 3.549185 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937823 4.876129 4.948627 4.037521 36 H 7.235092 8.257741 9.529636 9.937887 9.111974 37 H 8.324829 9.154269 10.513483 11.134168 10.470000 38 H 10.034893 10.648216 12.030643 12.830828 12.334616 39 H 8.106729 8.179948 9.477240 10.591413 10.541762 40 H 5.850897 6.104226 7.452406 8.450283 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360031 3.612584 4.717627 5.485754 5.324493 47 H 3.996327 4.612013 5.523562 5.913397 5.448325 48 H 2.664190 3.039426 3.796013 4.215341 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378312 5.239264 0.000000 35 H 2.802889 7.007238 4.400764 3.492131 0.000000 36 H 7.762248 9.341153 8.022040 5.255944 5.199293 37 H 9.095783 9.397621 9.049950 5.699010 6.827653 38 H 10.983217 10.334255 10.833383 7.059767 8.936286 39 H 9.382291 8.349317 9.756986 4.968022 8.038921 40 H 7.071514 7.170745 7.728557 2.697875 5.585440 41 H 3.358203 5.068168 4.992416 3.153526 4.414104 42 H 3.376697 6.959496 5.209140 6.904069 5.946089 43 H 2.129267 6.949360 3.779326 6.532674 4.528908 44 H 2.970169 5.152673 2.544662 3.532859 2.452072 45 H 4.131226 4.678888 3.707846 2.392762 3.254887 46 H 4.353086 7.437949 6.386795 2.556854 3.053973 47 H 4.501032 8.581263 6.690937 3.842504 2.509433 48 H 3.199723 7.599710 5.770381 3.655812 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845882 10.140869 7.356128 5.430045 42 H 10.993068 12.212226 13.901584 11.573618 9.471832 43 H 9.607849 11.095341 13.061156 11.490814 9.186481 44 H 5.523325 6.715914 8.683772 7.987728 5.781746 45 H 4.825224 5.497326 7.203566 6.323007 4.276874 46 H 5.801268 6.804483 8.360291 6.285692 3.968392 47 H 5.430128 6.938926 8.819485 7.495913 5.128495 48 H 6.718468 8.073490 9.858023 7.989858 5.623898 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373234 6.437563 6.188007 4.651099 4.329902 47 H 4.721966 6.816996 6.074842 4.767970 4.905321 48 H 3.316990 5.104601 4.705759 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769728390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371256330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000014 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004695 0.000001846 2 9 0.000002439 0.000003836 0.000001826 3 9 -0.000002047 -0.000001732 -0.000000937 4 8 -0.000000736 -0.000001197 -0.000000655 5 7 0.000004260 -0.000000970 0.000000187 6 7 0.000004025 -0.000003047 -0.000000428 7 7 0.000006501 -0.000002483 0.000000105 8 7 -0.000001168 0.000000936 0.000000365 9 7 -0.000003447 -0.000006644 -0.000002899 10 6 0.000005112 -0.000004143 -0.000000547 11 6 0.000005270 -0.000000692 0.000000591 12 6 0.000002599 0.000000327 0.000000580 13 6 0.000000203 0.000000778 0.000000412 14 6 -0.000000844 0.000002662 0.000000633 15 6 -0.000003324 0.000002989 0.000000653 16 6 -0.000000665 0.000002625 0.000000858 17 6 -0.000000327 0.000003196 0.000000940 18 6 -0.000001205 0.000001404 0.000000345 19 6 -0.000002818 -0.000005337 -0.000002397 20 6 -0.000001526 -0.000000400 -0.000000361 21 6 -0.000000973 -0.000000298 -0.000000324 22 6 -0.000001401 -0.000001927 -0.000000965 23 6 -0.000002536 -0.000003634 -0.000001631 24 6 -0.000003026 -0.000003768 -0.000001792 25 6 -0.000002645 -0.000002122 -0.000001165 26 6 0.000000414 0.000000782 0.000000572 27 6 -0.000000652 -0.000000641 -0.000000605 28 6 -0.000001217 -0.000000203 -0.000000120 29 6 0.000000349 0.000001096 0.000000484 30 6 0.000001533 0.000002563 0.000000873 31 6 0.000001080 0.000002637 0.000001001 32 1 0.000005583 -0.000005607 -0.000001164 33 1 0.000005757 0.000000920 0.000001261 34 1 -0.000001143 -0.000000991 -0.000000512 35 1 -0.000000142 0.000004181 0.000001441 36 1 0.000000030 0.000003908 0.000001264 37 1 -0.000000066 0.000000999 0.000000344 38 1 -0.000000957 -0.000001838 -0.000000791 39 1 -0.000003892 -0.000005078 -0.000002439 40 1 -0.000003029 -0.000002198 -0.000001291 41 1 -0.000001797 -0.000001728 -0.000000880 42 1 0.000000107 0.000001251 0.000000557 43 1 0.000002251 0.000003797 0.000001757 44 1 0.000003364 0.000002091 0.000001200 45 1 0.000002589 -0.000000040 0.000000472 46 1 -0.000004154 0.000001588 -0.000000121 47 1 -0.000004173 0.000004313 0.000000930 48 1 -0.000003452 0.000003142 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000002403 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 0.000000077 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -8.41D-11 DEPred=-1.17D-11 R= 7.17D+00 Trust test= 7.17D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.00192491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31092 0.68908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 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2.77051 R32 2.69696 0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.978892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102035 6.705064 2 9 0 -1.702560 11.028480 3.033284 3 9 0 2.318819 9.176356 -0.076747 4 8 0 1.178283 8.316389 4.488225 5 7 0 1.080221 11.285388 4.982136 6 7 0 2.363799 11.070257 5.335484 7 7 0 2.163367 13.021384 4.213837 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574664 4.013498 12.030616 10 6 0 2.969208 12.138465 4.854013 11 6 0 0.981879 12.445085 4.312217 12 6 0 0.046752 10.313270 5.239724 13 6 0 0.063705 9.133611 4.237819 14 6 0 -1.257056 8.317694 4.394703 15 6 0 -1.259700 7.087767 3.486260 16 6 0 -1.426516 7.894091 5.823188 17 6 0 -2.170230 7.374748 8.071363 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819463 4.524381 11.314614 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207158 6.275935 10.079599 22 6 0 0.688100 5.664667 10.935348 23 6 0 1.889301 5.153243 10.433621 24 6 0 2.179069 5.260921 9.070854 25 6 0 1.273973 5.871917 8.223267 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220308 9.175148 1.993045 28 6 0 1.315258 9.632003 0.691714 29 6 0 0.419267 10.535680 0.152278 30 6 0 -0.609691 11.000315 0.959600 31 6 0 -0.701802 10.541723 2.258284 32 1 0 4.029116 12.288347 4.975984 33 1 0 0.044325 12.819369 3.936200 34 1 0 0.998554 7.859061 5.327141 35 1 0 -2.084889 8.972562 4.124027 36 1 0 -2.727226 7.231633 8.980898 37 1 0 -1.123490 6.681936 10.483711 38 1 0 0.467922 5.586087 11.989911 39 1 0 3.106888 4.864931 8.684406 40 1 0 1.491744 5.950167 7.168689 41 1 0 1.938767 8.470452 2.379780 42 1 0 0.529064 10.867687 -0.869143 43 1 0 -1.335769 11.712392 0.596539 44 1 0 -0.907769 10.831029 5.207146 45 1 0 0.197783 9.919847 6.242131 46 1 0 -0.407936 6.452240 3.720851 47 1 0 -2.174140 6.514491 3.626847 48 1 0 -1.195192 7.385565 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783236 0.000000 5 N 5.381535 3.407036 5.619114 3.011398 0.000000 6 N 6.198027 4.673022 5.734207 3.115619 1.348595 7 N 7.487651 4.506745 5.763464 4.814837 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522053 9 N 9.328763 12.570244 13.221970 9.008061 10.429942 10 C 7.361463 5.135419 5.788738 4.236682 2.076638 11 C 6.298644 3.293729 5.633383 4.137111 1.342893 12 C 3.966406 2.905166 5.892345 2.415087 1.442020 13 C 3.993408 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753244 3.991307 5.464707 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949946 18 C 2.538531 6.273896 8.763292 4.101130 5.465137 19 C 8.172122 11.460035 12.314813 7.979497 9.425309 20 C 3.975686 7.546531 9.492254 4.775289 6.240486 21 C 4.688787 8.629801 10.860220 6.111167 7.261962 22 C 6.060152 9.845220 11.672937 6.988369 8.196768 23 C 6.749431 10.108653 11.262228 6.771911 8.244787 24 C 6.283863 9.207824 9.951320 5.598030 7.363374 25 C 4.971697 7.898469 8.994513 4.464879 6.312539 26 C 5.203103 2.364142 3.615168 2.348882 2.871529 27 C 6.352067 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343607 4.020336 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932185 30 C 6.831209 2.344210 3.602362 4.780325 4.372397 31 C 5.528755 1.356124 4.054720 3.668715 3.338864 32 H 8.279877 6.181703 6.175734 4.913411 3.114795 33 H 6.212981 2.659727 5.877806 4.676261 2.126067 34 H 4.143987 4.754263 5.716676 0.972230 3.444622 35 H 2.843829 2.358537 6.089391 3.348357 4.012909 36 H 2.442867 7.130225 10.549193 6.050935 6.849795 37 H 4.411148 8.645035 11.383976 6.626873 7.504362 38 H 6.753999 10.702887 12.724783 8.014640 9.053500 39 H 7.106639 9.646518 9.796287 5.765415 7.683519 40 H 4.914383 7.286592 7.974253 3.589172 5.780567 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892003 43 H 7.266504 2.557343 4.498978 5.744434 5.025217 44 H 3.697084 2.323005 6.408459 3.345426 2.051628 45 H 3.623242 3.890639 6.706698 2.570728 2.056936 46 H 4.224700 4.805286 5.410893 2.565153 5.211984 47 H 3.539154 4.577205 6.402251 3.902249 5.932043 48 H 4.648311 3.725419 4.679271 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685970 0.000000 9 N 9.802491 12.009821 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857499 0.000000 11 C 2.201574 1.318223 5.760055 11.721258 2.082555 12 C 2.439447 3.586973 3.289157 9.912089 3.467110 13 C 3.200922 4.418590 2.955136 9.963436 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692943 6.888727 3.133428 10.287285 6.727849 16 C 4.969142 6.462693 1.301350 8.865831 6.186792 17 C 6.457495 8.095990 2.300788 7.744513 7.710912 18 C 5.735008 7.614986 1.376318 6.843999 7.039723 19 C 8.877281 11.092815 6.465357 1.159306 9.986794 20 C 6.213905 8.285744 2.455675 5.377983 7.509307 21 C 7.218170 9.248115 3.729226 4.819468 8.471440 22 C 7.961586 10.073550 4.867496 3.501175 9.170395 23 C 7.824782 10.033368 5.070904 2.586476 9.005085 24 C 6.909088 9.155088 4.228731 3.501991 8.105965 25 C 6.045640 8.245085 2.849338 4.821079 7.314050 26 C 3.629055 4.166223 4.411392 11.314358 4.264324 27 C 4.008853 4.540353 5.169765 11.529893 4.474933 28 C 4.973189 4.961103 6.512330 12.854696 5.132507 29 C 5.561708 5.071180 7.179929 13.913673 5.583675 30 C 5.291019 4.729125 6.659034 13.743792 5.410207 31 C 4.375662 4.264047 5.336794 12.506172 4.771133 32 H 2.094341 2.144582 6.878295 10.883358 1.077380 33 H 3.224491 2.146679 6.089702 12.471015 3.140215 34 H 3.489376 5.407940 1.967711 8.146242 4.735042 35 H 5.065449 5.869301 3.314983 10.914990 6.008304 36 H 7.344564 8.953435 3.340411 7.705257 8.576570 37 H 7.610703 9.502807 4.075151 5.620154 8.844059 38 H 8.829036 10.891533 5.825492 3.482319 10.005555 39 H 7.090384 9.349008 4.862102 3.484376 8.221628 40 H 5.507854 7.693136 2.492083 5.632723 6.770204 41 H 3.959270 4.911739 4.922413 10.755428 4.542901 42 H 6.473382 5.757259 8.248441 14.921774 6.350093 43 H 6.046217 5.200217 7.413642 14.632957 6.069633 44 H 3.282812 3.900794 3.764357 10.636290 4.106707 45 H 2.614780 4.194881 2.694335 8.932795 3.811815 46 H 5.622779 7.071654 2.925248 9.532091 6.709867 47 H 6.653370 7.842077 3.442721 10.484610 7.719394 48 H 5.883867 6.795910 4.133247 11.228450 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055161 4.644147 4.772852 3.903954 4.683438 18 C 6.702959 4.263324 4.239469 3.656739 4.326440 19 C 10.730696 8.837616 8.883705 8.882139 9.192042 20 C 7.543894 5.242753 5.251220 4.913002 5.438440 21 C 8.528477 6.307847 6.508922 6.130995 6.725997 22 C 9.482945 7.379768 7.568377 7.321353 7.829946 23 C 9.563785 7.549665 7.587100 7.508784 7.869207 24 C 8.700006 6.689586 6.544518 6.558749 6.808097 25 C 7.654292 5.489374 5.290292 5.200561 5.507906 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015955 3.635034 2.525563 3.555351 3.568934 28 C 4.597023 4.770495 3.793368 4.696418 4.573077 29 C 4.611665 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824838 3.698130 4.708386 5.895268 34 H 4.697017 2.633764 1.919646 2.483458 3.013876 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920489 5.584607 5.822681 4.937015 5.689058 37 H 8.702518 6.485018 6.814052 6.306311 7.010534 38 H 10.308104 8.251586 8.534825 8.253751 8.806350 39 H 9.005024 7.135452 6.874207 7.026175 7.143446 40 H 7.113605 4.984535 4.556711 4.566847 4.735490 41 H 4.521908 3.892939 2.721754 3.781076 3.655996 42 H 5.435045 6.152906 5.413376 6.115616 6.037963 43 H 4.440112 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180251 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047988 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056285 8.494511 7.725634 10.095576 8.029968 33 H 5.475625 7.186636 7.019936 11.443304 8.012803 34 H 2.475531 4.219775 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676577 4.580872 2.144142 41 H 4.849162 7.104825 6.271757 9.807056 6.924387 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600892 13.557677 9.809163 44 H 3.045360 4.662985 4.600179 9.537674 5.744832 45 H 2.630124 3.928245 3.453826 7.855847 4.313798 46 H 2.745225 4.783686 4.141556 8.473369 5.015237 47 H 2.699287 4.527006 4.395816 9.380745 5.560394 48 H 3.427759 5.713918 5.375401 10.150872 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708355 9.621408 9.373718 8.144677 7.051942 28 C 10.085303 11.002959 10.737484 9.490127 8.418090 29 C 10.820792 11.835271 11.697762 10.510041 9.360666 30 C 10.278919 11.387227 11.410096 10.320381 9.088978 31 C 8.922701 10.050320 10.128458 9.088311 7.828908 32 H 8.952206 9.515752 9.234410 8.341184 7.701055 33 H 8.978927 10.029570 10.217138 9.383599 8.255790 34 H 5.152270 6.030235 5.847309 4.707370 3.523087 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289036 9.090343 8.710377 7.424911 6.429672 42 H 11.895425 12.901267 12.738037 11.530909 10.401179 43 H 10.988961 12.147510 12.255273 11.215595 9.954341 44 H 6.706753 7.877207 8.208343 7.448685 6.200789 45 H 5.307375 6.353995 6.568891 5.799375 4.633446 46 H 6.364360 7.339655 7.212903 6.060888 4.841213 47 H 6.750107 7.894860 8.043427 7.082307 5.781822 48 H 7.781497 8.868922 8.852975 7.736358 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146345 5.145807 5.725047 6.274631 6.269680 33 H 3.384845 4.294081 4.722421 4.435525 3.549202 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708931 3.937823 4.876129 4.948628 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111978 37 H 8.324841 9.154283 10.513496 11.134179 10.470008 38 H 10.034901 10.648228 12.030655 12.830837 12.334621 39 H 8.106718 8.179943 9.477238 10.591407 10.541751 40 H 5.850884 6.104218 7.452401 8.450276 8.274830 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234496 4.261356 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324491 47 H 3.996330 4.612015 5.523566 5.913404 5.448332 48 H 2.664195 3.039432 3.796019 4.215346 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728715 0.000000 33 H 2.925710 4.152312 0.000000 34 H 4.416534 5.378308 5.239268 0.000000 35 H 2.802890 7.007233 4.400768 3.492132 0.000000 36 H 7.762254 9.341192 8.022050 5.255954 5.199292 37 H 9.095792 9.397673 9.049960 5.699027 6.827652 38 H 10.983221 10.334291 10.833377 7.059779 8.936285 39 H 9.382278 8.349252 9.756938 4.968009 8.038921 40 H 7.071500 7.170686 7.728516 2.697854 5.585441 41 H 3.358203 5.068151 4.992437 3.153528 4.414105 42 H 3.376697 6.959464 5.209160 6.904070 5.946090 43 H 2.129267 6.949335 3.779338 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678892 3.707843 2.392756 3.254890 46 H 4.353083 7.437939 6.386803 2.556859 3.053972 47 H 4.501038 8.581257 6.690947 3.842506 2.509436 48 H 3.199726 7.599703 5.770396 3.655820 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845898 10.140886 7.356126 5.430039 42 H 10.993072 12.212237 13.901593 11.573614 9.471827 43 H 9.607854 11.095347 13.061158 11.490802 9.186471 44 H 5.523340 6.715925 8.683769 7.987687 5.781707 45 H 4.825249 5.497348 7.203570 6.322956 4.276822 46 H 5.801264 6.804488 8.360305 6.285731 3.968432 47 H 5.430107 6.938912 8.819482 7.495947 5.128530 48 H 6.718458 8.073490 9.858031 7.989890 5.623929 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437560 6.188005 4.651097 4.329902 47 H 4.721966 6.817004 6.074851 4.767971 4.905322 48 H 3.316996 5.104606 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769739525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371267482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000012 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3033 1649. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004744 0.000001668 2 9 0.000002579 0.000003751 0.000001724 3 9 -0.000002012 -0.000001731 -0.000000969 4 8 -0.000000870 -0.000001079 -0.000000519 5 7 0.000003911 -0.000000993 0.000000210 6 7 0.000003925 -0.000003153 -0.000000423 7 7 0.000006262 -0.000002590 0.000000098 8 7 -0.000001340 0.000001006 0.000000154 9 7 -0.000003346 -0.000006692 -0.000002889 10 6 0.000005317 -0.000003867 -0.000000605 11 6 0.000005508 -0.000000714 0.000000619 12 6 0.000002631 0.000000464 0.000000602 13 6 0.000000267 0.000000788 0.000000259 14 6 -0.000000923 0.000002731 0.000000833 15 6 -0.000003322 0.000002963 0.000000523 16 6 -0.000000746 0.000002648 0.000000798 17 6 -0.000000309 0.000003245 0.000001121 18 6 -0.000001003 0.000001296 0.000000305 19 6 -0.000003045 -0.000005252 -0.000002442 20 6 -0.000001527 -0.000000381 -0.000000411 21 6 -0.000000908 -0.000000307 -0.000000236 22 6 -0.000001346 -0.000001923 -0.000000910 23 6 -0.000002495 -0.000003653 -0.000001653 24 6 -0.000003083 -0.000003778 -0.000001790 25 6 -0.000002598 -0.000002150 -0.000001171 26 6 0.000000191 0.000000937 0.000000321 27 6 -0.000000966 -0.000000497 -0.000000260 28 6 -0.000000931 -0.000000337 -0.000000265 29 6 0.000000164 0.000001200 0.000000435 30 6 0.000001337 0.000002561 0.000001211 31 6 0.000001443 0.000002334 0.000001092 32 1 0.000005584 -0.000005628 -0.000001108 33 1 0.000005874 0.000000800 0.000001234 34 1 -0.000001091 -0.000001009 -0.000000527 35 1 -0.000000033 0.000004081 0.000001465 36 1 -0.000000066 0.000003894 0.000001391 37 1 -0.000000088 0.000001043 0.000000358 38 1 -0.000000946 -0.000001808 -0.000000823 39 1 -0.000003913 -0.000005117 -0.000002449 40 1 -0.000003058 -0.000002230 -0.000001283 41 1 -0.000001773 -0.000001739 -0.000000905 42 1 0.000000138 0.000001262 0.000000464 43 1 0.000002258 0.000003801 0.000001704 44 1 0.000003486 0.000001986 0.000001261 45 1 0.000002608 0.000000033 0.000000416 46 1 -0.000004196 0.000001589 -0.000000105 47 1 -0.000004140 0.000004351 0.000000892 48 1 -0.000003445 0.000003121 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000028 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.36D-12 DEPred=-2.98D-11 R= 4.58D-02 Trust test= 4.58D-02 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.57485177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70896 0.29104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.029692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902074 8.102043 6.705067 2 9 0 -1.702563 11.028477 3.033280 3 9 0 2.318824 9.176357 -0.076744 4 8 0 1.178284 8.316394 4.488228 5 7 0 1.080216 11.285392 4.982136 6 7 0 2.363793 11.070265 5.335491 7 7 0 2.163362 13.021387 4.213836 8 7 0 -0.479515 7.325993 6.511641 9 7 0 3.574661 4.013486 12.030610 10 6 0 2.969202 12.138472 4.854019 11 6 0 0.981875 12.445087 4.312213 12 6 0 0.046748 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259695 7.087765 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170226 7.374756 8.071366 18 6 0 -0.876681 7.028119 7.795300 19 6 0 2.819461 4.524372 11.314610 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207152 6.275943 10.079601 22 6 0 0.688105 5.664672 10.935348 23 6 0 1.889300 5.153237 10.433618 24 6 0 2.179063 5.260908 9.070849 25 6 0 1.273968 5.871906 8.223264 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993047 28 6 0 1.315261 9.632002 0.691715 29 6 0 0.419268 10.535677 0.152277 30 6 0 -0.609691 11.000311 0.959598 31 6 0 -0.701803 10.541721 2.258282 32 1 0 4.029110 12.288357 4.975995 33 1 0 0.044323 12.819367 3.936190 34 1 0 0.998554 7.859064 5.327143 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727222 7.231644 8.980903 37 1 0 -1.123480 6.681953 10.483715 38 1 0 0.467930 5.586098 11.989913 39 1 0 3.106878 4.864908 8.684399 40 1 0 1.491736 5.950150 7.168685 41 1 0 1.938771 8.470456 2.379784 42 1 0 0.529066 10.867682 -0.869144 43 1 0 -1.335771 11.712386 0.596534 44 1 0 -0.907774 10.831031 5.207143 45 1 0 0.197778 9.919851 6.242131 46 1 0 -0.407930 6.452240 3.720855 47 1 0 -2.174135 6.514488 3.626848 48 1 0 -1.195187 7.385562 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846118 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648617 4.215631 4.783236 0.000000 5 N 5.381527 3.407037 5.619114 3.011397 0.000000 6 N 6.198018 4.673026 5.734213 3.115620 1.348595 7 N 7.487644 4.506748 5.763463 4.814834 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570248 13.221967 9.008061 10.429950 10 C 7.361455 5.135423 5.788743 4.236681 2.076638 11 C 6.298638 3.293730 5.633380 4.137108 1.342893 12 C 3.966399 2.905167 5.892345 2.415087 1.442020 13 C 3.993405 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753249 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993804 5.949941 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460039 12.314810 7.979497 9.425316 20 C 3.975685 7.546533 9.492253 4.775288 6.240488 21 C 4.688787 8.629801 10.860216 6.111163 7.261958 22 C 6.060152 9.845221 11.672933 6.988366 8.196766 23 C 6.749431 10.108656 11.262225 6.771910 8.244792 24 C 6.283863 9.207829 9.951319 5.598033 7.363386 25 C 4.971696 7.898474 8.994513 4.464882 6.312549 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780325 4.372399 31 C 5.528753 1.356124 4.054720 3.668715 3.338866 32 H 8.279868 6.181707 6.175742 4.913411 3.114795 33 H 6.212976 2.659726 5.877799 4.676257 2.126067 34 H 4.143985 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549192 6.050932 6.849788 37 H 4.411149 8.645032 11.383972 6.626868 7.504352 38 H 6.753999 10.702887 12.724778 8.014636 9.053495 39 H 7.106638 9.646525 9.796288 5.765421 7.683535 40 H 4.914382 7.286598 7.974255 3.589180 5.780584 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892005 43 H 7.266502 2.557343 4.498978 5.744434 5.025219 44 H 3.697078 2.323005 6.408458 3.345426 2.051628 45 H 3.623233 3.890639 6.706699 2.570728 2.056936 46 H 4.224704 4.805286 5.410893 2.565153 5.211984 47 H 3.539160 4.577205 6.402252 3.902250 5.932043 48 H 4.648315 3.725419 4.679272 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685972 0.000000 9 N 9.802498 12.009829 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857506 0.000000 11 C 2.201574 1.318223 5.760058 11.721267 2.082555 12 C 2.439447 3.586973 3.289160 9.912096 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463628 10.008934 5.715818 15 C 5.692945 6.888727 3.133425 10.287278 6.727850 16 C 4.969140 6.462692 1.301350 8.865830 6.186790 17 C 6.457486 8.095985 2.300788 7.744513 7.710904 18 C 5.735004 7.614985 1.376318 6.843998 7.039720 19 C 8.877286 11.092823 6.465356 1.159306 9.986800 20 C 6.213904 8.285745 2.455675 5.377983 7.509307 21 C 7.218162 9.248110 3.729226 4.819467 8.471433 22 C 7.961581 10.073548 4.867496 3.501175 9.170390 23 C 7.824786 10.033373 5.070904 2.586476 9.005089 24 C 6.909100 9.155100 4.228731 3.501991 8.105977 25 C 6.045650 8.245096 2.849338 4.821079 7.314060 26 C 3.629060 4.166223 4.411393 11.314359 4.264327 27 C 4.008858 4.540351 5.169765 11.529892 4.474937 28 C 4.973195 4.961103 6.512329 12.854694 5.132512 29 C 5.561714 5.071182 7.179929 13.913672 5.583681 30 C 5.291025 4.729127 6.659035 13.743793 5.410213 31 C 4.375666 4.264049 5.336795 12.506175 4.771137 32 H 2.094341 2.144582 6.878296 10.883364 1.077380 33 H 3.224491 2.146679 6.089705 12.471025 3.140215 34 H 3.489378 5.407939 1.967711 8.146243 4.735043 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344554 8.953427 3.340411 7.705257 8.576560 37 H 7.610688 9.502796 4.075151 5.620154 8.844044 38 H 8.829027 10.891527 5.825492 3.482319 10.005545 39 H 7.090403 9.349026 4.862101 3.484375 8.221648 40 H 5.507873 7.693153 2.492083 5.632723 6.770222 41 H 3.959274 4.911737 4.922412 10.755425 4.542903 42 H 6.473388 5.757261 8.248441 14.921773 6.350100 43 H 6.046222 5.200221 7.413643 14.632960 6.069639 44 H 3.282812 3.900794 3.764361 10.636299 4.106707 45 H 2.614779 4.194881 2.694339 8.932804 3.811814 46 H 5.622780 7.071653 2.925244 9.532082 6.709868 47 H 6.653371 7.842077 3.442717 10.484602 7.719395 48 H 5.883870 6.795910 4.133244 11.228443 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055157 4.644143 4.772850 3.903954 4.683440 18 C 6.702960 4.263324 4.239468 3.656739 4.326439 19 C 10.730704 8.837622 8.883707 8.882138 9.192036 20 C 7.543897 5.242756 5.251221 4.913001 5.438437 21 C 8.528475 6.307846 6.508920 6.130995 6.725996 22 C 9.482945 7.379768 7.568376 7.321353 7.829943 23 C 9.563791 7.549671 7.587101 7.508783 7.869202 24 C 8.700018 6.689596 6.544521 6.558749 6.808090 25 C 7.654303 5.489383 5.290296 5.200560 5.507899 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525563 3.555352 3.568934 28 C 4.597020 4.770496 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698127 4.708385 5.895266 34 H 4.697017 2.633765 1.919647 2.483457 3.013874 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920483 5.584602 5.822679 4.937015 5.689061 37 H 8.702510 6.485012 6.814048 6.306310 7.010534 38 H 10.308101 8.251584 8.534823 8.253750 8.806349 39 H 9.005041 7.135466 6.874213 7.026174 7.143437 40 H 7.113620 4.984549 4.556718 4.566846 4.735481 41 H 4.521904 3.892939 2.721754 3.781076 3.655996 42 H 5.435043 6.152906 5.413376 6.115616 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453754 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532476 10.539380 7.366115 28 C 6.072041 8.467764 7.876911 11.882609 8.742269 29 C 6.522585 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429123 7.715332 32 H 7.056283 8.494502 7.725630 10.095581 8.029966 33 H 5.475625 7.186634 7.019938 11.443313 8.012808 34 H 2.475530 4.219773 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271755 9.807054 6.924385 42 H 7.579832 9.970929 9.580760 13.925780 10.588269 43 H 6.473448 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662982 4.600181 9.537682 5.744836 45 H 2.630122 3.928238 3.453825 7.855855 4.313801 46 H 2.745225 4.783688 4.141554 8.473361 5.015233 47 H 2.699288 4.527010 4.395816 9.380737 5.560391 48 H 3.427760 5.713920 5.375400 10.150866 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889279 6.678355 27 C 8.708352 9.621405 9.373717 8.144678 7.051943 28 C 10.085300 11.002957 10.737483 9.490127 8.418091 29 C 10.820789 11.835269 11.697762 10.510043 9.360668 30 C 10.278918 11.387226 11.410097 10.320383 9.088980 31 C 8.922699 10.050320 10.128460 9.088314 7.828911 32 H 8.952196 9.515745 9.234412 8.341196 7.701065 33 H 8.978927 10.029573 10.217146 9.383611 8.255801 34 H 5.152267 6.030232 5.847308 4.707372 3.523090 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235530 5.267109 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289032 9.090339 8.710375 7.424911 6.429672 42 H 11.895423 12.901265 12.738036 11.530910 10.401180 43 H 10.988960 12.147510 12.255274 11.215599 9.954343 44 H 6.706753 7.877210 8.208350 7.448695 6.200799 45 H 5.307373 6.353995 6.568898 5.799387 4.633458 46 H 6.364357 7.339651 7.212896 6.060879 4.841204 47 H 6.750106 7.894858 8.043421 7.082298 5.781813 48 H 7.781495 8.868920 8.852970 7.736351 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145812 5.725054 6.274639 6.269688 33 H 3.384839 4.294074 4.722414 4.435518 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235096 8.257745 9.529639 9.937890 9.111977 37 H 8.324837 9.154279 10.513492 11.134176 10.470005 38 H 10.034899 10.648224 12.030651 12.830834 12.334619 39 H 8.106722 8.179945 9.477239 10.591410 10.541756 40 H 5.850889 6.104221 7.452403 8.450279 8.274835 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485751 5.324491 47 H 3.996330 4.612015 5.523566 5.913404 5.448332 48 H 2.664195 3.039432 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378308 5.239267 0.000000 35 H 2.802890 7.007235 4.400767 3.492132 0.000000 36 H 7.762252 9.341180 8.022047 5.255951 5.199292 37 H 9.095788 9.397655 9.049956 5.699022 6.827652 38 H 10.983219 10.334278 10.833378 7.059776 8.936285 39 H 9.382283 8.349273 9.756954 4.968014 8.038921 40 H 7.071506 7.170706 7.728530 2.697861 5.585441 41 H 3.358203 5.068155 4.992430 3.153527 4.414105 42 H 3.376697 6.959474 5.209154 6.904070 5.946090 43 H 2.129267 6.949343 3.779335 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254889 46 H 4.353083 7.437941 6.386800 2.556857 3.053972 47 H 4.501037 8.581258 6.690945 3.842505 2.509436 48 H 3.199726 7.599706 5.770392 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845893 10.140881 7.356128 5.430042 42 H 10.993071 12.212233 13.901590 11.573616 9.471829 43 H 9.607852 11.095345 13.061157 11.490807 9.186475 44 H 5.523336 6.715921 8.683769 7.987700 5.781720 45 H 4.825241 5.497339 7.203568 6.322973 4.276840 46 H 5.801266 6.804488 8.360302 6.285720 3.968420 47 H 5.430112 6.938915 8.819482 7.495934 5.128517 48 H 6.718460 8.073490 9.858029 7.989881 5.623920 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188005 4.651097 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316996 5.104606 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769537207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371065163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3097 1487. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000004731 0.000001646 2 9 0.000002580 0.000003757 0.000001729 3 9 -0.000002017 -0.000001732 -0.000000972 4 8 -0.000000882 -0.000001078 -0.000000514 5 7 0.000004016 -0.000000987 0.000000231 6 7 0.000003853 -0.000003136 -0.000000498 7 7 0.000006298 -0.000002513 0.000000080 8 7 -0.000001361 0.000001068 0.000000100 9 7 -0.000003402 -0.000006641 -0.000002937 10 6 0.000005324 -0.000003945 -0.000000563 11 6 0.000005437 -0.000000777 0.000000670 12 6 0.000002652 0.000000489 0.000000605 13 6 0.000000253 0.000000767 0.000000255 14 6 -0.000000931 0.000002737 0.000000868 15 6 -0.000003322 0.000002970 0.000000535 16 6 -0.000000721 0.000002625 0.000000810 17 6 -0.000000353 0.000003238 0.000001114 18 6 -0.000000970 0.000001279 0.000000317 19 6 -0.000002841 -0.000005400 -0.000002253 20 6 -0.000001516 -0.000000395 -0.000000390 21 6 -0.000000937 -0.000000303 -0.000000270 22 6 -0.000001466 -0.000001883 -0.000000885 23 6 -0.000002538 -0.000003614 -0.000001728 24 6 -0.000003063 -0.000003748 -0.000001901 25 6 -0.000002613 -0.000002129 -0.000001179 26 6 0.000000237 0.000000907 0.000000326 27 6 -0.000000968 -0.000000501 -0.000000268 28 6 -0.000000924 -0.000000359 -0.000000233 29 6 0.000000180 0.000001200 0.000000418 30 6 0.000001327 0.000002584 0.000001187 31 6 0.000001413 0.000002343 0.000001120 32 1 0.000005596 -0.000005621 -0.000001120 33 1 0.000005856 0.000000821 0.000001233 34 1 -0.000001086 -0.000001001 -0.000000536 35 1 -0.000000029 0.000004078 0.000001460 36 1 -0.000000075 0.000003888 0.000001406 37 1 -0.000000085 0.000001021 0.000000356 38 1 -0.000000946 -0.000001829 -0.000000790 39 1 -0.000003887 -0.000005109 -0.000002439 40 1 -0.000003050 -0.000002219 -0.000001270 41 1 -0.000001787 -0.000001734 -0.000000914 42 1 0.000000138 0.000001268 0.000000458 43 1 0.000002261 0.000003807 0.000001707 44 1 0.000003480 0.000001985 0.000001259 45 1 0.000002602 0.000000034 0.000000408 46 1 -0.000004197 0.000001589 -0.000000107 47 1 -0.000004138 0.000004349 0.000000889 48 1 -0.000003447 0.000003120 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000021 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 2.55D-11 DEPred=-4.03D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.84941077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 -0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 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D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.189430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102026 6.705060 2 9 0 -1.702557 11.028484 3.033289 3 9 0 2.318814 9.176357 -0.076751 4 8 0 1.178282 8.316384 4.488221 5 7 0 1.080226 11.285384 4.982135 6 7 0 2.363805 11.070249 5.335476 7 7 0 2.163372 13.021380 4.213837 8 7 0 -0.479515 7.325995 6.511641 9 7 0 3.574665 4.013510 12.030623 10 6 0 2.969214 12.138457 4.854006 11 6 0 0.981883 12.445084 4.312221 12 6 0 0.046756 10.313267 5.239724 13 6 0 0.063705 9.133609 4.237818 14 6 0 -1.257057 8.317694 4.394703 15 6 0 -1.259704 7.087768 3.486258 16 6 0 -1.426516 7.894089 5.823187 17 6 0 -2.170233 7.374739 8.071359 18 6 0 -0.876684 7.028114 7.795298 19 6 0 2.819464 4.524391 11.314619 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207164 6.275929 10.079598 22 6 0 0.688095 5.664664 10.935348 23 6 0 1.889302 5.153249 10.433624 24 6 0 2.179074 5.260934 9.070859 25 6 0 1.273977 5.871926 8.223270 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175148 1.993043 28 6 0 1.315255 9.632004 0.691712 29 6 0 0.419265 10.535684 0.152279 30 6 0 -0.609691 11.000320 0.959604 31 6 0 -0.701802 10.541726 2.258287 32 1 0 4.029123 12.288337 4.975973 33 1 0 0.044329 12.819371 3.936210 34 1 0 0.998554 7.859057 5.327138 35 1 0 -2.084889 8.972564 4.124029 36 1 0 -2.727231 7.231620 8.980893 37 1 0 -1.123500 6.681923 10.483708 38 1 0 0.467913 5.586079 11.989910 39 1 0 3.106898 4.864951 8.684413 40 1 0 1.491753 5.950181 7.168694 41 1 0 1.938764 8.470450 2.379776 42 1 0 0.529062 10.867693 -0.869141 43 1 0 -1.335768 11.712399 0.596544 44 1 0 -0.907764 10.831028 5.207149 45 1 0 0.197789 9.919842 6.242131 46 1 0 -0.407940 6.452241 3.720845 47 1 0 -2.174145 6.514493 3.626847 48 1 0 -1.195200 7.385568 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381543 3.407034 5.619112 3.011399 0.000000 6 N 6.198037 4.673019 5.734201 3.115619 1.348595 7 N 7.487659 4.506743 5.763463 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570241 13.221976 9.008063 10.429935 10 C 7.361473 5.135416 5.788732 4.236682 2.076638 11 C 6.298651 3.293728 5.633386 4.137113 1.342893 12 C 3.966414 2.905166 5.892344 2.415088 1.442020 13 C 3.993411 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753239 3.991308 5.464708 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475710 4.993809 5.949953 18 C 2.538531 6.273895 8.763293 4.101132 5.465138 19 C 8.172123 11.460032 12.314819 7.979499 9.425303 20 C 3.975686 7.546529 9.492257 4.775290 6.240484 21 C 4.688786 8.629800 10.860224 6.111171 7.261965 22 C 6.060152 9.845218 11.672942 6.988373 8.196768 23 C 6.749432 10.108650 11.262232 6.771912 8.244781 24 C 6.283864 9.207819 9.951323 5.598029 7.363364 25 C 4.971697 7.898465 8.994515 4.464877 6.312529 26 C 5.203105 2.364142 3.615168 2.348882 2.871528 27 C 6.352067 3.613875 2.343240 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603980 29 C 7.739054 3.611813 2.347022 4.929684 4.932183 30 C 6.831210 2.344210 3.602362 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338862 32 H 8.279887 6.181700 6.175726 4.913411 3.114795 33 H 6.212987 2.659728 5.877814 4.676265 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130227 10.549194 6.050938 6.849803 37 H 4.411148 8.645036 11.383981 6.626879 7.504370 38 H 6.753998 10.702886 12.724789 8.014645 9.053503 39 H 7.106639 9.646512 9.796290 5.765412 7.683503 40 H 4.914384 7.286587 7.974253 3.589167 5.780552 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892001 43 H 7.266505 2.557343 4.498979 5.744433 5.025214 44 H 3.697092 2.323005 6.408459 3.345426 2.051627 45 H 3.623252 3.890639 6.706697 2.570728 2.056937 46 H 4.224697 4.805286 5.410891 2.565151 5.211983 47 H 3.539145 4.577207 6.402253 3.902248 5.932043 48 H 4.648305 3.725419 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685967 0.000000 9 N 9.802486 12.009812 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857493 0.000000 11 C 2.201574 1.318223 5.760052 11.721249 2.082555 12 C 2.439447 3.586974 3.289153 9.912082 3.467110 13 C 3.200920 4.418590 2.955135 9.963436 4.225019 14 C 4.644594 5.818652 2.463628 10.008937 5.715816 15 C 5.692941 6.888727 3.133431 10.287292 6.727848 16 C 4.969144 6.462694 1.301349 8.865831 6.186793 17 C 6.457504 8.095997 2.300788 7.744513 7.710920 18 C 5.735011 7.614987 1.376318 6.843999 7.039725 19 C 8.877276 11.092808 6.465358 1.159305 9.986789 20 C 6.213906 8.285742 2.455675 5.377983 7.509307 21 C 7.218176 9.248118 3.729227 4.819468 8.471447 22 C 7.961590 10.073550 4.867497 3.501175 9.170399 23 C 7.824778 10.033362 5.070904 2.586476 9.005081 24 C 6.909077 9.155076 4.228731 3.501992 8.105954 25 C 6.045630 8.245075 2.849338 4.821079 7.314040 26 C 3.629051 4.166223 4.411392 11.314359 4.264321 27 C 4.008848 4.540353 5.169766 11.529896 4.474929 28 C 4.973183 4.961102 6.512330 12.854699 5.132502 29 C 5.561702 5.071178 7.179930 13.913675 5.583669 30 C 5.291014 4.729122 6.659034 13.743792 5.410202 31 C 4.375657 4.264045 5.336793 12.506171 4.771128 32 H 2.094341 2.144582 6.878294 10.883353 1.077380 33 H 3.224491 2.146678 6.089699 12.471005 3.140214 34 H 3.489374 5.407939 1.967712 8.146244 4.735041 35 H 5.065449 5.869301 3.314982 10.914990 6.008303 36 H 7.344575 8.953443 3.340411 7.705257 8.576581 37 H 7.610716 9.502816 4.075152 5.620154 8.844072 38 H 8.829044 10.891537 5.825493 3.482318 10.005563 39 H 7.090366 9.348990 4.862102 3.484376 8.221610 40 H 5.507836 7.693120 2.492084 5.632723 6.770187 41 H 3.959266 4.911740 4.922414 10.755433 4.542898 42 H 6.473375 5.757257 8.248442 14.921777 6.350087 43 H 6.046212 5.200214 7.413642 14.632956 6.069628 44 H 3.282812 3.900793 3.764352 10.636283 4.106707 45 H 2.614782 4.194881 2.694331 8.932787 3.811815 46 H 5.622776 7.071653 2.925254 9.532101 6.709864 47 H 6.653369 7.842078 3.442723 10.484616 7.719393 48 H 5.883867 6.795912 4.133250 11.228458 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549847 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055166 4.644152 4.772855 3.903954 4.683436 18 C 6.702959 4.263324 4.239469 3.656740 4.326441 19 C 10.730688 8.837610 8.883705 8.882140 9.192049 20 C 7.543891 5.242750 5.251221 4.913002 5.438443 21 C 8.528478 6.307848 6.508924 6.130996 6.725999 22 C 9.482944 7.379767 7.568378 7.321354 7.829949 23 C 9.563778 7.549659 7.587100 7.508785 7.869213 24 C 8.699995 6.689577 6.544515 6.558751 6.808105 25 C 7.654282 5.489365 5.290290 5.200562 5.507913 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015957 3.635034 2.525562 3.555351 3.568934 28 C 4.597025 4.770495 3.793368 4.696418 4.573077 29 C 4.611666 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384336 3.832071 4.406300 4.702612 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077257 2.824839 3.698133 4.708388 5.895272 34 H 4.697017 2.633763 1.919646 2.483459 3.013878 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920495 5.584613 5.822684 4.937014 5.689055 37 H 8.702524 6.485023 6.814056 6.306312 7.010533 38 H 10.308105 8.251587 8.534828 8.253752 8.806352 39 H 9.005008 7.135439 6.874203 7.026176 7.143455 40 H 7.113590 4.984522 4.556706 4.566848 4.735500 41 H 4.521911 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037964 43 H 4.440111 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211860 46 H 6.180251 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467766 7.876914 11.882614 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828406 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429120 7.715331 32 H 7.056287 8.494521 7.725638 10.095572 8.029969 33 H 5.475625 7.186638 7.019935 11.443295 8.012799 34 H 2.475532 4.219779 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924389 42 H 7.579832 9.970931 9.580761 13.925783 10.588271 43 H 6.473448 8.682425 8.600892 13.557675 9.809163 44 H 3.045360 4.662989 4.600178 9.537667 5.744828 45 H 2.630125 3.928251 3.453826 7.855839 4.313794 46 H 2.745226 4.783686 4.141559 8.473379 5.015244 47 H 2.699286 4.527000 4.395815 9.380750 5.560396 48 H 3.427759 5.713915 5.375402 10.150880 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889275 6.678351 27 C 8.708358 9.621412 9.373720 8.144678 7.051942 28 C 10.085306 11.002963 10.737487 9.490128 8.418091 29 C 10.820794 11.835273 11.697764 10.510042 9.360666 30 C 10.278920 11.387228 11.410095 10.320379 9.088976 31 C 8.922701 10.050321 10.128457 9.088308 7.828906 32 H 8.952215 9.515759 9.234407 8.341172 7.701045 33 H 8.978925 10.029567 10.217130 9.383588 8.255781 34 H 5.152274 6.030238 5.847310 4.707368 3.523086 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090348 8.710381 7.424913 6.429673 42 H 11.895428 12.901270 12.738038 11.530910 10.401179 43 H 10.988961 12.147510 12.255271 11.215593 9.954339 44 H 6.706752 7.877204 8.208337 7.448675 6.200780 45 H 5.307376 6.353993 6.568884 5.799363 4.633435 46 H 6.364364 7.339661 7.212912 6.060899 4.841223 47 H 6.750105 7.894860 8.043432 7.082315 5.781829 48 H 7.781499 8.868926 8.852982 7.736367 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146340 5.145801 5.725039 6.274623 6.269673 33 H 3.384850 4.294087 4.722428 4.435531 3.549207 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876130 4.948629 4.037523 36 H 7.235100 8.257748 9.529641 9.937892 9.111980 37 H 8.324844 9.154288 10.513500 11.134182 10.470011 38 H 10.034904 10.648233 12.030660 12.830840 12.334622 39 H 8.106715 8.179942 9.477238 10.591407 10.541749 40 H 5.850881 6.104216 7.452400 8.450275 8.274828 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612576 4.717620 5.485749 5.324489 47 H 3.996331 4.612016 5.523568 5.913406 5.448335 48 H 2.664196 3.039435 3.796022 4.215348 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728710 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378306 5.239269 0.000000 35 H 2.802890 7.007232 4.400769 3.492133 0.000000 36 H 7.762255 9.341204 8.022053 5.255957 5.199291 37 H 9.095794 9.397689 9.049963 5.699033 6.827652 38 H 10.983222 10.334302 10.833375 7.059784 8.936284 39 H 9.382274 8.349232 9.756924 4.968006 8.038921 40 H 7.071497 7.170669 7.728503 2.697848 5.585441 41 H 3.358203 5.068146 4.992443 3.153528 4.414105 42 H 3.376697 6.959455 5.209166 6.904070 5.946091 43 H 2.129267 6.949328 3.779342 6.532674 4.528910 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678893 3.707841 2.392754 3.254891 46 H 4.353082 7.437936 6.386805 2.556861 3.053972 47 H 4.501040 8.581255 6.690951 3.842507 2.509436 48 H 3.199727 7.599702 5.770401 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845903 10.140892 7.356127 5.430038 42 H 10.993073 12.212240 13.901596 11.573614 9.471826 43 H 9.607855 11.095349 13.061159 11.490799 9.186468 44 H 5.523345 6.715928 8.683768 7.987675 5.781696 45 H 4.825257 5.497354 7.203571 6.322941 4.276806 46 H 5.801263 6.804491 8.360311 6.285744 3.968445 47 H 5.430100 6.938906 8.819481 7.495957 5.128541 48 H 6.718454 8.073489 9.858034 7.989901 5.623939 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373226 6.437559 6.188004 4.651097 4.329902 47 H 4.721967 6.817007 6.074854 4.767971 4.905322 48 H 3.316999 5.104608 4.705763 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769576452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371104420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004728 0.000001689 2 9 0.000002534 0.000003761 0.000001751 3 9 -0.000002111 -0.000001684 -0.000000889 4 8 -0.000000890 -0.000001002 -0.000000477 5 7 0.000004058 -0.000001141 0.000000340 6 7 0.000003840 -0.000003113 -0.000000521 7 7 0.000006259 -0.000002536 0.000000083 8 7 -0.000001211 0.000000959 0.000000087 9 7 -0.000003304 -0.000006699 -0.000002886 10 6 0.000005299 -0.000003940 -0.000000537 11 6 0.000005512 -0.000000689 0.000000575 12 6 0.000002714 0.000000593 0.000000611 13 6 0.000000332 0.000000615 0.000000328 14 6 -0.000000932 0.000002761 0.000000885 15 6 -0.000003341 0.000002957 0.000000473 16 6 -0.000000895 0.000002691 0.000000809 17 6 -0.000000372 0.000003289 0.000001149 18 6 -0.000001058 0.000001315 0.000000293 19 6 -0.000003230 -0.000005167 -0.000002534 20 6 -0.000001510 -0.000000394 -0.000000366 21 6 -0.000000923 -0.000000299 -0.000000178 22 6 -0.000001305 -0.000001934 -0.000000920 23 6 -0.000002380 -0.000003707 -0.000001680 24 6 -0.000003096 -0.000003793 -0.000001699 25 6 -0.000002514 -0.000002184 -0.000001182 26 6 0.000000238 0.000000856 0.000000322 27 6 -0.000000912 -0.000000496 -0.000000335 28 6 -0.000000801 -0.000000392 -0.000000342 29 6 0.000000141 0.000001183 0.000000469 30 6 0.000001327 0.000002597 0.000001131 31 6 0.000001385 0.000002411 0.000001064 32 1 0.000005580 -0.000005627 -0.000001096 33 1 0.000005820 0.000000805 0.000001176 34 1 -0.000001120 -0.000000999 -0.000000538 35 1 -0.000000021 0.000004080 0.000001446 36 1 -0.000000065 0.000003895 0.000001381 37 1 -0.000000073 0.000001045 0.000000350 38 1 -0.000000948 -0.000001799 -0.000000819 39 1 -0.000003941 -0.000005118 -0.000002450 40 1 -0.000003074 -0.000002235 -0.000001294 41 1 -0.000001797 -0.000001726 -0.000000902 42 1 0.000000140 0.000001263 0.000000459 43 1 0.000002266 0.000003791 0.000001710 44 1 0.000003417 0.000001974 0.000001278 45 1 0.000002607 0.000000026 0.000000417 46 1 -0.000004177 0.000001575 -0.000000083 47 1 -0.000004128 0.000004377 0.000000883 48 1 -0.000003439 0.000003128 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -3.18D-12 DEPred=-2.19D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.60673587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 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2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.678382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902051 8.102100 6.705089 2 9 0 -1.702580 11.028454 3.033252 3 9 0 2.318855 9.176357 -0.076723 4 8 0 1.178292 8.316425 4.488251 5 7 0 1.080187 11.285418 4.982139 6 7 0 2.363755 11.070316 5.335539 7 7 0 2.163334 13.021410 4.213834 8 7 0 -0.479514 7.325986 6.511639 9 7 0 3.574649 4.013407 12.030570 10 6 0 2.969165 12.138520 4.854063 11 6 0 0.981852 12.445097 4.312186 12 6 0 0.046722 10.313294 5.239718 13 6 0 0.063703 9.133625 4.237825 14 6 0 -1.257048 8.317691 4.394705 15 6 0 -1.259666 7.087756 3.486273 16 6 0 -1.426509 7.894101 5.823193 17 6 0 -2.170203 7.374811 8.071388 18 6 0 -0.876670 7.028138 7.795307 19 6 0 2.819450 4.524310 11.314579 20 6 0 0.069481 6.386038 8.712874 21 6 0 -0.207116 6.275988 10.079609 22 6 0 0.688136 5.664696 10.935348 23 6 0 1.889296 5.153196 10.433598 24 6 0 2.179029 5.260824 9.070819 25 6 0 1.273939 5.871844 8.223244 26 6 0 0.190973 9.630619 2.810353 27 6 0 1.220326 9.175156 1.993061 28 6 0 1.315280 9.631996 0.691724 29 6 0 0.419277 10.535651 0.152270 30 6 0 -0.609694 11.000280 0.959578 31 6 0 -0.701808 10.541703 2.258267 32 1 0 4.029067 12.288422 4.976070 33 1 0 0.044306 12.819353 3.936122 34 1 0 0.998555 7.859087 5.327160 35 1 0 -2.084887 8.972545 4.124016 36 1 0 -2.727191 7.231720 8.980932 37 1 0 -1.123416 6.682047 10.483737 38 1 0 0.467985 5.586156 11.989919 39 1 0 3.106817 4.864775 8.684355 40 1 0 1.491682 5.950055 7.168657 41 1 0 1.938793 8.470476 2.379810 42 1 0 0.529078 10.867647 -0.869154 43 1 0 -1.335781 11.712341 0.596501 44 1 0 -0.907804 10.831042 5.207121 45 1 0 0.197743 9.919882 6.242131 46 1 0 -0.407901 6.452237 3.720885 47 1 0 -2.174104 6.514474 3.626849 48 1 0 -1.195142 7.385545 2.441273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846097 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648602 4.215631 4.783237 0.000000 5 N 5.381476 3.407049 5.619122 3.011390 0.000000 6 N 6.197957 4.673045 5.734255 3.115627 1.348594 7 N 7.487595 4.506766 5.763462 4.814820 2.185673 8 N 2.551168 5.225259 7.393325 2.797032 4.522072 9 N 9.328762 12.570273 13.221937 9.008056 10.429999 10 C 7.361396 5.135446 5.788779 4.236680 2.076638 11 C 6.298595 3.293740 5.633361 4.137090 1.342893 12 C 3.966353 2.905168 5.892347 2.415085 1.442020 13 C 3.993386 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789478 2.437137 3.822977 15 C 3.753278 3.991304 5.464706 2.908131 5.033180 16 C 1.731539 4.205253 7.104994 2.957265 4.300224 17 C 1.712111 6.241040 9.475701 4.993788 5.949902 18 C 2.538530 6.273900 8.763281 4.101118 5.465129 19 C 8.172121 11.460062 12.314784 7.979492 9.425361 20 C 3.975685 7.546544 9.492238 4.775279 6.240500 21 C 4.688790 8.629803 10.860192 6.111139 7.261938 22 C 6.060154 9.845229 11.672905 6.988345 8.196762 23 C 6.749431 10.108676 11.262202 6.771904 8.244829 24 C 6.283860 9.207858 9.951306 5.598044 7.363457 25 C 4.971693 7.898500 8.994504 4.464896 6.312613 26 C 5.203088 2.364142 3.615169 2.348882 2.871536 27 C 6.352059 3.613875 2.343239 2.639160 3.661617 28 C 7.502467 4.066981 1.343607 4.020337 4.603992 29 C 7.739046 3.611813 2.347022 4.929686 4.932199 30 C 6.831196 2.344210 3.602362 4.780325 4.372414 31 C 5.528739 1.356125 4.054720 3.668715 3.338877 32 H 8.279806 6.181734 6.175799 4.913414 3.114795 33 H 6.212944 2.659719 5.877748 4.676230 2.126066 34 H 4.143968 4.754265 5.716673 0.972231 3.444627 35 H 2.843830 2.358534 6.089391 3.348358 4.012910 36 H 2.442868 7.130211 10.549185 6.050914 6.849740 37 H 4.411154 8.645022 11.383942 6.626832 7.504297 38 H 6.754003 10.702890 12.724745 8.014607 9.053473 39 H 7.106634 9.646564 9.796280 5.765447 7.683638 40 H 4.914375 7.286633 7.974257 3.589219 5.780683 41 H 6.502115 4.497759 2.584041 2.246690 3.928514 42 H 8.762993 4.498326 2.586834 5.969255 5.892019 43 H 7.266490 2.557342 4.498978 5.744434 5.025235 44 H 3.697033 2.323004 6.408457 3.345425 2.051629 45 H 3.623172 3.890638 6.706703 2.570728 2.056934 46 H 4.224725 4.805288 5.410902 2.565162 5.211987 47 H 3.539212 4.577194 6.402246 3.902256 5.932042 48 H 4.648345 3.725416 4.679262 3.269533 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846379 6.685986 0.000000 9 N 9.802534 12.009883 7.607104 0.000000 10 C 1.318864 1.356005 6.148287 10.857547 0.000000 11 C 2.201574 1.318222 5.760076 11.721325 2.082555 12 C 2.439447 3.586973 3.289182 9.912140 3.467110 13 C 3.200935 4.418585 2.955143 9.963446 4.225027 14 C 4.644602 5.818652 2.463624 10.008926 5.715823 15 C 5.692956 6.888725 3.133405 10.287237 6.727859 16 C 4.969130 6.462686 1.301350 8.865828 6.186781 17 C 6.457429 8.095946 2.300788 7.744513 7.710850 18 C 5.734982 7.614978 1.376318 6.843997 7.039700 19 C 8.877318 11.092871 6.465354 1.159306 9.986836 20 C 6.213899 8.285756 2.455674 5.377982 7.509304 21 C 7.218114 9.248085 3.729224 4.819468 8.471386 22 C 7.961550 10.073539 4.867493 3.501175 9.170361 23 C 7.824808 10.033411 5.070901 2.586476 9.005114 24 C 6.909171 9.155176 4.228729 3.501990 8.106050 25 C 6.045713 8.245161 2.849337 4.821078 7.314124 26 C 3.629088 4.166226 4.411395 11.314360 4.264349 27 C 4.008893 4.540349 5.169762 11.529878 4.474963 28 C 4.973237 4.961107 6.512325 12.854677 5.132550 29 C 5.561757 5.071197 7.179927 13.913665 5.583724 30 C 5.291062 4.729147 6.659036 13.743799 5.410253 31 C 4.375696 4.264063 5.336799 12.506185 4.771167 32 H 2.094341 2.144582 6.878302 10.883397 1.077380 33 H 3.224490 2.146679 6.089725 12.471091 3.140215 34 H 3.489389 5.407937 1.967708 8.146239 4.735048 35 H 5.065456 5.869306 3.314985 10.914990 6.008312 36 H 7.344483 8.953377 3.340411 7.705259 8.576491 37 H 7.610598 9.502733 4.075148 5.620155 8.843955 38 H 8.828971 10.891498 5.825489 3.482320 10.005490 39 H 7.090518 9.349139 4.862101 3.484373 8.221767 40 H 5.507986 7.693254 2.492083 5.632722 6.770333 41 H 3.959305 4.911727 4.922405 10.755402 4.542922 42 H 6.473433 5.757279 8.248438 14.921763 6.350147 43 H 6.046258 5.200247 7.413646 14.632971 6.069681 44 H 3.282809 3.900797 3.764388 10.636352 4.106706 45 H 2.614769 4.194880 2.694365 8.932859 3.811807 46 H 5.622796 7.071654 2.925213 9.532023 6.709880 47 H 6.653381 7.842075 3.442702 10.484561 7.719402 48 H 5.883882 6.795904 4.133225 11.228394 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437204 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865802 3.896834 2.549847 1.529051 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477746 17 C 7.055129 4.644114 4.772836 3.903955 4.683455 18 C 6.702961 4.263325 4.239464 3.656737 4.326432 19 C 10.730757 8.837664 8.883714 8.882130 9.191998 20 C 7.543916 5.242774 5.251222 4.912998 5.438419 21 C 8.528466 6.307839 6.508908 6.130990 6.725988 22 C 9.482952 7.379775 7.568368 7.321347 7.829926 23 C 9.563836 7.549707 7.587108 7.508777 7.869168 24 C 8.700092 6.689658 6.544541 6.558742 6.808044 25 C 7.654368 5.489442 5.290317 5.200555 5.507857 26 C 3.286682 2.527582 1.516864 2.516092 3.004559 27 C 4.015933 3.635036 2.525563 3.555352 3.568933 28 C 4.597005 4.770498 3.793369 4.696418 4.573074 29 C 4.611656 5.105915 4.334036 5.072245 5.081576 30 C 3.982523 4.384339 3.832071 4.406297 4.702606 31 C 3.267446 3.082454 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120728 6.636844 7.565522 33 H 1.077258 2.824836 3.698107 4.708374 5.895245 34 H 4.697014 2.633774 1.919648 2.483453 3.013865 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920447 5.584566 5.822663 4.937016 5.689080 37 H 8.702467 6.484976 6.814023 6.306306 7.010540 38 H 10.308090 8.251577 8.534808 8.253745 8.806338 39 H 9.005144 7.135549 6.874245 7.026168 7.143379 40 H 7.113714 4.984634 4.556755 4.566840 4.735423 41 H 4.521882 3.892940 2.721754 3.781077 3.655997 42 H 5.435038 6.152909 5.413376 6.115614 6.037957 43 H 4.440120 5.042629 4.676277 5.094723 5.453747 44 H 2.641379 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845420 4.211856 46 H 6.180244 4.173883 2.771187 2.157545 1.088315 47 H 6.752927 4.686624 3.498718 2.163835 1.088398 48 H 5.817103 4.236182 2.805009 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716151 6.598507 5.684694 0.000000 20 C 3.586433 2.530882 1.466092 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708589 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427170 2.791507 24 C 5.520972 4.937977 3.753349 2.446845 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192116 5.723857 10.261830 6.736603 27 C 4.828743 7.189088 6.532469 10.539368 7.366106 28 C 6.072040 8.467757 7.876904 11.882594 8.742260 29 C 6.522583 8.911159 8.508710 12.903264 9.519747 30 C 5.828404 8.133699 7.910524 12.685554 9.047989 31 C 4.499299 6.780690 6.560071 11.429133 7.715335 32 H 7.056273 8.494439 7.725603 10.095608 8.029954 33 H 5.475623 7.186620 7.019949 11.443374 8.012836 34 H 2.475523 4.219755 3.209158 7.091233 3.807375 35 H 2.117477 4.259317 4.326533 9.774637 5.691129 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719396 2.721823 4.570812 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619384 2.667692 3.397125 40 H 3.755720 4.031656 2.676574 4.580872 2.144141 41 H 4.849160 7.104814 6.271745 9.807033 6.924370 42 H 7.579829 9.970923 9.580754 13.925771 10.588263 43 H 6.473445 8.682416 8.600892 13.557689 9.809168 44 H 3.045361 4.662961 4.600191 9.537733 5.744863 45 H 2.630112 3.928196 3.453824 7.855907 4.313823 46 H 2.745220 4.783693 4.141536 8.473305 5.015200 47 H 2.699295 4.527042 4.395819 9.380700 5.560379 48 H 3.427760 5.713934 5.375392 10.150822 6.475435 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054902 9.002526 7.889291 6.678368 27 C 8.708332 9.621385 9.373705 8.144678 7.051945 28 C 10.085280 11.002936 10.737469 9.490124 8.418090 29 C 10.820775 11.835255 11.697755 10.510045 9.360671 30 C 10.278910 11.387221 11.410101 10.320396 9.088992 31 C 8.922693 10.050317 10.128468 9.088332 7.828928 32 H 8.952135 9.515700 9.234429 8.341267 7.701126 33 H 8.978935 10.029596 10.217198 9.383684 8.255864 34 H 5.152244 6.030214 5.847304 4.707384 3.523105 35 H 6.801951 8.063856 8.378090 7.511905 6.140011 36 H 2.910548 4.235535 5.267110 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289006 9.090312 8.710356 7.424903 6.429668 42 H 11.895409 12.901251 12.738028 11.530910 10.401181 43 H 10.988956 12.147510 12.255283 11.215615 9.954358 44 H 6.706760 7.877229 8.208396 7.448760 6.200859 45 H 5.307364 6.354004 6.568945 5.799464 4.633532 46 H 6.364334 7.339618 7.212845 6.060814 4.841144 47 H 6.750113 7.894852 8.043390 7.082247 5.781766 48 H 7.781484 8.868898 8.852931 7.736301 6.466748 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146379 5.145852 5.725108 6.274698 6.269738 33 H 3.384804 4.294029 4.722366 4.435475 3.549163 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948626 4.037520 36 H 7.235084 8.257735 9.529631 9.937882 9.111968 37 H 8.324813 9.154251 10.513465 11.134154 10.469988 38 H 10.034882 10.648198 12.030626 12.830816 12.334609 39 H 8.106745 8.179954 9.477243 10.591420 10.541776 40 H 5.850915 6.104237 7.452414 8.450292 8.274855 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371206 2.159205 1.079841 44 H 2.897037 4.195364 5.173841 5.234493 4.261354 45 H 3.443955 4.433384 5.669108 6.124921 5.452026 46 H 3.360034 3.612588 4.717631 5.485756 5.324494 47 H 3.996325 4.612012 5.523559 5.913391 5.448318 48 H 2.664187 3.039423 3.796009 4.215336 3.950251 31 32 33 34 35 31 C 0.000000 32 H 5.728758 0.000000 33 H 2.925676 4.152312 0.000000 34 H 4.416534 5.378315 5.239258 0.000000 35 H 2.802888 7.007244 4.400761 3.492129 0.000000 36 H 7.762241 9.341101 8.022029 5.255932 5.199295 37 H 9.095771 9.397548 9.049937 5.698988 6.827655 38 H 10.983211 10.334203 10.833388 7.059751 8.936288 39 H 9.382310 8.349398 9.757048 4.968040 8.038921 40 H 7.071532 7.170820 7.728612 2.697904 5.585440 41 H 3.358203 5.068187 4.992386 3.153525 4.414105 42 H 3.376697 6.959538 5.209111 6.904069 5.946088 43 H 2.129267 6.949395 3.779310 6.532674 4.528907 44 H 2.970167 5.152672 2.544667 3.532865 2.452071 45 H 4.131226 4.678882 3.707851 2.392770 3.254882 46 H 4.353087 7.437959 6.386782 2.556847 3.053973 47 H 4.501027 8.581270 6.690926 3.842500 2.509432 48 H 3.199719 7.599721 5.770362 3.655803 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265537 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178064 8.845860 10.140847 7.356130 5.430054 42 H 10.993064 12.212212 13.901570 11.573623 9.471839 43 H 9.607844 11.095332 13.061152 11.490831 9.186497 44 H 5.523309 6.715901 8.683777 7.987783 5.781799 45 H 4.825192 5.497295 7.203560 6.323074 4.276945 46 H 5.801275 6.804479 8.360275 6.285643 3.968342 47 H 5.430152 6.938943 8.819487 7.495865 5.128446 48 H 6.718480 8.073492 9.858014 7.989818 5.623861 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373240 6.437565 6.188007 4.651100 4.329901 47 H 4.721967 6.816990 6.074834 4.767969 4.905319 48 H 3.316987 5.104596 4.705755 4.427633 4.775931 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769427359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370955286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000028 0.000027 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3487 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000004761 0.000001677 2 9 0.000002579 0.000003797 0.000001713 3 9 -0.000001800 -0.000001833 -0.000001144 4 8 -0.000000733 -0.000001323 -0.000000645 5 7 0.000004053 -0.000000626 -0.000000091 6 7 0.000003978 -0.000003115 -0.000000255 7 7 0.000006519 -0.000002512 0.000000099 8 7 -0.000001574 0.000001153 0.000000164 9 7 -0.000003573 -0.000006594 -0.000002964 10 6 0.000005247 -0.000003975 -0.000000636 11 6 0.000005215 -0.000000989 0.000000739 12 6 0.000002552 0.000000124 0.000000586 13 6 -0.000000002 0.000001089 0.000000142 14 6 -0.000000896 0.000002641 0.000000739 15 6 -0.000003315 0.000003040 0.000000756 16 6 -0.000000328 0.000002465 0.000000885 17 6 -0.000000381 0.000003170 0.000000941 18 6 -0.000000935 0.000001301 0.000000416 19 6 -0.000002427 -0.000005538 -0.000002149 20 6 -0.000001509 -0.000000405 -0.000000416 21 6 -0.000000957 -0.000000297 -0.000000364 22 6 -0.000001452 -0.000001899 -0.000000963 23 6 -0.000002756 -0.000003524 -0.000001667 24 6 -0.000003039 -0.000003756 -0.000001925 25 6 -0.000002733 -0.000002103 -0.000001170 26 6 0.000000373 0.000000955 0.000000485 27 6 -0.000000888 -0.000000593 -0.000000302 28 6 -0.000001373 -0.000000203 0.000000118 29 6 0.000000363 0.000001203 0.000000306 30 6 0.000001408 0.000002540 0.000001153 31 6 0.000001258 0.000002381 0.000001165 32 1 0.000005598 -0.000005594 -0.000001173 33 1 0.000005874 0.000000931 0.000001346 34 1 -0.000001061 -0.000000997 -0.000000540 35 1 -0.000000107 0.000004116 0.000001474 36 1 -0.000000008 0.000003898 0.000001382 37 1 -0.000000091 0.000001032 0.000000358 38 1 -0.000000943 -0.000001829 -0.000000772 39 1 -0.000003863 -0.000005102 -0.000002440 40 1 -0.000003025 -0.000002207 -0.000001272 41 1 -0.000001749 -0.000001724 -0.000000925 42 1 0.000000116 0.000001260 0.000000511 43 1 0.000002238 0.000003811 0.000001721 44 1 0.000003497 0.000002108 0.000001181 45 1 0.000002583 -0.000000010 0.000000434 46 1 -0.000004192 0.000001604 -0.000000175 47 1 -0.000004162 0.000004268 0.000000930 48 1 -0.000003462 0.000003101 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000083 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.59D-11 DEPred=-3.68D-11 R=-7.05D-01 Trust test=-7.05D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.04540824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48071 0.51929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 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0.00000 -0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02897 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.169137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102059 6.705072 2 9 0 -1.702569 11.028469 3.033271 3 9 0 2.318835 9.176361 -0.076737 4 8 0 1.178286 8.316403 4.488234 5 7 0 1.080206 11.285399 4.982138 6 7 0 2.363780 11.070279 5.335508 7 7 0 2.163354 13.021393 4.213839 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013464 12.030599 10 6 0 2.969190 12.138486 4.854036 11 6 0 0.981868 12.445089 4.312206 12 6 0 0.046739 10.313278 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259685 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170219 7.374772 8.071372 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524354 11.314601 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207138 6.275964 10.079604 22 6 0 0.688118 5.664687 10.935349 23 6 0 1.889299 5.153225 10.433612 24 6 0 2.179049 5.260876 9.070839 25 6 0 1.273956 5.871880 8.223256 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175153 1.993051 28 6 0 1.315268 9.632003 0.691718 29 6 0 0.419272 10.535672 0.152275 30 6 0 -0.609692 11.000303 0.959592 31 6 0 -0.701806 10.541715 2.258277 32 1 0 4.029096 12.288376 4.976022 33 1 0 0.044318 12.819363 3.936171 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972553 4.124021 36 1 0 -2.727212 7.231666 8.980911 37 1 0 -1.123454 6.681995 10.483723 38 1 0 0.467953 5.586129 11.989917 39 1 0 3.106854 4.864856 8.684383 40 1 0 1.491714 5.950109 7.168674 41 1 0 1.938778 8.470464 2.379792 42 1 0 0.529071 10.867675 -0.869146 43 1 0 -1.335774 11.712373 0.596524 44 1 0 -0.907784 10.831033 5.207135 45 1 0 0.197765 9.919859 6.242131 46 1 0 -0.407919 6.452239 3.720861 47 1 0 -2.174123 6.514480 3.626849 48 1 0 -1.195175 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783236 0.000000 5 N 5.381510 3.407042 5.619116 3.011395 0.000000 6 N 6.197998 4.673033 5.734226 3.115623 1.348595 7 N 7.487628 4.506756 5.763461 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797032 4.522060 9 N 9.328763 12.570255 13.221959 9.008060 10.429963 10 C 7.361435 5.135431 5.788753 4.236681 2.076638 11 C 6.298624 3.293735 5.633373 4.137102 1.342893 12 C 3.966384 2.905167 5.892345 2.415087 1.442020 13 C 3.993399 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753258 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475706 4.993799 5.949927 18 C 2.538531 6.273897 8.763288 4.101126 5.465132 19 C 8.172122 11.460046 12.314803 7.979496 9.425328 20 C 3.975685 7.546536 9.492249 4.775286 6.240489 21 C 4.688788 8.629798 10.860208 6.111154 7.261945 22 C 6.060153 9.845221 11.672923 6.988359 8.196759 23 C 6.749431 10.108662 11.262218 6.771909 8.244801 24 C 6.283862 9.207840 9.951317 5.598039 7.363410 25 C 4.971695 7.898484 8.994513 4.464889 6.312572 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831203 2.344210 3.602362 4.780324 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338870 32 H 8.279847 6.181717 6.175759 4.913412 3.114795 33 H 6.212966 2.659726 5.877782 4.676249 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050927 6.849771 37 H 4.411151 8.645024 11.383960 6.626853 7.504324 38 H 6.754000 10.702884 12.724766 8.014625 9.053479 39 H 7.106637 9.646540 9.796289 5.765433 7.683572 40 H 4.914379 7.286613 7.974260 3.589198 5.780622 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586834 5.969254 5.892009 43 H 7.266498 2.557342 4.498979 5.744434 5.025224 44 H 3.697063 2.323004 6.408457 3.345426 2.051628 45 H 3.623213 3.890638 6.706700 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211983 47 H 3.539176 4.577204 6.402253 3.902250 5.932043 48 H 4.648323 3.725418 4.679272 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857515 0.000000 11 C 2.201574 1.318223 5.760063 11.721282 2.082555 12 C 2.439447 3.586973 3.289166 9.912108 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287266 6.727853 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457467 8.095971 2.300788 7.744513 7.710885 18 C 5.734995 7.614981 1.376318 6.843998 7.039711 19 C 8.877293 11.092834 6.465356 1.159306 9.986807 20 C 6.213900 8.285746 2.455675 5.377982 7.509303 21 C 7.218139 9.248094 3.729225 4.819468 8.471410 22 C 7.961564 10.073537 4.867495 3.501175 9.170372 23 C 7.824789 10.033382 5.070903 2.586476 9.005093 24 C 6.909124 9.155126 4.228731 3.501991 8.106002 25 C 6.045673 8.245119 2.849338 4.821079 7.314083 26 C 3.629069 4.166224 4.411393 11.314360 4.264334 27 C 4.008869 4.540350 5.169764 11.529888 4.474945 28 C 4.973208 4.961103 6.512328 12.854689 5.132524 29 C 5.561728 5.071186 7.179929 13.913671 5.583695 30 C 5.291037 4.729134 6.659035 13.743795 5.410226 31 C 4.375676 4.264055 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878296 10.883370 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489380 5.407938 1.967711 8.146242 4.735043 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344530 8.953410 3.340411 7.705257 8.576536 37 H 7.610648 9.502764 4.075149 5.620155 8.844004 38 H 8.828999 10.891507 5.825490 3.482319 10.005516 39 H 7.090444 9.349067 4.862102 3.484375 8.221691 40 H 5.507916 7.693193 2.492084 5.632723 6.770265 41 H 3.959283 4.911733 4.922410 10.755419 4.542908 42 H 6.473402 5.757266 8.248440 14.921771 6.350114 43 H 6.046234 5.200230 7.413644 14.632963 6.069653 44 H 3.282811 3.900795 3.764369 10.636315 4.106706 45 H 2.614776 4.194881 2.694346 8.932820 3.811812 46 H 5.622783 7.071651 2.925236 9.532066 6.709869 47 H 6.653374 7.842078 3.442710 10.484587 7.719397 48 H 5.883876 6.795911 4.133239 11.228430 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772846 3.903955 4.683445 18 C 6.702958 4.263323 4.239467 3.656739 4.326437 19 C 10.730718 8.837634 8.883709 8.882136 9.192025 20 C 7.543901 5.242760 5.251221 4.913000 5.438432 21 C 8.528465 6.307838 6.508914 6.130993 6.725994 22 C 9.482940 7.379766 7.568371 7.321350 7.829939 23 C 9.563802 7.549680 7.587103 7.508781 7.869191 24 C 8.700043 6.689617 6.544530 6.558747 6.808075 25 C 7.654326 5.489404 5.290305 5.200559 5.507885 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770496 3.793368 4.696418 4.573078 29 C 4.611661 5.105913 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920471 5.584589 5.822674 4.937015 5.689067 37 H 8.702486 6.484992 6.814036 6.306308 7.010537 38 H 10.308088 8.251575 8.534815 8.253748 8.806347 39 H 9.005078 7.135496 6.874227 7.026173 7.143418 40 H 7.113657 4.984582 4.556734 4.566846 4.735461 41 H 4.521896 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152907 5.413376 6.115617 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261829 6.736604 27 C 4.828744 7.189094 6.532474 10.539377 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742267 29 C 6.522585 8.911164 8.508714 12.903268 9.519751 30 C 5.828406 8.133704 7.910525 12.685550 9.047989 31 C 4.499300 6.780696 6.560071 11.429126 7.715333 32 H 7.056279 8.494480 7.725619 10.095585 8.029959 33 H 5.475624 7.186628 7.019940 11.443330 8.012815 34 H 2.475528 4.219768 3.209167 7.091235 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579831 9.970928 9.580758 13.925778 10.588268 43 H 6.473447 8.682421 8.600892 13.557682 9.809165 44 H 3.045360 4.662975 4.600183 9.537697 5.744844 45 H 2.630118 3.928223 3.453823 7.855870 4.313806 46 H 2.745224 4.783692 4.141550 8.473345 5.015225 47 H 2.699288 4.527018 4.395815 9.380723 5.560385 48 H 3.427760 5.713924 5.375398 10.150854 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889285 6.678361 27 C 8.708344 9.621398 9.373714 8.144680 7.051946 28 C 10.085292 11.002949 10.737479 9.490128 8.418093 29 C 10.820783 11.835263 11.697760 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828919 32 H 8.952168 9.515722 9.234413 8.341220 7.701087 33 H 8.978923 10.029574 10.217160 9.383636 8.255824 34 H 5.152258 6.030225 5.847307 4.707378 3.523098 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090330 8.710370 7.424911 6.429674 42 H 11.895417 12.901259 12.738034 11.530912 10.401183 43 H 10.988956 12.147508 12.255277 11.215606 9.954350 44 H 6.706751 7.877212 8.208363 7.448718 6.200820 45 H 5.307364 6.353993 6.568911 5.799413 4.633484 46 H 6.364353 7.339644 7.212882 6.060859 4.841186 47 H 6.750108 7.894855 8.043409 7.082278 5.781794 48 H 7.781493 8.868915 8.852959 7.736337 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145825 5.725070 6.274658 6.269704 33 H 3.384829 4.294060 4.722399 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257742 9.529637 9.937888 9.111974 37 H 8.324825 9.154267 10.513480 11.134165 10.469996 38 H 10.034890 10.648214 12.030641 12.830826 12.334612 39 H 8.106733 8.179952 9.477245 10.591417 10.541766 40 H 5.850902 6.104231 7.452411 8.450288 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448331 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762248 9.341153 8.022040 5.255946 5.199292 37 H 9.095779 9.397609 9.049940 5.699009 6.827651 38 H 10.983213 10.334242 10.833372 7.059766 8.936284 39 H 9.382295 8.349318 9.756988 4.968025 8.038922 40 H 7.071518 7.170750 7.728562 2.697881 5.585442 41 H 3.358203 5.068164 4.992416 3.153526 4.414105 42 H 3.376697 6.959494 5.209141 6.904069 5.946091 43 H 2.129267 6.949360 3.779328 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131226 4.678888 3.707846 2.392762 3.254887 46 H 4.353083 7.437944 6.386794 2.556853 3.053972 47 H 4.501037 8.581262 6.690942 3.842502 2.509435 48 H 3.199726 7.599714 5.770386 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845880 10.140869 7.356133 5.430051 42 H 10.993069 12.212223 13.901581 11.573622 9.471837 43 H 9.607849 11.095336 13.061152 11.490818 9.186486 44 H 5.523327 6.715907 8.683766 7.987730 5.781751 45 H 4.825224 5.497316 7.203558 6.323009 4.276879 46 H 5.801271 6.804489 8.360298 6.285695 3.968394 47 H 5.430123 6.938925 8.819484 7.495907 5.128488 48 H 6.718466 8.073492 9.858026 7.989863 5.623902 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769694035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371221993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000021 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2548 485. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000004770 0.000001688 2 9 0.000002545 0.000003763 0.000001748 3 9 -0.000002049 -0.000001716 -0.000000933 4 8 -0.000000848 -0.000001094 -0.000000543 5 7 0.000004049 -0.000001025 0.000000207 6 7 0.000003921 -0.000003099 -0.000000419 7 7 0.000006316 -0.000002535 0.000000061 8 7 -0.000001342 0.000000968 0.000000232 9 7 -0.000003315 -0.000006723 -0.000002854 10 6 0.000005271 -0.000003977 -0.000000557 11 6 0.000005428 -0.000000695 0.000000628 12 6 0.000002609 0.000000467 0.000000609 13 6 0.000000275 0.000000757 0.000000330 14 6 -0.000000927 0.000002709 0.000000784 15 6 -0.000003307 0.000002954 0.000000523 16 6 -0.000000660 0.000002616 0.000000870 17 6 -0.000000281 0.000003228 0.000001106 18 6 -0.000000993 0.000001339 0.000000216 19 6 -0.000003198 -0.000005136 -0.000002599 20 6 -0.000001516 -0.000000384 -0.000000425 21 6 -0.000000911 -0.000000304 -0.000000229 22 6 -0.000001247 -0.000001968 -0.000000940 23 6 -0.000002429 -0.000003697 -0.000001612 24 6 -0.000003105 -0.000003789 -0.000001677 25 6 -0.000002595 -0.000002155 -0.000001159 26 6 0.000000239 0.000000884 0.000000376 27 6 -0.000000882 -0.000000519 -0.000000359 28 6 -0.000000952 -0.000000318 -0.000000263 29 6 0.000000193 0.000001166 0.000000458 30 6 0.000001385 0.000002563 0.000001106 31 6 0.000001347 0.000002424 0.000001088 32 1 0.000005586 -0.000005618 -0.000001115 33 1 0.000005844 0.000000811 0.000001211 34 1 -0.000001105 -0.000001000 -0.000000523 35 1 -0.000000060 0.000004115 0.000001452 36 1 -0.000000066 0.000003903 0.000001378 37 1 -0.000000090 0.000001043 0.000000356 38 1 -0.000000955 -0.000001801 -0.000000833 39 1 -0.000003936 -0.000005107 -0.000002453 40 1 -0.000003063 -0.000002229 -0.000001272 41 1 -0.000001778 -0.000001737 -0.000000900 42 1 0.000000128 0.000001259 0.000000487 43 1 0.000002255 0.000003796 0.000001715 44 1 0.000003459 0.000001995 0.000001251 45 1 0.000002602 0.000000025 0.000000420 46 1 -0.000004195 0.000001593 -0.000000100 47 1 -0.000004151 0.000004348 0.000000896 48 1 -0.000003449 0.000003131 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006723 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000036 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -4.27D-11 DEPred=-3.17D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.33864857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64859 0.35141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 0.00000 -0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 0.00000 -0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 0.00000 1.93945 A26 1.91449 0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14722 -0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 -0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.295945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102072 6.705077 2 9 0 -1.702575 11.028463 3.033264 3 9 0 2.318843 9.176363 -0.076732 4 8 0 1.178288 8.316411 4.488239 5 7 0 1.080199 11.285406 4.982139 6 7 0 2.363770 11.070292 5.335522 7 7 0 2.163348 13.021398 4.213838 8 7 0 -0.479514 7.325988 6.511639 9 7 0 3.574654 4.013444 12.030590 10 6 0 2.969181 12.138497 4.854048 11 6 0 0.981863 12.445091 4.312199 12 6 0 0.046732 10.313284 5.239720 13 6 0 0.063703 9.133619 4.237821 14 6 0 -1.257051 8.317690 4.394703 15 6 0 -1.259678 7.087758 3.486267 16 6 0 -1.426511 7.894095 5.823190 17 6 0 -2.170213 7.374784 8.071377 18 6 0 -0.876675 7.028129 7.795303 19 6 0 2.819455 4.524339 11.314594 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207128 6.275977 10.079606 22 6 0 0.688126 5.664695 10.935349 23 6 0 1.889298 5.153216 10.433607 24 6 0 2.179040 5.260854 9.070832 25 6 0 1.273949 5.871863 8.223251 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220320 9.175156 1.993055 28 6 0 1.315273 9.632002 0.691721 29 6 0 0.419274 10.535666 0.152273 30 6 0 -0.609693 11.000296 0.959587 31 6 0 -0.701808 10.541711 2.258273 32 1 0 4.029085 12.288391 4.976042 33 1 0 0.044315 12.819359 3.936153 34 1 0 0.998556 7.859077 5.327151 35 1 0 -2.084889 8.972549 4.124019 36 1 0 -2.727204 7.231683 8.980918 37 1 0 -1.123437 6.682021 10.483729 38 1 0 0.467968 5.586147 11.989919 39 1 0 3.106837 4.864821 8.684372 40 1 0 1.491700 5.950083 7.168667 41 1 0 1.938784 8.470470 2.379798 42 1 0 0.529073 10.867667 -0.869149 43 1 0 -1.335778 11.712362 0.596516 44 1 0 -0.907792 10.831037 5.207129 45 1 0 0.197755 9.919866 6.242131 46 1 0 -0.407910 6.452240 3.720867 47 1 0 -2.174114 6.514475 3.626852 48 1 0 -1.195167 7.385551 2.441267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783235 0.000000 5 N 5.381498 3.407046 5.619117 3.011393 0.000000 6 N 6.197983 4.673039 5.734237 3.115624 1.348595 7 N 7.487617 4.506762 5.763459 4.814825 2.185673 8 N 2.551168 5.225255 7.393329 2.797033 4.522063 9 N 9.328762 12.570263 13.221952 9.008060 10.429975 10 C 7.361421 5.135439 5.788762 4.236679 2.076638 11 C 6.298615 3.293739 5.633366 4.137097 1.342893 12 C 3.966373 2.905168 5.892345 2.415086 1.442020 13 C 3.993394 2.856769 4.868558 1.404578 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753264 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300227 17 C 1.712111 6.241044 9.475705 4.993796 5.949918 18 C 2.538531 6.273898 8.763286 4.101124 5.465130 19 C 8.172121 11.460052 12.314797 7.979496 9.425339 20 C 3.975685 7.546539 9.492245 4.775284 6.240492 21 C 4.688788 8.629799 10.860201 6.111149 7.261939 22 C 6.060153 9.845223 11.672916 6.988354 8.196757 23 C 6.749431 10.108668 11.262213 6.771908 8.244810 24 C 6.283861 9.207848 9.951315 5.598043 7.363429 25 C 4.971694 7.898492 8.994511 4.464894 6.312589 26 C 5.203094 2.364142 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780325 4.372408 31 C 5.528745 1.356124 4.054720 3.668715 3.338874 32 H 8.279832 6.181726 6.175773 4.913412 3.114795 33 H 6.212960 2.659726 5.877768 4.676242 2.126066 34 H 4.143977 4.754265 5.716673 0.972230 3.444623 35 H 2.843829 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130216 10.549189 6.050923 6.849760 37 H 4.411152 8.645021 11.383952 6.626844 7.504308 38 H 6.754001 10.702884 12.724757 8.014618 9.053472 39 H 7.106636 9.646552 9.796289 5.765441 7.683600 40 H 4.914378 7.286624 7.974262 3.589210 5.780649 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892013 43 H 7.266496 2.557342 4.498978 5.744434 5.025229 44 H 3.697054 2.323004 6.408456 3.345426 2.051628 45 H 3.623197 3.890638 6.706701 2.570730 2.056935 46 H 4.224719 4.805286 5.410895 2.565155 5.211983 47 H 3.539187 4.577203 6.402253 3.902251 5.932043 48 H 4.648329 3.725417 4.679273 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685978 0.000000 9 N 9.802514 12.009856 7.607105 0.000000 10 C 1.318864 1.356005 6.148280 10.857524 0.000000 11 C 2.201574 1.318223 5.760067 11.721297 2.082555 12 C 2.439447 3.586973 3.289171 9.912120 3.467110 13 C 3.200931 4.418587 2.955141 9.963444 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692951 6.888726 3.133414 10.287256 6.727855 16 C 4.969133 6.462688 1.301350 8.865829 6.186784 17 C 6.457452 8.095962 2.300788 7.744513 7.710871 18 C 5.734988 7.614979 1.376318 6.843998 7.039705 19 C 8.877300 11.092845 6.465355 1.159306 9.986815 20 C 6.213897 8.285748 2.455674 5.377982 7.509301 21 C 7.218124 9.248086 3.729224 4.819467 8.471396 22 C 7.961553 10.073533 4.867494 3.501174 9.170363 23 C 7.824793 10.033391 5.070902 2.586476 9.005098 24 C 6.909142 9.155145 4.228730 3.501990 8.106020 25 C 6.045689 8.245136 2.849338 4.821078 7.314099 26 C 3.629077 4.166225 4.411394 11.314361 4.264340 27 C 4.008878 4.540348 5.169764 11.529886 4.474951 28 C 4.973220 4.961103 6.512327 12.854686 5.132533 29 C 5.561740 5.071190 7.179929 13.913670 5.583706 30 C 5.291048 4.729140 6.659036 13.743797 5.410238 31 C 4.375685 4.264059 5.336797 12.506181 4.771156 32 H 2.094341 2.144582 6.878296 10.883377 1.077380 33 H 3.224491 2.146679 6.089717 12.471060 3.140215 34 H 3.489381 5.407935 1.967711 8.146242 4.735042 35 H 5.065455 5.869307 3.314984 10.914990 6.008310 36 H 7.344511 8.953399 3.340411 7.705257 8.576519 37 H 7.610622 9.502746 4.075148 5.620155 8.843978 38 H 8.828982 10.891497 5.825489 3.482319 10.005499 39 H 7.090474 9.349096 4.862102 3.484374 8.221721 40 H 5.507946 7.693219 2.492084 5.632723 6.770294 41 H 3.959291 4.911728 4.922409 10.755414 4.542912 42 H 6.473415 5.757270 8.248440 14.921769 6.350127 43 H 6.046245 5.200238 7.413645 14.632967 6.069666 44 H 3.282810 3.900796 3.764377 10.636330 4.106706 45 H 2.614773 4.194881 2.694352 8.932834 3.811810 46 H 5.622786 7.071649 2.925230 9.532053 6.709870 47 H 6.653376 7.842077 3.442705 10.484574 7.719399 48 H 5.883881 6.795911 4.133235 11.228419 6.764156 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055141 4.644126 4.772843 3.903955 4.683448 18 C 6.702959 4.263324 4.239466 3.656738 4.326435 19 C 10.730731 8.837645 8.883712 8.882134 9.192015 20 C 7.543906 5.242765 5.251222 4.912999 5.438427 21 C 8.528462 6.307836 6.508911 6.130991 6.725992 22 C 9.482941 7.379767 7.568370 7.321349 7.829935 23 C 9.563813 7.549690 7.587106 7.508780 7.869183 24 C 8.700062 6.689634 6.544536 6.558746 6.808063 25 C 7.654343 5.489420 5.290311 5.200558 5.507875 26 C 3.286686 2.527581 1.516864 2.516092 3.004561 27 C 4.015939 3.635034 2.525562 3.555352 3.568935 28 C 4.597009 4.770496 3.793368 4.696419 4.573078 29 C 4.611658 5.105913 4.334036 5.072247 5.081580 30 C 3.982523 4.384338 3.832071 4.406299 4.702610 31 C 3.267448 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698116 4.708381 5.895256 34 H 4.697013 2.633770 1.919648 2.483455 3.013869 35 H 4.636693 2.754299 2.157624 1.089690 2.154098 36 H 7.920463 5.584581 5.822670 4.937016 5.689072 37 H 8.702473 6.484982 6.814029 6.306306 7.010539 38 H 10.308084 8.251573 8.534811 8.253746 8.806344 39 H 9.005105 7.135519 6.874236 7.026172 7.143403 40 H 7.113682 4.984605 4.556746 4.566845 4.735446 41 H 4.521889 3.892939 2.721754 3.781078 3.655998 42 H 5.435039 6.152907 5.413376 6.115616 6.037962 43 H 4.440118 5.042628 4.676277 5.094725 5.453752 44 H 2.641376 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211856 46 H 6.180243 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817112 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937977 3.753349 2.446845 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072041 8.467760 7.876908 11.882602 8.742264 29 C 6.522585 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685552 9.047989 31 C 4.499300 6.780694 6.560072 11.429129 7.715334 32 H 7.056276 8.494464 7.725611 10.095590 8.029954 33 H 5.475625 7.186627 7.019944 11.443345 8.012823 34 H 2.475527 4.219764 3.209165 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719394 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579831 9.970926 9.580757 13.925776 10.588267 43 H 6.473447 8.682419 8.600893 13.557685 9.809166 44 H 3.045362 4.662972 4.600187 9.537711 5.744852 45 H 2.630115 3.928213 3.453823 7.855883 4.313812 46 H 2.745224 4.783695 4.141548 8.473333 5.015218 47 H 2.699289 4.527024 4.395813 9.380711 5.560380 48 H 3.427760 5.713927 5.375396 10.150844 6.475446 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015870 9.054905 9.002527 7.889289 6.678366 27 C 8.708339 9.621393 9.373711 8.144681 7.051948 28 C 10.085287 11.002944 10.737476 9.490128 8.418094 29 C 10.820779 11.835259 11.697759 10.510048 9.360673 30 C 10.278911 11.387221 11.410099 10.320394 9.088990 31 C 8.922693 10.050316 10.128465 9.088327 7.828924 32 H 8.952150 9.515708 9.234415 8.341237 7.701101 33 H 8.978925 10.029579 10.217173 9.383655 8.255841 34 H 5.152253 6.030221 5.847307 4.707382 3.523103 35 H 6.801949 8.063853 8.378089 7.511906 6.140012 36 H 2.910546 4.235533 5.267108 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289016 9.090323 8.710366 7.424910 6.429674 42 H 11.895413 12.901256 12.738032 11.530913 10.401184 43 H 10.988955 12.147508 12.255280 11.215611 9.954355 44 H 6.706753 7.877217 8.208376 7.448736 6.200837 45 H 5.307361 6.353995 6.568923 5.799434 4.633504 46 H 6.364350 7.339638 7.212871 6.060844 4.841172 47 H 6.750108 7.894851 8.043399 7.082262 5.781779 48 H 7.781491 8.868910 8.852951 7.736326 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146367 5.145835 5.725085 6.274674 6.269719 33 H 3.384819 4.294047 4.722385 4.435493 3.549178 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235090 8.257739 9.529635 9.937886 9.111972 37 H 8.324819 9.154259 10.513473 11.134159 10.469991 38 H 10.034886 10.648207 12.030634 12.830821 12.334609 39 H 8.106740 8.179956 9.477247 10.591421 10.541773 40 H 5.850911 6.104237 7.452415 8.450293 8.274852 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360028 3.612580 4.717624 5.485751 5.324490 47 H 3.996330 4.612017 5.523567 5.913403 5.448330 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728744 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378309 5.239261 0.000000 35 H 2.802890 7.007241 4.400767 3.492131 0.000000 36 H 7.762246 9.341133 8.022038 5.255942 5.199293 37 H 9.095774 9.397578 9.049934 5.699000 6.827651 38 H 10.983211 10.334219 10.833374 7.059760 8.936284 39 H 9.382303 8.349350 9.757014 4.968033 8.038923 40 H 7.071527 7.170779 7.728585 2.697893 5.585442 41 H 3.358203 5.068171 4.992403 3.153525 4.414106 42 H 3.376697 6.959511 5.209129 6.904069 5.946091 43 H 2.129267 6.949375 3.779322 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532862 2.452073 45 H 4.131226 4.678886 3.707848 2.392765 3.254884 46 H 4.353083 7.437946 6.386788 2.556851 3.053973 47 H 4.501036 8.581265 6.690939 3.842500 2.509435 48 H 3.199725 7.599720 5.770379 3.655814 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845871 10.140860 7.356135 5.430055 42 H 10.993068 12.212217 13.901576 11.573625 9.471841 43 H 9.607848 11.095332 13.061150 11.490826 9.186493 44 H 5.523322 6.715902 8.683768 7.987753 5.781773 45 H 4.825212 5.497303 7.203555 6.323037 4.276908 46 H 5.801275 6.804489 8.360293 6.285677 3.968375 47 H 5.430130 6.938930 8.819483 7.495887 5.128467 48 H 6.718470 8.073493 9.858023 7.989849 5.623889 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373232 6.437560 6.188004 4.651098 4.329900 47 H 4.721969 6.817003 6.074848 4.767972 4.905317 48 H 3.316998 5.104605 4.705760 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769221226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370749188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1099 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000004707 0.000001683 2 9 0.000002549 0.000003772 0.000001750 3 9 -0.000002027 -0.000001728 -0.000000963 4 8 -0.000000868 -0.000001071 -0.000000542 5 7 0.000004123 -0.000000989 0.000000221 6 7 0.000003861 -0.000003126 -0.000000512 7 7 0.000006340 -0.000002524 0.000000096 8 7 -0.000001284 0.000001051 0.000000100 9 7 -0.000003432 -0.000006618 -0.000002955 10 6 0.000005275 -0.000003970 -0.000000566 11 6 0.000005413 -0.000000730 0.000000683 12 6 0.000002655 0.000000484 0.000000607 13 6 0.000000243 0.000000688 0.000000264 14 6 -0.000000924 0.000002738 0.000000854 15 6 -0.000003322 0.000002982 0.000000551 16 6 -0.000000765 0.000002653 0.000000780 17 6 -0.000000389 0.000003234 0.000001076 18 6 -0.000001029 0.000001294 0.000000386 19 6 -0.000002746 -0.000005461 -0.000002176 20 6 -0.000001517 -0.000000404 -0.000000349 21 6 -0.000000967 -0.000000289 -0.000000302 22 6 -0.000001540 -0.000001852 -0.000000882 23 6 -0.000002527 -0.000003614 -0.000001759 24 6 -0.000003027 -0.000003752 -0.000001933 25 6 -0.000002624 -0.000002116 -0.000001184 26 6 0.000000301 0.000000863 0.000000358 27 6 -0.000000914 -0.000000517 -0.000000338 28 6 -0.000000951 -0.000000360 -0.000000177 29 6 0.000000196 0.000001188 0.000000426 30 6 0.000001354 0.000002597 0.000001113 31 6 0.000001341 0.000002414 0.000001109 32 1 0.000005585 -0.000005623 -0.000001129 33 1 0.000005824 0.000000829 0.000001223 34 1 -0.000001096 -0.000001006 -0.000000516 35 1 -0.000000041 0.000004096 0.000001456 36 1 -0.000000052 0.000003895 0.000001373 37 1 -0.000000066 0.000001005 0.000000350 38 1 -0.000000945 -0.000001837 -0.000000769 39 1 -0.000003883 -0.000005105 -0.000002436 40 1 -0.000003043 -0.000002215 -0.000001282 41 1 -0.000001798 -0.000001728 -0.000000917 42 1 0.000000132 0.000001270 0.000000466 43 1 0.000002265 0.000003802 0.000001718 44 1 0.000003433 0.000002003 0.000001247 45 1 0.000002597 0.000000020 0.000000442 46 1 -0.000004184 0.000001581 -0.000000105 47 1 -0.000004146 0.000004342 0.000000892 48 1 -0.000003450 0.000003128 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000031 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.23D-11 DEPred=-7.30D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.76912581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 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A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.141378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902078 8.102030 6.705061 2 9 0 -1.702562 11.028479 3.033284 3 9 0 2.318822 9.176363 -0.076747 4 8 0 1.178282 8.316387 4.488222 5 7 0 1.080221 11.285386 4.982137 6 7 0 2.363798 11.070254 5.335486 7 7 0 2.163368 13.021381 4.213841 8 7 0 -0.479515 7.325992 6.511639 9 7 0 3.574664 4.013503 12.030619 10 6 0 2.969208 12.138461 4.854016 11 6 0 0.981879 12.445084 4.312220 12 6 0 0.046751 10.313268 5.239723 13 6 0 0.063704 9.133609 4.237818 14 6 0 -1.257057 8.317692 4.394702 15 6 0 -1.259700 7.087765 3.486258 16 6 0 -1.426515 7.894088 5.823186 17 6 0 -2.170230 7.374744 8.071361 18 6 0 -0.876683 7.028115 7.795298 19 6 0 2.819464 4.524385 11.314616 20 6 0 0.069475 6.386037 8.712874 21 6 0 -0.207154 6.275945 10.079600 22 6 0 0.688104 5.664678 10.935350 23 6 0 1.889302 5.153245 10.433622 24 6 0 2.179065 5.260914 9.070853 25 6 0 1.273969 5.871908 8.223266 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220309 9.175151 1.993045 28 6 0 1.315259 9.632007 0.691715 29 6 0 0.419268 10.535685 0.152279 30 6 0 -0.609691 11.000318 0.959601 31 6 0 -0.701803 10.541724 2.258284 32 1 0 4.029116 12.288343 4.975987 33 1 0 0.044326 12.819369 3.936204 34 1 0 0.998555 7.859060 5.327139 35 1 0 -2.084890 8.972560 4.124026 36 1 0 -2.727227 7.231628 8.980896 37 1 0 -1.123483 6.681953 10.483713 38 1 0 0.467929 5.586106 11.989914 39 1 0 3.106882 4.864917 8.684404 40 1 0 1.491738 5.950151 7.168687 41 1 0 1.938768 8.470455 2.379779 42 1 0 0.529066 10.867694 -0.869141 43 1 0 -1.335769 11.712395 0.596540 44 1 0 -0.907770 10.831028 5.207145 45 1 0 0.197781 9.919844 6.242131 46 1 0 -0.407933 6.452241 3.720844 47 1 0 -2.174138 6.514485 3.626849 48 1 0 -1.195199 7.385564 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648620 4.215631 4.783234 0.000000 5 N 5.381535 3.407037 5.619111 3.011398 0.000000 6 N 6.198027 4.673024 5.734205 3.115619 1.348595 7 N 7.487652 4.506748 5.763460 4.814836 2.185673 8 N 2.551168 5.225247 7.393334 2.797032 4.522051 9 N 9.328763 12.570244 13.221973 9.008064 10.429939 10 C 7.361463 5.135421 5.788734 4.236681 2.076638 11 C 6.298645 3.293732 5.633380 4.137111 1.342892 12 C 3.966406 2.905167 5.892343 2.415088 1.442020 13 C 3.993408 2.856768 4.868557 1.404578 2.493484 14 C 2.844357 3.065991 5.789480 2.437135 3.822977 15 C 3.753243 3.991308 5.464711 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241050 9.475710 4.993807 5.949946 18 C 2.538531 6.273895 8.763293 4.101131 5.465135 19 C 8.172122 11.460035 12.314815 7.979499 9.425305 20 C 3.975686 7.546531 9.492256 4.775290 6.240483 21 C 4.688787 8.629797 10.860219 6.111165 7.261953 22 C 6.060152 9.845216 11.672936 6.988368 8.196758 23 C 6.749431 10.108652 11.262229 6.771912 8.244783 24 C 6.283863 9.207826 9.951324 5.598034 7.363377 25 C 4.971696 7.898472 8.994517 4.464883 6.312542 26 C 5.203103 2.364142 3.615168 2.348881 2.871529 27 C 6.352067 3.613875 2.343240 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020334 4.603979 29 C 7.739054 3.611814 2.347022 4.929684 4.932184 30 C 6.831209 2.344210 3.602362 4.780324 4.372397 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279877 6.181705 6.175730 4.913410 3.114795 33 H 6.212983 2.659731 5.877805 4.676262 2.126067 34 H 4.143989 4.754263 5.716675 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130225 10.549194 6.050936 6.849794 37 H 4.411149 8.645027 11.383973 6.626870 7.504348 38 H 6.753999 10.702881 12.724781 8.014638 9.053487 39 H 7.106638 9.646523 9.796294 5.765422 7.683525 40 H 4.914382 7.286598 7.974260 3.589181 5.780577 41 H 6.502122 4.497759 2.584041 2.246688 3.928511 42 H 8.763000 4.498326 2.586835 5.969253 5.892002 43 H 7.266504 2.557343 4.498979 5.744433 5.025217 44 H 3.697086 2.323004 6.408456 3.345426 2.051627 45 H 3.623241 3.890639 6.706697 2.570730 2.056937 46 H 4.224703 4.805284 5.410890 2.565149 5.211981 47 H 3.539150 4.577209 6.402258 3.902247 5.932044 48 H 4.648308 3.725419 4.679280 3.269542 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685968 0.000000 9 N 9.802487 12.009815 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857493 0.000000 11 C 2.201574 1.318223 5.760054 11.721253 2.082555 12 C 2.439448 3.586974 3.289155 9.912087 3.467110 13 C 3.200922 4.418590 2.955136 9.963437 4.225020 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692943 6.888728 3.133429 10.287287 6.727849 16 C 4.969141 6.462692 1.301349 8.865831 6.186791 17 C 6.457493 8.095990 2.300788 7.744513 7.710910 18 C 5.735005 7.614984 1.376318 6.843999 7.039720 19 C 8.877276 11.092809 6.465357 1.159305 9.986788 20 C 6.213901 8.285740 2.455675 5.377983 7.509303 21 C 7.218159 9.248103 3.729226 4.819467 8.471429 22 C 7.961575 10.073538 4.867496 3.501174 9.170383 23 C 7.824777 10.033362 5.070904 2.586476 9.005079 24 C 6.909090 9.155090 4.228732 3.501992 8.105967 25 C 6.045643 8.245088 2.849339 4.821080 7.314053 26 C 3.629056 4.166223 4.411392 11.314359 4.264324 27 C 4.008852 4.540350 5.169766 11.529895 4.474931 28 C 4.973188 4.961100 6.512330 12.854698 5.132505 29 C 5.561707 5.071179 7.179930 13.913674 5.583674 30 C 5.291020 4.729125 6.659035 13.743793 5.410208 31 C 4.375663 4.264048 5.336794 12.506173 4.771134 32 H 2.094341 2.144582 6.878292 10.883351 1.077380 33 H 3.224491 2.146678 6.089702 12.471011 3.140215 34 H 3.489373 5.407937 1.967713 8.146244 4.735039 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344563 8.953434 3.340411 7.705256 8.576568 37 H 7.610687 9.502791 4.075150 5.620154 8.844042 38 H 8.829021 10.891517 5.825491 3.482318 10.005538 39 H 7.090390 9.349014 4.862103 3.484376 8.221635 40 H 5.507864 7.693146 2.492085 5.632724 6.770214 41 H 3.959268 4.911736 4.922414 10.755431 4.542898 42 H 6.473381 5.757257 8.248442 14.921776 6.350092 43 H 6.046218 5.200218 7.413643 14.632958 6.069634 44 H 3.282812 3.900793 3.764357 10.636290 4.106706 45 H 2.614781 4.194881 2.694333 8.932793 3.811815 46 H 5.622775 7.071650 2.925253 9.532097 6.709862 47 H 6.653369 7.842079 3.442717 10.484607 7.719394 48 H 5.883872 6.795915 4.133249 11.228455 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477744 17 C 7.055160 4.644147 4.772852 3.903954 4.683438 18 C 6.702957 4.263323 4.239469 3.656740 4.326440 19 C 10.730691 8.837614 8.883706 8.882140 9.192044 20 C 7.543891 5.242751 5.251221 4.913002 5.438442 21 C 8.528467 6.307840 6.508919 6.130995 6.725999 22 C 9.482935 7.379762 7.568375 7.321353 7.829948 23 C 9.563780 7.549663 7.587100 7.508785 7.869209 24 C 8.700008 6.689589 6.544521 6.558751 6.808098 25 C 7.654295 5.489377 5.290296 5.200562 5.507906 26 C 3.286695 2.527580 1.516864 2.516092 3.004562 27 C 4.015953 3.635033 2.525562 3.555352 3.568936 28 C 4.597021 4.770494 3.793368 4.696419 4.573080 29 C 4.611663 5.105911 4.334036 5.072249 5.081584 30 C 3.982523 4.384335 3.832071 4.406300 4.702614 31 C 3.267448 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120716 6.636836 7.565506 33 H 1.077257 2.824839 3.698131 4.708388 5.895271 34 H 4.697016 2.633763 1.919647 2.483459 3.013877 35 H 4.636693 2.754301 2.157624 1.089691 2.154098 36 H 7.920488 5.584607 5.822681 4.937015 5.689058 37 H 8.702502 6.485007 6.814047 6.306309 7.010536 38 H 10.308090 8.251577 8.534821 8.253750 8.806353 39 H 9.005030 7.135457 6.874213 7.026177 7.143446 40 H 7.113614 4.984543 4.556718 4.566849 4.735489 41 H 4.521906 3.892938 2.721754 3.781077 3.655998 42 H 5.435043 6.152905 5.413376 6.115618 6.037966 43 H 4.440113 5.042625 4.676277 5.094727 5.453756 44 H 2.641371 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173878 2.771180 2.157545 1.088315 47 H 6.752938 4.686625 3.498718 2.163836 1.088398 48 H 5.817122 4.236189 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189099 6.532478 10.539383 7.366117 28 C 6.072042 8.467766 7.876913 11.882612 8.742271 29 C 6.522586 8.911167 8.508717 12.903272 9.519754 30 C 5.828407 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494510 7.725631 10.095569 8.029963 33 H 5.475626 7.186635 7.019935 11.443300 8.012801 34 H 2.475531 4.219777 3.209173 7.091237 3.807386 35 H 2.117476 4.259313 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570813 2.155593 38 H 6.851586 5.051155 4.634887 2.667020 3.396711 39 H 6.157446 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807058 6.924388 42 H 7.579833 9.970931 9.580761 13.925782 10.588271 43 H 6.473448 8.682424 8.600892 13.557677 9.809163 44 H 3.045361 4.662986 4.600179 9.537673 5.744832 45 H 2.630122 3.928243 3.453823 7.855845 4.313795 46 H 2.745227 4.783691 4.141561 8.473375 5.015243 47 H 2.699284 4.527001 4.395812 9.380741 5.560390 48 H 3.427759 5.713917 5.375402 10.150878 6.475462 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002525 7.889279 6.678356 27 C 8.708353 9.621407 9.373719 8.144681 7.051946 28 C 10.085301 11.002958 10.737485 9.490130 8.418094 29 C 10.820789 11.835269 11.697763 10.510045 9.360670 30 C 10.278916 11.387225 11.410096 10.320384 9.088981 31 C 8.922697 10.050317 10.128458 9.088314 7.828911 32 H 8.952194 9.515739 9.234403 8.341185 7.701058 33 H 8.978917 10.029561 10.217134 9.383601 8.255794 34 H 5.152269 6.030234 5.847310 4.707373 3.523091 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288053 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289035 9.090343 8.710379 7.424915 6.429676 42 H 11.895423 12.901266 12.738038 11.530913 10.401183 43 H 10.988958 12.147507 12.255273 11.215598 9.954344 44 H 6.706747 7.877202 8.208342 7.448688 6.200793 45 H 5.307367 6.353987 6.568889 5.799378 4.633450 46 H 6.364367 7.339662 7.212909 6.060892 4.841217 47 H 6.750105 7.894858 8.043424 7.082301 5.781815 48 H 7.781500 8.868926 8.852980 7.736363 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146344 5.145805 5.725044 6.274629 6.269681 33 H 3.384846 4.294081 4.722421 4.435525 3.549204 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948630 4.037524 36 H 7.235098 8.257747 9.529640 9.937892 9.111979 37 H 8.324835 9.154279 10.513492 11.134174 10.470002 38 H 10.034897 10.648225 12.030652 12.830834 12.334616 39 H 8.106723 8.179949 9.477244 10.591413 10.541757 40 H 5.850891 6.104225 7.452407 8.450283 8.274837 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360024 3.612575 4.717619 5.485748 5.324488 47 H 3.996333 4.612019 5.523572 5.913411 5.448339 48 H 2.664200 3.039440 3.796027 4.215352 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728716 0.000000 33 H 2.925713 4.152312 0.000000 34 H 4.416534 5.378305 5.239268 0.000000 35 H 2.802891 7.007234 4.400771 3.492134 0.000000 36 H 7.762254 9.341190 8.022049 5.255955 5.199291 37 H 9.095785 9.397655 9.049946 5.699024 6.827649 38 H 10.983216 10.334273 10.833364 7.059777 8.936283 39 H 9.382283 8.349259 9.756944 4.968014 8.038922 40 H 7.071507 7.170697 7.728525 2.697862 5.585443 41 H 3.358203 5.068147 4.992436 3.153527 4.414106 42 H 3.376697 6.959462 5.209160 6.904070 5.946093 43 H 2.129267 6.949336 3.779340 6.532674 4.528912 44 H 2.970168 5.152673 2.544657 3.532855 2.452073 45 H 4.131225 4.678893 3.707842 2.392756 3.254889 46 H 4.353080 7.437935 6.386802 2.556859 3.053972 47 H 4.501043 8.581256 6.690952 3.842505 2.509438 48 H 3.199729 7.599708 5.770401 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178077 8.845895 10.140884 7.356133 5.430046 42 H 10.993072 12.212232 13.901590 11.573620 9.471833 43 H 9.607854 11.095341 13.061153 11.490807 9.186477 44 H 5.523342 6.715915 8.683761 7.987693 5.781716 45 H 4.825247 5.497335 7.203560 6.322962 4.276832 46 H 5.801269 6.804496 8.360314 6.285734 3.968433 47 H 5.430103 6.938912 8.819482 7.495939 5.128521 48 H 6.718456 8.073492 9.858035 7.989895 5.623932 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373225 6.437557 6.188002 4.651096 4.329901 47 H 4.721969 6.817012 6.074858 4.767972 4.905320 48 H 3.317005 5.104612 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769717622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371245599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000018 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3210 2674. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004760 0.000001651 2 9 0.000002614 0.000003714 0.000001706 3 9 -0.000002104 -0.000001690 -0.000000891 4 8 -0.000000957 -0.000000963 -0.000000428 5 7 0.000003811 -0.000001173 0.000000351 6 7 0.000003808 -0.000003190 -0.000000537 7 7 0.000006106 -0.000002554 0.000000075 8 7 -0.000001243 0.000000913 0.000000253 9 7 -0.000003235 -0.000006731 -0.000002862 10 6 0.000005443 -0.000003817 -0.000000569 11 6 0.000005611 -0.000000699 0.000000604 12 6 0.000002689 0.000000682 0.000000615 13 6 0.000000437 0.000000697 0.000000309 14 6 -0.000000914 0.000002802 0.000000858 15 6 -0.000003330 0.000002908 0.000000378 16 6 -0.000000912 0.000002697 0.000000816 17 6 -0.000000162 0.000003243 0.000001228 18 6 -0.000001014 0.000001303 0.000000176 19 6 -0.000003304 -0.000005156 -0.000002523 20 6 -0.000001554 -0.000000344 -0.000000488 21 6 -0.000000853 -0.000000323 -0.000000191 22 6 -0.000001304 -0.000001937 -0.000000857 23 6 -0.000002432 -0.000003676 -0.000001674 24 6 -0.000003124 -0.000003764 -0.000001772 25 6 -0.000002577 -0.000002151 -0.000001170 26 6 -0.000000008 0.000000989 0.000000226 27 6 -0.000001053 -0.000000442 -0.000000160 28 6 -0.000000691 -0.000000378 -0.000000550 29 6 0.000000034 0.000001218 0.000000499 30 6 0.000001288 0.000002548 0.000001327 31 6 0.000001617 0.000002250 0.000001038 32 1 0.000005592 -0.000005641 -0.000001074 33 1 0.000005907 0.000000738 0.000001182 34 1 -0.000001109 -0.000001005 -0.000000538 35 1 -0.000000000 0.000004053 0.000001458 36 1 -0.000000109 0.000003892 0.000001395 37 1 -0.000000101 0.000001047 0.000000366 38 1 -0.000000940 -0.000001805 -0.000000854 39 1 -0.000003913 -0.000005134 -0.000002451 40 1 -0.000003073 -0.000002247 -0.000001258 41 1 -0.000001762 -0.000001768 -0.000000895 42 1 0.000000155 0.000001258 0.000000445 43 1 0.000002273 0.000003798 0.000001686 44 1 0.000003511 0.000001903 0.000001316 45 1 0.000002620 0.000000064 0.000000376 46 1 -0.000004201 0.000001585 -0.000000064 47 1 -0.000004128 0.000004396 0.000000871 48 1 -0.000003436 0.000003128 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000067 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 7.28D-12 DEPred=-1.14D-11 R=-6.37D-01 Trust test=-6.37D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.34962961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32379 0.67621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.685259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102059 6.705072 2 9 0 -1.702570 11.028468 3.033271 3 9 0 2.318836 9.176362 -0.076737 4 8 0 1.178287 8.316403 4.488234 5 7 0 1.080206 11.285399 4.982138 6 7 0 2.363779 11.070280 5.335509 7 7 0 2.163353 13.021394 4.213838 8 7 0 -0.479514 7.325990 6.511639 9 7 0 3.574657 4.013462 12.030599 10 6 0 2.969190 12.138486 4.854036 11 6 0 0.981868 12.445089 4.312206 12 6 0 0.046739 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259685 7.087761 3.486264 16 6 0 -1.426512 7.894093 5.823189 17 6 0 -2.170218 7.374772 8.071372 18 6 0 -0.876677 7.028124 7.795301 19 6 0 2.819458 4.524353 11.314601 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207137 6.275966 10.079604 22 6 0 0.688119 5.664688 10.935349 23 6 0 1.889299 5.153225 10.433612 24 6 0 2.179049 5.260874 9.070839 25 6 0 1.273956 5.871879 8.223256 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175154 1.993052 28 6 0 1.315268 9.632004 0.691719 29 6 0 0.419272 10.535672 0.152275 30 6 0 -0.609693 11.000302 0.959592 31 6 0 -0.701806 10.541715 2.258277 32 1 0 4.029095 12.288377 4.976023 33 1 0 0.044318 12.819362 3.936170 34 1 0 0.998556 7.859071 5.327148 35 1 0 -2.084889 8.972553 4.124022 36 1 0 -2.727212 7.231666 8.980911 37 1 0 -1.123452 6.681998 10.483723 38 1 0 0.467955 5.586132 11.989917 39 1 0 3.106852 4.864853 8.684383 40 1 0 1.491713 5.950106 7.168674 41 1 0 1.938779 8.470465 2.379792 42 1 0 0.529071 10.867675 -0.869146 43 1 0 -1.335775 11.712372 0.596524 44 1 0 -0.907784 10.831034 5.207134 45 1 0 0.197764 9.919860 6.242131 46 1 0 -0.407918 6.452240 3.720860 47 1 0 -2.174122 6.514479 3.626850 48 1 0 -1.195176 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783235 0.000000 5 N 5.381510 3.407043 5.619115 3.011395 0.000000 6 N 6.197997 4.673034 5.734226 3.115623 1.348595 7 N 7.487628 4.506756 5.763460 4.814829 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522060 9 N 9.328763 12.570257 13.221959 9.008061 10.429965 10 C 7.361435 5.135432 5.788753 4.236681 2.076638 11 C 6.298624 3.293736 5.633372 4.137102 1.342893 12 C 3.966384 2.905167 5.892345 2.415087 1.442020 13 C 3.993398 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753258 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300228 17 C 1.712111 6.241046 9.475706 4.993799 5.949927 18 C 2.538531 6.273897 8.763288 4.101126 5.465132 19 C 8.172122 11.460047 12.314803 7.979497 9.425329 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860207 6.111154 7.261945 22 C 6.060153 9.845221 11.672923 6.988359 8.196759 23 C 6.749431 10.108662 11.262219 6.771910 8.244802 24 C 6.283862 9.207841 9.951318 5.598040 7.363412 25 C 4.971695 7.898485 8.994513 4.464890 6.312574 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661612 28 C 7.502470 4.066980 1.343608 4.020335 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831203 2.344210 3.602362 4.780324 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338870 32 H 8.279847 6.181718 6.175759 4.913412 3.114795 33 H 6.212966 2.659726 5.877781 4.676249 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050927 6.849771 37 H 4.411151 8.645023 11.383959 6.626853 7.504323 38 H 6.754001 10.702884 12.724765 8.014625 9.053479 39 H 7.106637 9.646542 9.796290 5.765434 7.683575 40 H 4.914379 7.286615 7.974261 3.589200 5.780625 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892009 43 H 7.266498 2.557342 4.498979 5.744434 5.025225 44 H 3.697064 2.323004 6.408456 3.345426 2.051628 45 H 3.623212 3.890638 6.706700 2.570729 2.056936 46 H 4.224713 4.805285 5.410894 2.565154 5.211983 47 H 3.539175 4.577204 6.402254 3.902250 5.932043 48 H 4.648323 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802507 12.009844 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857517 0.000000 11 C 2.201574 1.318223 5.760063 11.721284 2.082555 12 C 2.439447 3.586973 3.289166 9.912110 3.467110 13 C 3.200928 4.418588 2.955139 9.963442 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715820 15 C 5.692949 6.888727 3.133419 10.287266 6.727854 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457466 8.095971 2.300788 7.744513 7.710884 18 C 5.734994 7.614981 1.376318 6.843998 7.039711 19 C 8.877294 11.092835 6.465356 1.159306 9.986808 20 C 6.213900 8.285746 2.455675 5.377983 7.509303 21 C 7.218137 9.248093 3.729225 4.819468 8.471408 22 C 7.961563 10.073537 4.867495 3.501175 9.170372 23 C 7.824790 10.033383 5.070903 2.586476 9.005094 24 C 6.909126 9.155128 4.228731 3.501991 8.106004 25 C 6.045674 8.245121 2.849338 4.821079 7.314085 26 C 3.629069 4.166224 4.411393 11.314361 4.264335 27 C 4.008869 4.540349 5.169764 11.529889 4.474945 28 C 4.973209 4.961103 6.512328 12.854690 5.132524 29 C 5.561729 5.071186 7.179929 13.913672 5.583695 30 C 5.291038 4.729135 6.659035 13.743796 5.410227 31 C 4.375677 4.264055 5.336796 12.506179 4.771148 32 H 2.094341 2.144582 6.878296 10.883371 1.077380 33 H 3.224491 2.146679 6.089712 12.471045 3.140215 34 H 3.489379 5.407937 1.967711 8.146243 4.735042 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344529 8.953410 3.340411 7.705257 8.576536 37 H 7.610645 9.502762 4.075149 5.620155 8.844002 38 H 8.828997 10.891506 5.825490 3.482319 10.005515 39 H 7.090448 9.349070 4.862102 3.484375 8.221694 40 H 5.507919 7.693195 2.492084 5.632723 6.770268 41 H 3.959284 4.911732 4.922410 10.755420 4.542908 42 H 6.473403 5.757267 8.248441 14.921772 6.350115 43 H 6.046235 5.200231 7.413644 14.632964 6.069655 44 H 3.282811 3.900795 3.764370 10.636317 4.106706 45 H 2.614776 4.194881 2.694346 8.932822 3.811812 46 H 5.622784 7.071651 2.925237 9.532067 6.709869 47 H 6.653374 7.842078 3.442710 10.484586 7.719398 48 H 5.883877 6.795911 4.133239 11.228431 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772846 3.903955 4.683445 18 C 6.702958 4.263324 4.239467 3.656739 4.326437 19 C 10.730719 8.837635 8.883710 8.882136 9.192025 20 C 7.543901 5.242760 5.251221 4.913000 5.438432 21 C 8.528464 6.307838 6.508914 6.130993 6.725995 22 C 9.482940 7.379766 7.568372 7.321350 7.829939 23 C 9.563804 7.549682 7.587104 7.508782 7.869192 24 C 8.700045 6.689619 6.544531 6.558748 6.808075 25 C 7.654327 5.489406 5.290306 5.200560 5.507885 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015944 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920471 5.584589 5.822674 4.937015 5.689067 37 H 8.702484 6.484991 6.814035 6.306307 7.010538 38 H 10.308087 8.251575 8.534815 8.253747 8.806347 39 H 9.005081 7.135498 6.874228 7.026174 7.143417 40 H 7.113660 4.984584 4.556736 4.566846 4.735461 41 H 4.521895 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211858 46 H 6.180246 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876909 11.882605 8.742267 29 C 6.522585 8.911163 8.508714 12.903269 9.519752 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429127 7.715333 32 H 7.056279 8.494480 7.725619 10.095586 8.029959 33 H 5.475624 7.186629 7.019941 11.443331 8.012815 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104821 6.271753 9.807049 6.924381 42 H 7.579831 9.970928 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557682 9.809165 44 H 3.045361 4.662976 4.600184 9.537699 5.744845 45 H 2.630118 3.928223 3.453823 7.855872 4.313807 46 H 2.745225 4.783693 4.141551 8.473346 5.015226 47 H 2.699288 4.527018 4.395814 9.380723 5.560385 48 H 3.427760 5.713924 5.375398 10.150855 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889286 6.678362 27 C 8.708344 9.621398 9.373714 8.144681 7.051947 28 C 10.085292 11.002949 10.737479 9.490129 8.418094 29 C 10.820783 11.835263 11.697760 10.510047 9.360672 30 C 10.278912 11.387223 11.410098 10.320390 9.088987 31 C 8.922694 10.050317 10.128463 9.088322 7.828919 32 H 8.952167 9.515721 9.234414 8.341222 7.701088 33 H 8.978923 10.029574 10.217161 9.383638 8.255825 34 H 5.152258 6.030225 5.847308 4.707379 3.523099 35 H 6.801948 8.063853 8.378089 7.511906 6.140011 36 H 2.910544 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090330 8.710370 7.424912 6.429674 42 H 11.895417 12.901259 12.738034 11.530913 10.401183 43 H 10.988956 12.147508 12.255277 11.215607 9.954351 44 H 6.706751 7.877213 8.208365 7.448720 6.200822 45 H 5.307364 6.353993 6.568913 5.799416 4.633486 46 H 6.364355 7.339645 7.212883 6.060860 4.841186 47 H 6.750108 7.894855 8.043408 7.082276 5.781793 48 H 7.781493 8.868915 8.852960 7.736337 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145825 5.725071 6.274659 6.269706 33 H 3.384828 4.294058 4.722397 4.435503 3.549187 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235092 8.257742 9.529637 9.937888 9.111974 37 H 8.324825 9.154266 10.513480 11.134164 10.469995 38 H 10.034890 10.648214 12.030641 12.830825 12.334612 39 H 8.106734 8.179953 9.477246 10.591418 10.541767 40 H 5.850904 6.104232 7.452412 8.450289 8.274847 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762248 9.341152 8.022041 5.255946 5.199292 37 H 9.095778 9.397606 9.049939 5.699008 6.827650 38 H 10.983213 10.334240 10.833372 7.059766 8.936284 39 H 9.382296 8.349322 9.756991 4.968027 8.038922 40 H 7.071520 7.170753 7.728565 2.697882 5.585443 41 H 3.358203 5.068164 4.992415 3.153526 4.414106 42 H 3.376697 6.959495 5.209139 6.904069 5.946091 43 H 2.129267 6.949362 3.779328 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452072 45 H 4.131225 4.678888 3.707846 2.392762 3.254886 46 H 4.353082 7.437944 6.386793 2.556854 3.053972 47 H 4.501037 8.581262 6.690942 3.842503 2.509436 48 H 3.199725 7.599715 5.770385 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845879 10.140868 7.356134 5.430052 42 H 10.993069 12.212223 13.901581 11.573623 9.471838 43 H 9.607849 11.095335 13.061151 11.490819 9.186487 44 H 5.523328 6.715907 8.683766 7.987733 5.781753 45 H 4.825224 5.497315 7.203558 6.323012 4.276883 46 H 5.801272 6.804491 8.360299 6.285695 3.968394 47 H 5.430123 6.938925 8.819484 7.495906 5.128487 48 H 6.718466 8.073492 9.858027 7.989863 5.623902 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437560 6.188004 4.651098 4.329901 47 H 4.721969 6.817004 6.074849 4.767971 4.905319 48 H 3.316999 5.104606 4.705760 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769409146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370937109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000013 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3466 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004705 0.000001707 2 9 0.000002509 0.000003791 0.000001781 3 9 -0.000002105 -0.000001696 -0.000000904 4 8 -0.000000849 -0.000001063 -0.000000526 5 7 0.000004147 -0.000001101 0.000000327 6 7 0.000003890 -0.000003098 -0.000000556 7 7 0.000006352 -0.000002509 0.000000117 8 7 -0.000001231 0.000001021 0.000000131 9 7 -0.000003366 -0.000006655 -0.000002906 10 6 0.000005228 -0.000004012 -0.000000546 11 6 0.000005431 -0.000000686 0.000000588 12 6 0.000002672 0.000000531 0.000000608 13 6 0.000000268 0.000000640 0.000000349 14 6 -0.000000908 0.000002739 0.000000841 15 6 -0.000003328 0.000002972 0.000000539 16 6 -0.000000793 0.000002649 0.000000845 17 6 -0.000000399 0.000003260 0.000001091 18 6 -0.000001042 0.000001315 0.000000286 19 6 -0.000003033 -0.000005281 -0.000002415 20 6 -0.000001502 -0.000000413 -0.000000332 21 6 -0.000000956 -0.000000300 -0.000000258 22 6 -0.000001411 -0.000001911 -0.000000921 23 6 -0.000002417 -0.000003674 -0.000001710 24 6 -0.000003069 -0.000003755 -0.000001787 25 6 -0.000002560 -0.000002153 -0.000001168 26 6 0.000000354 0.000000800 0.000000381 27 6 -0.000000843 -0.000000540 -0.000000422 28 6 -0.000000910 -0.000000368 -0.000000240 29 6 0.000000223 0.000001153 0.000000459 30 6 0.000001375 0.000002614 0.000001036 31 6 0.000001261 0.000002487 0.000001072 32 1 0.000005581 -0.000005626 -0.000001126 33 1 0.000005786 0.000000854 0.000001211 34 1 -0.000001122 -0.000000991 -0.000000534 35 1 -0.000000052 0.000004108 0.000001441 36 1 -0.000000053 0.000003886 0.000001371 37 1 -0.000000073 0.000001007 0.000000347 38 1 -0.000000955 -0.000001833 -0.000000790 39 1 -0.000003910 -0.000005088 -0.000002436 40 1 -0.000003052 -0.000002211 -0.000001282 41 1 -0.000001817 -0.000001718 -0.000000904 42 1 0.000000132 0.000001266 0.000000478 43 1 0.000002263 0.000003802 0.000001726 44 1 0.000003405 0.000002007 0.000001254 45 1 0.000002603 0.000000005 0.000000430 46 1 -0.000004177 0.000001583 -0.000000099 47 1 -0.000004141 0.000004357 0.000000896 48 1 -0.000003442 0.000003131 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -3.59D-11 DEPred=-2.69D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.78124589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68187 0.31813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 A1 1.56195 0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 -0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.623000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102051 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318831 9.176361 -0.076740 4 8 0 1.178285 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363785 11.070273 5.335501 7 7 0 2.163358 13.021390 4.213838 8 7 0 -0.479514 7.325991 6.511640 9 7 0 3.574659 4.013474 12.030605 10 6 0 2.969195 12.138479 4.854029 11 6 0 0.981872 12.445088 4.312209 12 6 0 0.046743 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259690 7.087763 3.486262 16 6 0 -1.426513 7.894092 5.823188 17 6 0 -2.170222 7.374763 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207143 6.275957 10.079603 22 6 0 0.688113 5.664682 10.935349 23 6 0 1.889300 5.153231 10.433615 24 6 0 2.179055 5.260889 9.070844 25 6 0 1.273961 5.871890 8.223259 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220314 9.175152 1.993050 28 6 0 1.315265 9.632004 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029102 12.288367 4.976011 33 1 0 0.044320 12.819364 3.936179 34 1 0 0.998555 7.859068 5.327146 35 1 0 -2.084889 8.972556 4.124024 36 1 0 -2.727216 7.231655 8.980907 37 1 0 -1.123464 6.681979 10.483720 38 1 0 0.467945 5.586119 11.989915 39 1 0 3.106864 4.864877 8.684390 40 1 0 1.491723 5.950125 7.168679 41 1 0 1.938775 8.470461 2.379788 42 1 0 0.529069 10.867679 -0.869145 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907779 10.831032 5.207138 45 1 0 0.197770 9.919856 6.242131 46 1 0 -0.407924 6.452240 3.720857 47 1 0 -2.174128 6.514483 3.626849 48 1 0 -1.195182 7.385559 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381518 3.407041 5.619115 3.011396 0.000000 6 N 6.198007 4.673030 5.734220 3.115622 1.348595 7 N 7.487636 4.506754 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522057 9 N 9.328763 12.570253 13.221963 9.008061 10.429957 10 C 7.361444 5.135428 5.788748 4.236681 2.076638 11 C 6.298631 3.293734 5.633375 4.137105 1.342893 12 C 3.966391 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753253 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949934 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314807 7.979497 9.425323 20 C 3.975685 7.546535 9.492250 4.775287 6.240488 21 C 4.688788 8.629799 10.860211 6.111158 7.261950 22 C 6.060153 9.845220 11.672927 6.988362 8.196761 23 C 6.749431 10.108659 11.262221 6.771910 8.244797 24 C 6.283862 9.207836 9.951319 5.598037 7.363400 25 C 4.971695 7.898480 8.994513 4.464887 6.312563 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603983 29 C 7.739051 3.611813 2.347022 4.929685 4.932188 30 C 6.831205 2.344210 3.602362 4.780324 4.372402 31 C 5.528750 1.356124 4.054720 3.668715 3.338868 32 H 8.279857 6.181714 6.175751 4.913412 3.114795 33 H 6.212972 2.659727 5.877788 4.676252 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130221 10.549191 6.050930 6.849779 37 H 4.411150 8.645027 11.383964 6.626859 7.504334 38 H 6.754000 10.702884 12.724771 8.014629 9.053485 39 H 7.106637 9.646534 9.796290 5.765429 7.683558 40 H 4.914380 7.286608 7.974258 3.589191 5.780607 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266500 2.557342 4.498979 5.744434 5.025222 44 H 3.697071 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890638 6.706699 2.570729 2.056936 46 H 4.224709 4.805285 5.410893 2.565153 5.211983 47 H 3.539168 4.577204 6.402253 3.902250 5.932043 48 H 4.648318 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802502 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857510 0.000000 11 C 2.201574 1.318223 5.760060 11.721275 2.082555 12 C 2.439447 3.586973 3.289163 9.912103 3.467110 13 C 3.200926 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287272 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186788 17 C 6.457475 8.095978 2.300788 7.744513 7.710893 18 C 5.734998 7.614983 1.376318 6.843998 7.039714 19 C 8.877289 11.092828 6.465356 1.159306 9.986803 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218147 9.248100 3.729225 4.819467 8.471418 22 C 7.961569 10.073540 4.867495 3.501174 9.170378 23 C 7.824787 10.033378 5.070903 2.586476 9.005090 24 C 6.909114 9.155115 4.228731 3.501991 8.105991 25 C 6.045663 8.245110 2.849338 4.821079 7.314073 26 C 3.629065 4.166224 4.411393 11.314360 4.264332 27 C 4.008864 4.540350 5.169765 11.529891 4.474941 28 C 4.973202 4.961103 6.512329 12.854692 5.132519 29 C 5.561722 5.071184 7.179929 13.913672 5.583689 30 C 5.291032 4.729132 6.659035 13.743795 5.410221 31 C 4.375672 4.264053 5.336795 12.506177 4.771144 32 H 2.094341 2.144582 6.878295 10.883366 1.077380 33 H 3.224491 2.146679 6.089709 12.471036 3.140215 34 H 3.489378 5.407937 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344540 8.953418 3.340411 7.705257 8.576547 37 H 7.610662 9.502776 4.075149 5.620154 8.844019 38 H 8.829008 10.891514 5.825491 3.482318 10.005526 39 H 7.090427 9.349051 4.862102 3.484375 8.221673 40 H 5.507899 7.693177 2.492084 5.632723 6.770248 41 H 3.959279 4.911734 4.922411 10.755422 4.542905 42 H 6.473397 5.757264 8.248441 14.921773 6.350108 43 H 6.046230 5.200227 7.413644 14.632962 6.069648 44 H 3.282811 3.900794 3.764366 10.636309 4.106706 45 H 2.614777 4.194881 2.694343 8.932813 3.811813 46 H 5.622782 7.071651 2.925241 9.532075 6.709868 47 H 6.653373 7.842078 3.442714 10.484594 7.719396 48 H 5.883874 6.795911 4.133242 11.228437 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644138 4.772848 3.903954 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730712 8.837629 8.883709 8.882137 9.192031 20 C 7.543899 5.242758 5.251221 4.913001 5.438435 21 C 8.528468 6.307841 6.508916 6.130993 6.725996 22 C 9.482941 7.379766 7.568373 7.321351 7.829942 23 C 9.563797 7.549676 7.587103 7.508782 7.869197 24 C 8.700033 6.689609 6.544527 6.558748 6.808082 25 C 7.654316 5.489396 5.290302 5.200560 5.507892 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015947 3.635034 2.525562 3.555352 3.568935 28 C 4.597016 4.770495 3.793368 4.696419 4.573078 29 C 4.611662 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633767 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920477 5.584595 5.822676 4.937015 5.689064 37 H 8.702494 6.484999 6.814040 6.306308 7.010537 38 H 10.308092 8.251578 8.534818 8.253748 8.806348 39 H 9.005063 7.135484 6.874222 7.026174 7.143427 40 H 7.113643 4.984569 4.556729 4.566847 4.735471 41 H 4.521899 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429125 7.715332 32 H 7.056281 8.494490 7.725623 10.095582 8.029961 33 H 5.475625 7.186632 7.019939 11.443322 8.012812 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473447 8.682422 8.600892 13.557681 9.809164 44 H 3.045361 4.662979 4.600183 9.537691 5.744841 45 H 2.630119 3.928230 3.453824 7.855864 4.313804 46 H 2.745225 4.783691 4.141553 8.473354 5.015230 47 H 2.699288 4.527014 4.395815 9.380729 5.560388 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889283 6.678359 27 C 8.708347 9.621401 9.373715 8.144680 7.051945 28 C 10.085295 11.002952 10.737481 9.490128 8.418093 29 C 10.820786 11.835265 11.697761 10.510045 9.360670 30 C 10.278914 11.387224 11.410097 10.320387 9.088984 31 C 8.922696 10.050318 10.128461 9.088319 7.828916 32 H 8.952178 9.515730 9.234412 8.341209 7.701077 33 H 8.978924 10.029573 10.217154 9.383626 8.255814 34 H 5.152262 6.030228 5.847308 4.707376 3.523095 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289026 9.090334 8.710373 7.424912 6.429674 42 H 11.895419 12.901262 12.738035 11.530912 10.401182 43 H 10.988958 12.147508 12.255276 11.215603 9.954348 44 H 6.706752 7.877211 8.208358 7.448709 6.200812 45 H 5.307367 6.353994 6.568906 5.799403 4.633474 46 H 6.364357 7.339649 7.212890 6.060869 4.841196 47 H 6.750108 7.894856 8.043414 7.082286 5.781802 48 H 7.781495 8.868918 8.852965 7.736345 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725063 6.274650 6.269698 33 H 3.384833 4.294065 4.722404 4.435510 3.549191 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324830 9.154271 10.513484 11.134169 10.469999 38 H 10.034893 10.648218 12.030645 12.830829 12.334615 39 H 8.106729 8.179950 9.477243 10.591415 10.541762 40 H 5.850898 6.104228 7.452409 8.450285 8.274842 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728729 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007237 4.400768 3.492132 0.000000 36 H 7.762250 9.341165 8.022044 5.255948 5.199292 37 H 9.095782 9.397626 9.049945 5.699014 6.827651 38 H 10.983215 10.334255 10.833373 7.059770 8.936284 39 H 9.382291 8.349299 9.756975 4.968021 8.038922 40 H 7.071514 7.170732 7.728550 2.697874 5.585442 41 H 3.358203 5.068160 4.992421 3.153527 4.414106 42 H 3.376697 6.959486 5.209145 6.904069 5.946091 43 H 2.129267 6.949354 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556856 3.053972 47 H 4.501037 8.581261 6.690944 3.842504 2.509436 48 H 3.199725 7.599712 5.770389 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845885 10.140874 7.356132 5.430048 42 H 10.993070 12.212227 13.901585 11.573621 9.471835 43 H 9.607851 11.095339 13.061153 11.490814 9.186482 44 H 5.523333 6.715912 8.683767 7.987719 5.781740 45 H 4.825232 5.497325 7.203561 6.322995 4.276864 46 H 5.801270 6.804491 8.360302 6.285708 3.968407 47 H 5.430117 6.938921 8.819483 7.495919 5.128500 48 H 6.718463 8.073492 9.858029 7.989873 5.623911 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188003 4.651098 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905320 48 H 3.316999 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769524093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371052057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3179 2635. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000004720 0.000001699 2 9 0.000002548 0.000003769 0.000001751 3 9 -0.000002058 -0.000001715 -0.000000934 4 8 -0.000000857 -0.000001069 -0.000000511 5 7 0.000003985 -0.000001053 0.000000286 6 7 0.000003920 -0.000003136 -0.000000493 7 7 0.000006285 -0.000002559 0.000000112 8 7 -0.000001264 0.000000992 0.000000169 9 7 -0.000003379 -0.000006656 -0.000002925 10 6 0.000005281 -0.000003916 -0.000000576 11 6 0.000005495 -0.000000703 0.000000581 12 6 0.000002660 0.000000499 0.000000600 13 6 0.000000276 0.000000727 0.000000307 14 6 -0.000000902 0.000002745 0.000000827 15 6 -0.000003332 0.000002966 0.000000526 16 6 -0.000000810 0.000002662 0.000000801 17 6 -0.000000319 0.000003250 0.000001114 18 6 -0.000001055 0.000001302 0.000000317 19 6 -0.000002909 -0.000005359 -0.000002297 20 6 -0.000001533 -0.000000386 -0.000000388 21 6 -0.000000935 -0.000000295 -0.000000262 22 6 -0.000001460 -0.000001880 -0.000000883 23 6 -0.000002504 -0.000003635 -0.000001704 24 6 -0.000003065 -0.000003756 -0.000001892 25 6 -0.000002601 -0.000002139 -0.000001187 26 6 0.000000226 0.000000892 0.000000356 27 6 -0.000000903 -0.000000526 -0.000000327 28 6 -0.000000921 -0.000000331 -0.000000306 29 6 0.000000179 0.000001182 0.000000466 30 6 0.000001362 0.000002572 0.000001149 31 6 0.000001375 0.000002401 0.000001042 32 1 0.000005582 -0.000005629 -0.000001113 33 1 0.000005838 0.000000828 0.000001227 34 1 -0.000001111 -0.000001000 -0.000000535 35 1 -0.000000042 0.000004089 0.000001452 36 1 -0.000000051 0.000003890 0.000001371 37 1 -0.000000074 0.000001026 0.000000353 38 1 -0.000000943 -0.000001823 -0.000000795 39 1 -0.000003889 -0.000005117 -0.000002442 40 1 -0.000003053 -0.000002225 -0.000001278 41 1 -0.000001786 -0.000001737 -0.000000896 42 1 0.000000138 0.000001261 0.000000476 43 1 0.000002263 0.000003798 0.000001716 44 1 0.000003449 0.000001993 0.000001263 45 1 0.000002609 0.000000017 0.000000423 46 1 -0.000004182 0.000001583 -0.000000099 47 1 -0.000004138 0.000004358 0.000000895 48 1 -0.000003440 0.000003125 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006656 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000011 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.46D-11 DEPred=-4.62D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.22227793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.522254D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902066 8.102060 6.705072 2 9 0 -1.702569 11.028469 3.033271 3 9 0 2.318836 9.176361 -0.076737 4 8 0 1.178287 8.316403 4.488234 5 7 0 1.080206 11.285400 4.982138 6 7 0 2.363780 11.070281 5.335507 7 7 0 2.163353 13.021394 4.213838 8 7 0 -0.479514 7.325990 6.511639 9 7 0 3.574657 4.013462 12.030599 10 6 0 2.969189 12.138487 4.854035 11 6 0 0.981867 12.445090 4.312206 12 6 0 0.046739 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237821 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259685 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170218 7.374772 8.071372 18 6 0 -0.876677 7.028125 7.795302 19 6 0 2.819457 4.524353 11.314601 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207138 6.275964 10.079604 22 6 0 0.688118 5.664687 10.935349 23 6 0 1.889299 5.153224 10.433612 24 6 0 2.179049 5.260875 9.070839 25 6 0 1.273956 5.871880 8.223256 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175153 1.993052 28 6 0 1.315268 9.632003 0.691718 29 6 0 0.419272 10.535671 0.152275 30 6 0 -0.609692 11.000303 0.959592 31 6 0 -0.701805 10.541715 2.258277 32 1 0 4.029095 12.288377 4.976021 33 1 0 0.044317 12.819363 3.936170 34 1 0 0.998556 7.859071 5.327148 35 1 0 -2.084889 8.972553 4.124022 36 1 0 -2.727212 7.231667 8.980911 37 1 0 -1.123454 6.681995 10.483723 38 1 0 0.467953 5.586129 11.989917 39 1 0 3.106853 4.864855 8.684383 40 1 0 1.491714 5.950109 7.168674 41 1 0 1.938779 8.470464 2.379792 42 1 0 0.529071 10.867675 -0.869146 43 1 0 -1.335774 11.712372 0.596524 44 1 0 -0.907784 10.831033 5.207135 45 1 0 0.197766 9.919860 6.242131 46 1 0 -0.407919 6.452239 3.720861 47 1 0 -2.174123 6.514481 3.626849 48 1 0 -1.195175 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783236 0.000000 5 N 5.381510 3.407042 5.619116 3.011395 0.000000 6 N 6.197998 4.673033 5.734225 3.115623 1.348595 7 N 7.487628 4.506755 5.763461 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797032 4.522060 9 N 9.328763 12.570256 13.221959 9.008061 10.429965 10 C 7.361435 5.135431 5.788753 4.236681 2.076638 11 C 6.298624 3.293734 5.633373 4.137103 1.342893 12 C 3.966384 2.905167 5.892345 2.415087 1.442020 13 C 3.993399 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753258 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475706 4.993799 5.949927 18 C 2.538531 6.273897 8.763288 4.101126 5.465133 19 C 8.172122 11.460047 12.314803 7.979497 9.425330 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860208 6.111154 7.261946 22 C 6.060153 9.845221 11.672924 6.988359 8.196760 23 C 6.749431 10.108662 11.262219 6.771909 8.244803 24 C 6.283862 9.207840 9.951317 5.598039 7.363412 25 C 4.971695 7.898484 8.994513 4.464889 6.312573 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831203 2.344210 3.602362 4.780324 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338870 32 H 8.279847 6.181717 6.175759 4.913412 3.114795 33 H 6.212965 2.659725 5.877782 4.676249 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130218 10.549191 6.050927 6.849771 37 H 4.411151 8.645024 11.383960 6.626853 7.504325 38 H 6.754000 10.702884 12.724766 8.014625 9.053480 39 H 7.106637 9.646541 9.796290 5.765433 7.683574 40 H 4.914379 7.286614 7.974260 3.589198 5.780624 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586835 5.969254 5.892009 43 H 7.266498 2.557342 4.498978 5.744434 5.025224 44 H 3.697063 2.323004 6.408457 3.345426 2.051628 45 H 3.623212 3.890638 6.706700 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211984 47 H 3.539176 4.577203 6.402253 3.902251 5.932043 48 H 4.648323 3.725418 4.679272 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685976 0.000000 9 N 9.802508 12.009845 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857518 0.000000 11 C 2.201574 1.318223 5.760063 11.721284 2.082555 12 C 2.439447 3.586973 3.289166 9.912110 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287266 6.727853 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457467 8.095971 2.300788 7.744513 7.710885 18 C 5.734996 7.614982 1.376318 6.843998 7.039712 19 C 8.877295 11.092836 6.465356 1.159306 9.986810 20 C 6.213901 8.285747 2.455675 5.377983 7.509304 21 C 7.218140 9.248095 3.729225 4.819468 8.471411 22 C 7.961565 10.073538 4.867495 3.501175 9.170374 23 C 7.824791 10.033384 5.070903 2.586476 9.005095 24 C 6.909126 9.155128 4.228731 3.501991 8.106004 25 C 6.045674 8.245121 2.849338 4.821079 7.314085 26 C 3.629069 4.166224 4.411393 11.314360 4.264334 27 C 4.008869 4.540350 5.169764 11.529889 4.474945 28 C 4.973208 4.961103 6.512328 12.854690 5.132523 29 C 5.561727 5.071186 7.179929 13.913671 5.583694 30 C 5.291037 4.729134 6.659035 13.743796 5.410226 31 C 4.375676 4.264054 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878297 10.883373 1.077380 33 H 3.224491 2.146679 6.089711 12.471045 3.140215 34 H 3.489380 5.407938 1.967711 8.146242 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008308 36 H 7.344530 8.953410 3.340411 7.705257 8.576536 37 H 7.610649 9.502765 4.075149 5.620155 8.844005 38 H 8.829000 10.891508 5.825490 3.482319 10.005518 39 H 7.090447 9.349070 4.862102 3.484375 8.221693 40 H 5.507918 7.693194 2.492084 5.632723 6.770267 41 H 3.959283 4.911733 4.922410 10.755419 4.542908 42 H 6.473402 5.757266 8.248440 14.921771 6.350114 43 H 6.046234 5.200230 7.413644 14.632964 6.069653 44 H 3.282811 3.900795 3.764369 10.636316 4.106706 45 H 2.614776 4.194881 2.694346 8.932821 3.811812 46 H 5.622784 7.071652 2.925236 9.532066 6.709870 47 H 6.653374 7.842077 3.442711 10.484588 7.719397 48 H 5.883876 6.795910 4.133239 11.228430 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772846 3.903955 4.683445 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730720 8.837635 8.883710 8.882136 9.192025 20 C 7.543902 5.242760 5.251221 4.913000 5.438432 21 C 8.528466 6.307839 6.508914 6.130993 6.725995 22 C 9.482942 7.379767 7.568372 7.321351 7.829939 23 C 9.563804 7.549681 7.587104 7.508781 7.869192 24 C 8.700045 6.689618 6.544530 6.558747 6.808075 25 C 7.654327 5.489405 5.290305 5.200559 5.507885 26 C 3.286690 2.527580 1.516864 2.516092 3.004560 27 C 4.015945 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770496 3.793368 4.696418 4.573078 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636840 7.565513 33 H 1.077257 2.824838 3.698121 4.708382 5.895260 34 H 4.697015 2.633768 1.919647 2.483456 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920470 5.584589 5.822673 4.937015 5.689068 37 H 8.702486 6.484993 6.814036 6.306308 7.010538 38 H 10.308089 8.251576 8.534815 8.253748 8.806347 39 H 9.005080 7.135497 6.874227 7.026173 7.143418 40 H 7.113658 4.984583 4.556735 4.566846 4.735461 41 H 4.521897 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152907 5.413376 6.115616 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742267 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429127 7.715333 32 H 7.056280 8.494481 7.725620 10.095588 8.029960 33 H 5.475624 7.186628 7.019940 11.443331 8.012815 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104821 6.271753 9.807049 6.924381 42 H 7.579831 9.970928 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557682 9.809165 44 H 3.045360 4.662975 4.600183 9.537698 5.744844 45 H 2.630118 3.928224 3.453824 7.855871 4.313807 46 H 2.745224 4.783692 4.141550 8.473345 5.015225 47 H 2.699289 4.527019 4.395815 9.380724 5.560386 48 H 3.427760 5.713924 5.375398 10.150854 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889285 6.678361 27 C 8.708344 9.621398 9.373714 8.144680 7.051946 28 C 10.085292 11.002949 10.737479 9.490128 8.418093 29 C 10.820783 11.835263 11.697760 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088322 7.828919 32 H 8.952170 9.515724 9.234416 8.341222 7.701089 33 H 8.978924 10.029575 10.217161 9.383637 8.255824 34 H 5.152258 6.030225 5.847308 4.707378 3.523098 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090330 8.710370 7.424911 6.429674 42 H 11.895417 12.901259 12.738034 11.530912 10.401183 43 H 10.988956 12.147508 12.255277 11.215606 9.954350 44 H 6.706751 7.877212 8.208364 7.448719 6.200821 45 H 5.307365 6.353994 6.568912 5.799415 4.633485 46 H 6.364353 7.339644 7.212882 6.060859 4.841186 47 H 6.750109 7.894856 8.043409 7.082278 5.781794 48 H 7.781493 8.868915 8.852959 7.736337 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145824 5.725070 6.274657 6.269704 33 H 3.384829 4.294060 4.722399 4.435505 3.549187 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257742 9.529637 9.937888 9.111974 37 H 8.324826 9.154267 10.513480 11.134165 10.469996 38 H 10.034891 10.648214 12.030641 12.830826 12.334613 39 H 8.106733 8.179952 9.477245 10.591417 10.541766 40 H 5.850903 6.104231 7.452411 8.450288 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612581 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913403 5.448331 48 H 2.664194 3.039433 3.796019 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378310 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762248 9.341153 8.022040 5.255946 5.199292 37 H 9.095779 9.397609 9.049940 5.699009 6.827651 38 H 10.983214 10.334244 10.833373 7.059766 8.936284 39 H 9.382295 8.349321 9.756990 4.968026 8.038922 40 H 7.071518 7.170752 7.728563 2.697881 5.585442 41 H 3.358203 5.068164 4.992416 3.153526 4.414106 42 H 3.376697 6.959493 5.209140 6.904069 5.946091 43 H 2.129267 6.949360 3.779328 6.532674 4.528909 44 H 2.970168 5.152673 2.544661 3.532859 2.452072 45 H 4.131226 4.678888 3.707846 2.392762 3.254887 46 H 4.353083 7.437945 6.386794 2.556854 3.053972 47 H 4.501036 8.581262 6.690941 3.842503 2.509435 48 H 3.199725 7.599713 5.770385 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845880 10.140869 7.356133 5.430051 42 H 10.993069 12.212223 13.901581 11.573622 9.471837 43 H 9.607849 11.095336 13.061152 11.490818 9.186486 44 H 5.523327 6.715907 8.683767 7.987731 5.781751 45 H 4.825224 5.497317 7.203559 6.323010 4.276880 46 H 5.801271 6.804489 8.360298 6.285695 3.968394 47 H 5.430124 6.938925 8.819484 7.495907 5.128489 48 H 6.718466 8.073492 9.858026 7.989862 5.623902 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329901 47 H 4.721968 6.817003 6.074848 4.767971 4.905320 48 H 3.316997 5.104606 4.705760 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769489100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371017057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2608 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004707 0.000001673 2 9 0.000002593 0.000003755 0.000001724 3 9 -0.000001985 -0.000001752 -0.000000997 4 8 -0.000000850 -0.000001114 -0.000000536 5 7 0.000003900 -0.000000908 0.000000170 6 7 0.000003949 -0.000003191 -0.000000443 7 7 0.000006252 -0.000002581 0.000000123 8 7 -0.000001299 0.000001045 0.000000137 9 7 -0.000003368 -0.000006668 -0.000002888 10 6 0.000005326 -0.000003872 -0.000000624 11 6 0.000005484 -0.000000749 0.000000654 12 6 0.000002624 0.000000435 0.000000597 13 6 0.000000229 0.000000824 0.000000239 14 6 -0.000000895 0.000002738 0.000000831 15 6 -0.000003319 0.000002973 0.000000550 16 6 -0.000000769 0.000002659 0.000000790 17 6 -0.000000323 0.000003228 0.000001078 18 6 -0.000001051 0.000001290 0.000000386 19 6 -0.000003003 -0.000005276 -0.000002444 20 6 -0.000001531 -0.000000382 -0.000000411 21 6 -0.000000909 -0.000000332 -0.000000240 22 6 -0.000001363 -0.000001939 -0.000000925 23 6 -0.000002518 -0.000003636 -0.000001644 24 6 -0.000003060 -0.000003758 -0.000001786 25 6 -0.000002595 -0.000002139 -0.000001164 26 6 0.000000188 0.000000955 0.000000338 27 6 -0.000000971 -0.000000523 -0.000000236 28 6 -0.000000973 -0.000000319 -0.000000253 29 6 0.000000166 0.000001216 0.000000428 30 6 0.000001340 0.000002559 0.000001238 31 6 0.000001435 0.000002337 0.000001075 32 1 0.000005590 -0.000005635 -0.000001124 33 1 0.000005881 0.000000823 0.000001266 34 1 -0.000001090 -0.000001002 -0.000000527 35 1 -0.000000039 0.000004079 0.000001465 36 1 -0.000000056 0.000003883 0.000001377 37 1 -0.000000097 0.000001017 0.000000351 38 1 -0.000000952 -0.000001831 -0.000000828 39 1 -0.000003896 -0.000005089 -0.000002441 40 1 -0.000003042 -0.000002209 -0.000001287 41 1 -0.000001769 -0.000001748 -0.000000909 42 1 0.000000143 0.000001262 0.000000467 43 1 0.000002269 0.000003804 0.000001708 44 1 0.000003494 0.000001996 0.000001259 45 1 0.000002606 0.000000022 0.000000422 46 1 -0.000004195 0.000001590 -0.000000114 47 1 -0.000004146 0.000004341 0.000000898 48 1 -0.000003447 0.000003118 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006668 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000036 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 Trust test= 0.00D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.99701904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 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0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.898892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902088 8.102007 6.705052 2 9 0 -1.702553 11.028490 3.033297 3 9 0 2.318806 9.176360 -0.076757 4 8 0 1.178280 8.316375 4.488213 5 7 0 1.080234 11.285375 4.982135 6 7 0 2.363816 11.070234 5.335463 7 7 0 2.163380 13.021373 4.213840 8 7 0 -0.479515 7.325997 6.511641 9 7 0 3.574668 4.013534 12.030636 10 6 0 2.969225 12.138442 4.853995 11 6 0 0.981890 12.445080 4.312230 12 6 0 0.046764 10.313260 5.239726 13 6 0 0.063705 9.133605 4.237816 14 6 0 -1.257059 8.317694 4.394702 15 6 0 -1.259713 7.087770 3.486254 16 6 0 -1.426517 7.894085 5.823185 17 6 0 -2.170240 7.374721 8.071352 18 6 0 -0.876687 7.028108 7.795295 19 6 0 2.819466 4.524410 11.314629 20 6 0 0.069472 6.386037 8.712875 21 6 0 -0.207172 6.275921 10.079596 22 6 0 0.688088 5.664662 10.935350 23 6 0 1.889303 5.153262 10.433631 24 6 0 2.179082 5.260955 9.070867 25 6 0 1.273984 5.871940 8.223276 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220301 9.175147 1.993039 28 6 0 1.315250 9.632008 0.691710 29 6 0 0.419262 10.535694 0.152282 30 6 0 -0.609691 11.000330 0.959610 31 6 0 -0.701801 10.541731 2.258291 32 1 0 4.029136 12.288317 4.975953 33 1 0 0.044334 12.819375 3.936231 34 1 0 0.998555 7.859051 5.327132 35 1 0 -2.084890 8.972567 4.124031 36 1 0 -2.727241 7.231596 8.980884 37 1 0 -1.123515 6.681903 10.483702 38 1 0 0.467900 5.586071 11.989910 39 1 0 3.106912 4.864983 8.684426 40 1 0 1.491765 5.950201 7.168701 41 1 0 1.938758 8.470445 2.379767 42 1 0 0.529058 10.867706 -0.869137 43 1 0 -1.335766 11.712413 0.596554 44 1 0 -0.907755 10.831023 5.207155 45 1 0 0.197799 9.919832 6.242131 46 1 0 -0.407947 6.452242 3.720834 47 1 0 -2.174152 6.514494 3.626848 48 1 0 -1.195216 7.385572 2.441256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846129 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648626 4.215631 4.783234 0.000000 5 N 5.381558 3.407031 5.619110 3.011401 0.000000 6 N 6.198055 4.673014 5.734188 3.115617 1.348595 7 N 7.487674 4.506739 5.763462 4.814843 2.185673 8 N 2.551168 5.225242 7.393338 2.797033 4.522045 9 N 9.328763 12.570233 13.221987 9.008066 10.429920 10 C 7.361490 5.135410 5.788721 4.236683 2.076638 11 C 6.298664 3.293726 5.633390 4.137119 1.342892 12 C 3.966427 2.905166 5.892343 2.415088 1.442021 13 C 3.993416 2.856768 4.868558 1.404578 2.493484 14 C 2.844355 3.065991 5.789479 2.437134 3.822977 15 C 3.753230 3.991309 5.464710 2.908126 5.033180 16 C 1.731540 4.205254 7.104998 2.957270 4.300235 17 C 1.712111 6.241054 9.475713 4.993815 5.949964 18 C 2.538531 6.273893 8.763297 4.101136 5.465139 19 C 8.172122 11.460025 12.314828 7.979502 9.425289 20 C 3.975686 7.546525 9.492263 4.775294 6.240480 21 C 4.688786 8.629797 10.860232 6.111178 7.261967 22 C 6.060151 9.845214 11.672950 6.988379 8.196766 23 C 6.749432 10.108643 11.262240 6.771915 8.244769 24 C 6.283864 9.207812 9.951330 5.598028 7.363345 25 C 4.971698 7.898459 8.994521 4.464876 6.312513 26 C 5.203108 2.364142 3.615168 2.348881 2.871526 27 C 6.352069 3.613875 2.343240 2.639157 3.661608 28 C 7.502474 4.066980 1.343608 4.020334 4.603977 29 C 7.739056 3.611813 2.347023 4.929684 4.932179 30 C 6.831213 2.344210 3.602363 4.780324 4.372391 31 C 5.528761 1.356124 4.054720 3.668714 3.338859 32 H 8.279906 6.181693 6.175709 4.913410 3.114795 33 H 6.212997 2.659731 5.877828 4.676273 2.126067 34 H 4.143997 4.754262 5.716676 0.972230 3.444618 35 H 2.843827 2.358538 6.089392 3.348357 4.012909 36 H 2.442867 7.130229 10.549197 6.050944 6.849817 37 H 4.411146 8.645035 11.383989 6.626888 7.504380 38 H 6.753997 10.702882 12.724798 8.014652 9.053504 39 H 7.106640 9.646503 9.796296 5.765408 7.683477 40 H 4.914385 7.286580 7.974257 3.589160 5.780529 41 H 6.502124 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.891997 43 H 7.266508 2.557343 4.498979 5.744433 5.025210 44 H 3.697105 2.323005 6.408459 3.345426 2.051627 45 H 3.623270 3.890639 6.706696 2.570729 2.056937 46 H 4.224692 4.805284 5.410887 2.565146 5.211981 47 H 3.539128 4.577212 6.402257 3.902245 5.932044 48 H 4.648295 3.725420 4.679280 3.269542 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685962 0.000000 9 N 9.802474 12.009795 7.607109 0.000000 10 C 1.318864 1.356005 6.148270 10.857480 0.000000 11 C 2.201574 1.318223 5.760046 11.721231 2.082555 12 C 2.439448 3.586974 3.289146 9.912069 3.467111 13 C 3.200917 4.418591 2.955134 9.963434 4.225017 14 C 4.644593 5.818652 2.463629 10.008939 5.715815 15 C 5.692938 6.888729 3.133437 10.287304 6.727846 16 C 4.969146 6.462695 1.301349 8.865832 6.186796 17 C 6.457520 8.096008 2.300788 7.744512 7.710936 18 C 5.735016 7.614989 1.376318 6.843999 7.039730 19 C 8.877266 11.092792 6.465358 1.159305 9.986777 20 C 6.213906 8.285738 2.455676 5.377983 7.509307 21 C 7.218186 9.248121 3.729227 4.819467 8.471456 22 C 7.961595 10.073548 4.867497 3.501174 9.170403 23 C 7.824770 10.033349 5.070905 2.586476 9.005072 24 C 6.909059 9.155056 4.228732 3.501992 8.105935 25 C 6.045614 8.245058 2.849339 4.821080 7.314024 26 C 3.629044 4.166223 4.411392 11.314359 4.264315 27 C 4.008838 4.540353 5.169767 11.529902 4.474921 28 C 4.973171 4.961100 6.512332 12.854706 5.132491 29 C 5.561690 5.071173 7.179931 13.913678 5.583656 30 C 5.291004 4.729116 6.659033 13.743791 5.410191 31 C 4.375649 4.264042 5.336791 12.506169 4.771121 32 H 2.094341 2.144582 6.878291 10.883342 1.077380 33 H 3.224491 2.146678 6.089693 12.470985 3.140214 34 H 3.489370 5.407939 1.967714 8.146246 4.735038 35 H 5.065447 5.869301 3.314982 10.914990 6.008302 36 H 7.344596 8.953457 3.340410 7.705255 8.576600 37 H 7.610735 9.502827 4.075152 5.620153 8.844091 38 H 8.829054 10.891539 5.825493 3.482318 10.005572 39 H 7.090337 9.348962 4.862103 3.484377 8.221580 40 H 5.507809 7.693097 2.492085 5.632723 6.770161 41 H 3.959257 4.911743 4.922417 10.755441 4.542892 42 H 6.473363 5.757251 8.248443 14.921781 6.350073 43 H 6.046202 5.200207 7.413641 14.632953 6.069616 44 H 3.282813 3.900792 3.764344 10.636266 4.106706 45 H 2.614784 4.194881 2.694322 8.932770 3.811817 46 H 5.622770 7.071652 2.925265 9.532121 6.709860 47 H 6.653366 7.842079 3.442726 10.484626 7.719391 48 H 5.883866 6.795916 4.133257 11.228474 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437219 1.547804 0.000000 14 C 4.696277 2.529092 1.560366 0.000000 15 C 5.865815 3.896836 2.549847 1.529051 0.000000 16 C 5.366094 2.891952 2.504110 1.499575 2.477744 17 C 7.055173 4.644161 4.772859 3.903954 4.683431 18 C 6.702958 4.263323 4.239471 3.656740 4.326443 19 C 10.730671 8.837597 8.883703 8.882142 9.192060 20 C 7.543885 5.242744 5.251221 4.913004 5.438449 21 C 8.528477 6.307847 6.508927 6.130997 6.726002 22 C 9.482938 7.379762 7.568380 7.321356 7.829955 23 C 9.563763 7.549648 7.587098 7.508787 7.869223 24 C 8.699975 6.689560 6.544511 6.558753 6.808118 25 C 7.654265 5.489350 5.290286 5.200564 5.507925 26 C 3.286700 2.527579 1.516863 2.516092 3.004562 27 C 4.015962 3.635033 2.525562 3.555352 3.568935 28 C 4.597028 4.770493 3.793368 4.696418 4.573079 29 C 4.611667 5.105910 4.334035 5.072248 5.081584 30 C 3.982523 4.384334 3.832070 4.406300 4.702615 31 C 3.267448 3.082450 2.547025 3.133513 3.707965 32 H 3.122628 4.453057 5.120713 6.636833 7.565501 33 H 1.077257 2.824839 3.698139 4.708392 5.895279 34 H 4.697017 2.633760 1.919646 2.483461 3.013881 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920505 5.584623 5.822689 4.937014 5.689049 37 H 8.702529 6.485028 6.814061 6.306312 7.010532 38 H 10.308102 8.251585 8.534830 8.253753 8.806356 39 H 9.004982 7.135418 6.874197 7.026179 7.143472 40 H 7.113568 4.984502 4.556699 4.566851 4.735516 41 H 4.521917 3.892938 2.721754 3.781077 3.655997 42 H 5.435047 6.152904 5.413375 6.115618 6.037967 43 H 4.440110 5.042624 4.676276 5.094727 5.453757 44 H 2.641369 1.086391 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180252 4.173878 2.771179 2.157545 1.088315 47 H 6.752940 4.686626 3.498718 2.163836 1.088399 48 H 5.817126 4.236190 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015633 2.496410 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937979 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192133 5.723864 10.261828 6.736606 27 C 4.828746 7.189102 6.532481 10.539389 7.366121 28 C 6.072042 8.467769 7.876916 11.882619 8.742276 29 C 6.522587 8.911170 8.508719 12.903275 9.519757 30 C 5.828407 8.133710 7.910527 12.685546 9.047988 31 C 4.499301 6.780704 6.560072 11.429118 7.715329 32 H 7.056290 8.494539 7.725645 10.095562 8.029971 33 H 5.475626 7.186642 7.019931 11.443276 8.012790 34 H 2.475535 4.219785 3.209179 7.091239 3.807390 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825103 2.719386 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755725 4.031665 2.676578 4.580872 2.144142 41 H 4.849164 7.104830 6.271763 9.807069 6.924395 42 H 7.579833 9.970933 9.580763 13.925787 10.588274 43 H 6.473448 8.682426 8.600892 13.557672 9.809161 44 H 3.045359 4.662995 4.600174 9.537651 5.744820 45 H 2.630127 3.928263 3.453825 7.855823 4.313787 46 H 2.745228 4.783686 4.141567 8.473397 5.015256 47 H 2.699282 4.526988 4.395812 9.380759 5.560397 48 H 3.427759 5.713911 5.375405 10.150895 6.475470 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015886 9.054918 9.002526 7.889273 6.678349 27 C 8.708364 9.621417 9.373725 8.144680 7.051944 28 C 10.085311 11.002969 10.737492 9.490132 8.418094 29 C 10.820797 11.835276 11.697766 10.510043 9.360667 30 C 10.278921 11.387228 11.410094 10.320377 9.088975 31 C 8.922702 10.050320 10.128455 9.088305 7.828902 32 H 8.952228 9.515767 9.234401 8.341154 7.701030 33 H 8.978919 10.029556 10.217114 9.383568 8.255764 34 H 5.152280 6.030243 5.847312 4.707367 3.523084 35 H 6.801946 8.063851 8.378087 7.511905 6.140010 36 H 2.910538 4.235527 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289048 9.090357 8.710389 7.424918 6.429677 42 H 11.895431 12.901274 12.738042 11.530912 10.401181 43 H 10.988961 12.147509 12.255269 11.215590 9.954336 44 H 6.706747 7.877196 8.208323 7.448658 6.200764 45 H 5.307375 6.353988 6.568870 5.799342 4.633416 46 H 6.364374 7.339674 7.212929 6.060919 4.841242 47 H 6.750102 7.894861 8.043439 7.082327 5.781839 48 H 7.781503 8.868934 8.852995 7.736384 6.466822 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146332 5.145790 5.725023 6.274606 6.269659 33 H 3.384860 4.294100 4.722442 4.435543 3.549218 34 H 3.181955 3.591303 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948630 4.037524 36 H 7.235103 8.257751 9.529644 9.937895 9.111982 37 H 8.324849 9.154294 10.513506 11.134187 10.470012 38 H 10.034907 10.648239 12.030666 12.830844 12.334623 39 H 8.106712 8.179943 9.477241 10.591407 10.541746 40 H 5.850877 6.104215 7.452401 8.450275 8.274825 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443952 4.433379 5.669101 6.124916 5.452022 46 H 3.360023 3.612572 4.717617 5.485747 5.324487 47 H 3.996334 4.612019 5.523572 5.913413 5.448342 48 H 2.664201 3.039441 3.796027 4.215354 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728700 0.000000 33 H 2.925724 4.152311 0.000000 34 H 4.416534 5.378303 5.239271 0.000000 35 H 2.802891 7.007231 4.400772 3.492135 0.000000 36 H 7.762258 9.341227 8.022058 5.255964 5.199289 37 H 9.095796 9.397712 9.049962 5.699042 6.827649 38 H 10.983222 10.334316 10.833367 7.059790 8.936282 39 H 9.382269 8.349201 9.756900 4.968001 8.038921 40 H 7.071492 7.170642 7.728484 2.697840 5.585443 41 H 3.358203 5.068136 4.992455 3.153529 4.414105 42 H 3.376697 6.959437 5.209178 6.904070 5.946092 43 H 2.129267 6.949314 3.779349 6.532674 4.528911 44 H 2.970169 5.152674 2.544654 3.532851 2.452074 45 H 4.131225 4.678896 3.707839 2.392750 3.254893 46 H 4.353080 7.437930 6.386810 2.556864 3.053972 47 H 4.501045 8.581252 6.690958 3.842508 2.509438 48 H 3.199730 7.599700 5.770412 3.655830 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178082 8.845912 10.140901 7.356131 5.430039 42 H 10.993075 12.212244 13.901601 11.573616 9.471827 43 H 9.607856 11.095349 13.061157 11.490794 9.186465 44 H 5.523354 6.715929 8.683761 7.987653 5.781677 45 H 4.825271 5.497361 7.203569 6.322914 4.276780 46 H 5.801262 6.804496 8.360322 6.285767 3.968468 47 H 5.430086 6.938898 8.819479 7.495973 5.128557 48 H 6.718448 8.073489 9.858040 7.989921 5.623957 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477668 7.181806 6.118636 1.767398 0.000000 46 H 3.373222 6.437557 6.188002 4.651096 4.329902 47 H 4.721968 6.817014 6.074861 4.767972 4.905322 48 H 3.317005 5.104614 4.705766 4.427637 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769616954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371144941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000018 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2836 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004708 0.000001709 2 9 0.000002457 0.000003781 0.000001821 3 9 -0.000002323 -0.000001590 -0.000000724 4 8 -0.000000940 -0.000000891 -0.000000428 5 7 0.000004159 -0.000001460 0.000000614 6 7 0.000003796 -0.000003043 -0.000000715 7 7 0.000006263 -0.000002472 0.000000064 8 7 -0.000001054 0.000000891 0.000000117 9 7 -0.000003260 -0.000006695 -0.000002916 10 6 0.000005237 -0.000004046 -0.000000448 11 6 0.000005569 -0.000000545 0.000000491 12 6 0.000002748 0.000000813 0.000000618 13 6 0.000000480 0.000000413 0.000000507 14 6 -0.000000933 0.000002783 0.000000908 15 6 -0.000003328 0.000002910 0.000000368 16 6 -0.000001087 0.000002759 0.000000841 17 6 -0.000000354 0.000003336 0.000001223 18 6 -0.000001091 0.000001317 0.000000165 19 6 -0.000003235 -0.000005235 -0.000002387 20 6 -0.000001494 -0.000000407 -0.000000324 21 6 -0.000000961 -0.000000267 -0.000000191 22 6 -0.000001455 -0.000001862 -0.000000845 23 6 -0.000002281 -0.000003730 -0.000001782 24 6 -0.000003111 -0.000003755 -0.000001842 25 6 -0.000002476 -0.000002185 -0.000001194 26 6 0.000000319 0.000000691 0.000000298 27 6 -0.000000833 -0.000000477 -0.000000493 28 6 -0.000000585 -0.000000471 -0.000000509 29 6 0.000000142 0.000001099 0.000000559 30 6 0.000001344 0.000002656 0.000000955 31 6 0.000001311 0.000002510 0.000001045 32 1 0.000005576 -0.000005634 -0.000001080 33 1 0.000005736 0.000000790 0.000001096 34 1 -0.000001156 -0.000000982 -0.000000546 35 1 -0.000000012 0.000004099 0.000001417 36 1 -0.000000090 0.000003886 0.000001381 37 1 -0.000000053 0.000001022 0.000000345 38 1 -0.000000950 -0.000001816 -0.000000781 39 1 -0.000003928 -0.000005124 -0.000002441 40 1 -0.000003087 -0.000002238 -0.000001270 41 1 -0.000001856 -0.000001706 -0.000000888 42 1 0.000000138 0.000001268 0.000000458 43 1 0.000002260 0.000003800 0.000001718 44 1 0.000003377 0.000001918 0.000001310 45 1 0.000002616 0.000000035 0.000000401 46 1 -0.000004179 0.000001576 -0.000000045 47 1 -0.000004125 0.000004422 0.000000869 48 1 -0.000003429 0.000003148 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000002405 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 0.000000075 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 4.73D-11 DEPred=-1.90D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.86228696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37635 0.62365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.100089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902074 8.102041 6.705066 2 9 0 -1.702563 11.028477 3.033281 3 9 0 2.318824 9.176358 -0.076745 4 8 0 1.178284 8.316393 4.488227 5 7 0 1.080217 11.285392 4.982136 6 7 0 2.363793 11.070264 5.335491 7 7 0 2.163364 13.021386 4.213837 8 7 0 -0.479514 7.325993 6.511641 9 7 0 3.574661 4.013487 12.030612 10 6 0 2.969203 12.138471 4.854019 11 6 0 0.981876 12.445087 4.312213 12 6 0 0.046749 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237819 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259696 7.087766 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170226 7.374754 8.071365 18 6 0 -0.876681 7.028119 7.795300 19 6 0 2.819461 4.524372 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207152 6.275943 10.079601 22 6 0 0.688105 5.664672 10.935349 23 6 0 1.889300 5.153237 10.433619 24 6 0 2.179063 5.260908 9.070850 25 6 0 1.273968 5.871907 8.223264 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220310 9.175150 1.993047 28 6 0 1.315261 9.632003 0.691715 29 6 0 0.419267 10.535677 0.152277 30 6 0 -0.609692 11.000312 0.959598 31 6 0 -0.701804 10.541721 2.258282 32 1 0 4.029111 12.288356 4.975995 33 1 0 0.044324 12.819367 3.936190 34 1 0 0.998555 7.859064 5.327143 35 1 0 -2.084889 8.972560 4.124026 36 1 0 -2.727223 7.231641 8.980902 37 1 0 -1.123480 6.681953 10.483715 38 1 0 0.467930 5.586099 11.989913 39 1 0 3.106879 4.864909 8.684400 40 1 0 1.491736 5.950151 7.168686 41 1 0 1.938770 8.470456 2.379783 42 1 0 0.529065 10.867683 -0.869144 43 1 0 -1.335771 11.712386 0.596534 44 1 0 -0.907773 10.831031 5.207143 45 1 0 0.197778 9.919851 6.242131 46 1 0 -0.407931 6.452240 3.720853 47 1 0 -2.174135 6.514488 3.626848 48 1 0 -1.195189 7.385563 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846118 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648617 4.215631 4.783235 0.000000 5 N 5.381529 3.407038 5.619114 3.011397 0.000000 6 N 6.198019 4.673026 5.734213 3.115621 1.348595 7 N 7.487646 4.506749 5.763463 4.814834 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522055 9 N 9.328763 12.570248 13.221968 9.008062 10.429950 10 C 7.361456 5.135423 5.788743 4.236682 2.076638 11 C 6.298640 3.293731 5.633379 4.137108 1.342893 12 C 3.966401 2.905166 5.892345 2.415087 1.442020 13 C 3.993405 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822977 15 C 3.753247 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993805 5.949942 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460039 12.314812 7.979498 9.425316 20 C 3.975686 7.546533 9.492253 4.775288 6.240487 21 C 4.688787 8.629800 10.860217 6.111164 7.261958 22 C 6.060152 9.845220 11.672934 6.988367 8.196766 23 C 6.749431 10.108656 11.262226 6.771911 8.244792 24 C 6.283863 9.207829 9.951320 5.598034 7.363385 25 C 4.971696 7.898474 8.994514 4.464882 6.312549 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343240 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932186 30 C 6.831207 2.344210 3.602362 4.780324 4.372399 31 C 5.528753 1.356124 4.054720 3.668714 3.338866 32 H 8.279869 6.181708 6.175742 4.913411 3.114795 33 H 6.212978 2.659726 5.877798 4.676257 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444621 35 H 2.843828 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549193 6.050933 6.849789 37 H 4.411149 8.645032 11.383972 6.626868 7.504352 38 H 6.753999 10.702886 12.724779 8.014637 9.053495 39 H 7.106638 9.646525 9.796289 5.765421 7.683535 40 H 4.914382 7.286598 7.974255 3.589180 5.780583 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892005 43 H 7.266502 2.557343 4.498979 5.744433 5.025219 44 H 3.697079 2.323005 6.408458 3.345426 2.051628 45 H 3.623234 3.890638 6.706699 2.570729 2.056936 46 H 4.224703 4.805286 5.410892 2.565153 5.211983 47 H 3.539158 4.577205 6.402252 3.902250 5.932043 48 H 4.648313 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685971 0.000000 9 N 9.802497 12.009829 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857505 0.000000 11 C 2.201574 1.318223 5.760057 11.721266 2.082555 12 C 2.439447 3.586973 3.289159 9.912096 3.467110 13 C 3.200924 4.418589 2.955137 9.963439 4.225021 14 C 4.644596 5.818652 2.463628 10.008934 5.715818 15 C 5.692945 6.888727 3.133426 10.287280 6.727851 16 C 4.969140 6.462692 1.301350 8.865831 6.186791 17 C 6.457487 8.095986 2.300788 7.744513 7.710905 18 C 5.735004 7.614985 1.376318 6.843999 7.039720 19 C 8.877286 11.092822 6.465357 1.159306 9.986799 20 C 6.213904 8.285745 2.455675 5.377983 7.509306 21 C 7.218161 9.248110 3.729226 4.819467 8.471432 22 C 7.961580 10.073547 4.867496 3.501174 9.170389 23 C 7.824785 10.033373 5.070904 2.586476 9.005088 24 C 6.909099 9.155099 4.228731 3.501991 8.105976 25 C 6.045649 8.245095 2.849338 4.821079 7.314059 26 C 3.629060 4.166224 4.411393 11.314360 4.264327 27 C 4.008858 4.540351 5.169765 11.529893 4.474937 28 C 4.973196 4.961103 6.512329 12.854695 5.132513 29 C 5.561715 5.071182 7.179929 13.913673 5.583682 30 C 5.291025 4.729128 6.659034 13.743794 5.410214 31 C 4.375667 4.264050 5.336794 12.506175 4.771138 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146678 6.089705 12.471025 3.140214 34 H 3.489377 5.407938 1.967712 8.146243 4.735042 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344555 8.953429 3.340411 7.705257 8.576561 37 H 7.610687 9.502796 4.075151 5.620154 8.844044 38 H 8.829026 10.891527 5.825492 3.482319 10.005545 39 H 7.090402 9.349025 4.862102 3.484375 8.221646 40 H 5.507871 7.693152 2.492084 5.632723 6.770221 41 H 3.959275 4.911737 4.922412 10.755427 4.542903 42 H 6.473389 5.757262 8.248441 14.921775 6.350101 43 H 6.046223 5.200222 7.413643 14.632960 6.069640 44 H 3.282812 3.900794 3.764360 10.636299 4.106706 45 H 2.614779 4.194881 2.694338 8.932804 3.811814 46 H 5.622780 7.071652 2.925246 9.532085 6.709867 47 H 6.653372 7.842077 3.442718 10.484603 7.719395 48 H 5.883871 6.795911 4.133245 11.228445 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055158 4.644144 4.772851 3.903954 4.683440 18 C 6.702960 4.263324 4.239469 3.656739 4.326439 19 C 10.730704 8.837622 8.883707 8.882138 9.192038 20 C 7.543897 5.242755 5.251221 4.913001 5.438438 21 C 8.528475 6.307846 6.508920 6.130995 6.725997 22 C 9.482945 7.379768 7.568376 7.321353 7.829944 23 C 9.563791 7.549670 7.587102 7.508784 7.869203 24 C 8.700017 6.689596 6.544522 6.558749 6.808091 25 C 7.654302 5.489383 5.290296 5.200561 5.507901 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525562 3.555352 3.568934 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565509 33 H 1.077257 2.824838 3.698127 4.708385 5.895266 34 H 4.697016 2.633765 1.919647 2.483458 3.013876 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920485 5.584603 5.822679 4.937015 5.689060 37 H 8.702510 6.485012 6.814048 6.306310 7.010535 38 H 10.308100 8.251584 8.534823 8.253750 8.806349 39 H 9.005040 7.135465 6.874214 7.026175 7.143438 40 H 7.113620 4.984548 4.556718 4.566847 4.735483 41 H 4.521904 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115616 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261829 6.736605 27 C 4.828744 7.189097 6.532477 10.539381 7.366115 28 C 6.072041 8.467764 7.876912 11.882610 8.742270 29 C 6.522585 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056283 8.494503 7.725630 10.095580 8.029965 33 H 5.475625 7.186635 7.019938 11.443313 8.012807 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924386 42 H 7.579832 9.970929 9.580760 13.925781 10.588270 43 H 6.473447 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662983 4.600181 9.537682 5.744836 45 H 2.630122 3.928240 3.453825 7.855855 4.313801 46 H 2.745225 4.783688 4.141555 8.473363 5.015235 47 H 2.699287 4.527008 4.395815 9.380738 5.560391 48 H 3.427759 5.713919 5.375400 10.150868 6.475457 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002526 7.889279 6.678355 27 C 8.708352 9.621406 9.373718 8.144679 7.051943 28 C 10.085300 11.002957 10.737483 9.490128 8.418092 29 C 10.820790 11.835269 11.697762 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320384 9.088980 31 C 8.922699 10.050320 10.128460 9.088314 7.828911 32 H 8.952196 9.515744 9.234411 8.341194 7.701064 33 H 8.978927 10.029573 10.217145 9.383610 8.255800 34 H 5.152267 6.030233 5.847309 4.707373 3.523091 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090340 8.710376 7.424912 6.429673 42 H 11.895423 12.901266 12.738037 11.530911 10.401180 43 H 10.988960 12.147510 12.255274 11.215599 9.954344 44 H 6.706753 7.877210 8.208350 7.448695 6.200798 45 H 5.307373 6.353995 6.568898 5.799387 4.633458 46 H 6.364359 7.339653 7.212898 6.060881 4.841207 47 H 6.750106 7.894858 8.043422 7.082298 5.781814 48 H 7.781496 8.868921 8.852972 7.736353 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145813 5.725055 6.274640 6.269689 33 H 3.384839 4.294073 4.722413 4.435518 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235096 8.257745 9.529639 9.937890 9.111977 37 H 8.324837 9.154279 10.513492 11.134176 10.470005 38 H 10.034899 10.648225 12.030652 12.830835 12.334619 39 H 8.106723 8.179946 9.477241 10.591411 10.541756 40 H 5.850890 6.104222 7.452404 8.450280 8.274835 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378307 5.239266 0.000000 35 H 2.802890 7.007235 4.400768 3.492133 0.000000 36 H 7.762252 9.341182 8.022049 5.255952 5.199291 37 H 9.095788 9.397655 9.049956 5.699023 6.827652 38 H 10.983219 10.334278 10.833377 7.059776 8.936284 39 H 9.382283 8.349271 9.756953 4.968014 8.038921 40 H 7.071506 7.170704 7.728529 2.697862 5.585442 41 H 3.358203 5.068155 4.992429 3.153527 4.414105 42 H 3.376697 6.959475 5.209153 6.904070 5.946091 43 H 2.129267 6.949344 3.779335 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254889 46 H 4.353082 7.437941 6.386799 2.556859 3.053972 47 H 4.501037 8.581259 6.690946 3.842506 2.509436 48 H 3.199726 7.599707 5.770392 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845893 10.140882 7.356129 5.430043 42 H 10.993071 12.212233 13.901590 11.573617 9.471830 43 H 9.607852 11.095344 13.061157 11.490807 9.186475 44 H 5.523338 6.715921 8.683769 7.987700 5.781720 45 H 4.825243 5.497340 7.203568 6.322972 4.276839 46 H 5.801266 6.804490 8.360304 6.285722 3.968423 47 H 5.430110 6.938914 8.819482 7.495935 5.128518 48 H 6.718459 8.073490 9.858030 7.989884 5.623922 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188004 4.651097 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316998 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769371410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370899375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2007 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3381 1021. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004724 0.000001712 2 9 0.000002539 0.000003774 0.000001757 3 9 -0.000002068 -0.000001710 -0.000000931 4 8 -0.000000853 -0.000001045 -0.000000510 5 7 0.000004077 -0.000001071 0.000000327 6 7 0.000003881 -0.000003128 -0.000000545 7 7 0.000006306 -0.000002541 0.000000125 8 7 -0.000001232 0.000000992 0.000000200 9 7 -0.000003380 -0.000006642 -0.000002926 10 6 0.000005253 -0.000003948 -0.000000560 11 6 0.000005487 -0.000000707 0.000000575 12 6 0.000002720 0.000000524 0.000000602 13 6 0.000000274 0.000000646 0.000000301 14 6 -0.000000902 0.000002765 0.000000823 15 6 -0.000003348 0.000002982 0.000000536 16 6 -0.000000800 0.000002630 0.000000839 17 6 -0.000000359 0.000003255 0.000001106 18 6 -0.000001011 0.000001307 0.000000245 19 6 -0.000002938 -0.000005352 -0.000002317 20 6 -0.000001537 -0.000000395 -0.000000343 21 6 -0.000000961 -0.000000283 -0.000000294 22 6 -0.000001464 -0.000001884 -0.000000897 23 6 -0.000002449 -0.000003660 -0.000001716 24 6 -0.000003062 -0.000003753 -0.000001862 25 6 -0.000002597 -0.000002134 -0.000001192 26 6 0.000000270 0.000000863 0.000000365 27 6 -0.000000876 -0.000000541 -0.000000351 28 6 -0.000000898 -0.000000362 -0.000000275 29 6 0.000000169 0.000001195 0.000000462 30 6 0.000001353 0.000002591 0.000001126 31 6 0.000001316 0.000002451 0.000001029 32 1 0.000005582 -0.000005627 -0.000001117 33 1 0.000005806 0.000000845 0.000001220 34 1 -0.000001128 -0.000001003 -0.000000531 35 1 -0.000000045 0.000004095 0.000001444 36 1 -0.000000052 0.000003889 0.000001374 37 1 -0.000000065 0.000001015 0.000000351 38 1 -0.000000950 -0.000001829 -0.000000774 39 1 -0.000003893 -0.000005107 -0.000002440 40 1 -0.000003054 -0.000002220 -0.000001273 41 1 -0.000001799 -0.000001728 -0.000000899 42 1 0.000000140 0.000001263 0.000000467 43 1 0.000002273 0.000003792 0.000001723 44 1 0.000003395 0.000002009 0.000001259 45 1 0.000002604 0.000000004 0.000000437 46 1 -0.000004166 0.000001574 -0.000000094 47 1 -0.000004135 0.000004361 0.000000894 48 1 -0.000003438 0.000003127 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -1.01D-10 DEPred=-3.10D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.21696354D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.383881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102028 6.705060 2 9 0 -1.702558 11.028482 3.033288 3 9 0 2.318817 9.176359 -0.076750 4 8 0 1.178282 8.316385 4.488222 5 7 0 1.080224 11.285384 4.982135 6 7 0 2.363803 11.070251 5.335478 7 7 0 2.163369 13.021381 4.213839 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574665 4.013508 12.030622 10 6 0 2.969212 12.138459 4.854008 11 6 0 0.981881 12.445084 4.312221 12 6 0 0.046755 10.313267 5.239724 13 6 0 0.063705 9.133608 4.237818 14 6 0 -1.257057 8.317693 4.394703 15 6 0 -1.259703 7.087767 3.486258 16 6 0 -1.426516 7.894089 5.823187 17 6 0 -2.170232 7.374741 8.071360 18 6 0 -0.876683 7.028114 7.795298 19 6 0 2.819464 4.524389 11.314618 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207161 6.275933 10.079598 22 6 0 0.688097 5.664668 10.935349 23 6 0 1.889302 5.153248 10.433624 24 6 0 2.179071 5.260928 9.070857 25 6 0 1.273975 5.871921 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220307 9.175148 1.993044 28 6 0 1.315257 9.632005 0.691713 29 6 0 0.419266 10.535684 0.152279 30 6 0 -0.609691 11.000320 0.959603 31 6 0 -0.701802 10.541725 2.258286 32 1 0 4.029121 12.288340 4.975976 33 1 0 0.044327 12.819371 3.936209 34 1 0 0.998554 7.859057 5.327138 35 1 0 -2.084889 8.972563 4.124028 36 1 0 -2.727230 7.231624 8.980895 37 1 0 -1.123495 6.681931 10.483709 38 1 0 0.467917 5.586086 11.989911 39 1 0 3.106893 4.864941 8.684411 40 1 0 1.491749 5.950173 7.168692 41 1 0 1.938765 8.470451 2.379777 42 1 0 0.529063 10.867693 -0.869141 43 1 0 -1.335768 11.712398 0.596543 44 1 0 -0.907765 10.831027 5.207149 45 1 0 0.197788 9.919842 6.242131 46 1 0 -0.407939 6.452240 3.720846 47 1 0 -2.174143 6.514491 3.626847 48 1 0 -1.195199 7.385567 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381540 3.407034 5.619112 3.011399 0.000000 6 N 6.198034 4.673020 5.734201 3.115619 1.348595 7 N 7.487656 4.506744 5.763464 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522051 9 N 9.328763 12.570241 13.221975 9.008063 10.429936 10 C 7.361470 5.135416 5.788733 4.236683 2.076638 11 C 6.298648 3.293728 5.633385 4.137114 1.342893 12 C 3.966411 2.905166 5.892344 2.415087 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437134 3.822977 15 C 3.753241 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241051 9.475710 4.993808 5.949950 18 C 2.538531 6.273894 8.763293 4.101131 5.465137 19 C 8.172122 11.460032 12.314818 7.979499 9.425304 20 C 3.975686 7.546529 9.492257 4.775290 6.240484 21 C 4.688786 8.629799 10.860223 6.111169 7.261962 22 C 6.060152 9.845217 11.672940 6.988371 8.196766 23 C 6.749431 10.108650 11.262231 6.771912 8.244782 24 C 6.283863 9.207821 9.951324 5.598030 7.363367 25 C 4.971697 7.898467 8.994516 4.464879 6.312533 26 C 5.203104 2.364142 3.615168 2.348882 2.871528 27 C 6.352067 3.613875 2.343240 2.639158 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603980 29 C 7.739054 3.611813 2.347022 4.929685 4.932183 30 C 6.831209 2.344210 3.602363 4.780324 4.372395 31 C 5.528756 1.356124 4.054720 3.668715 3.338862 32 H 8.279884 6.181700 6.175727 4.913411 3.114795 33 H 6.212984 2.659728 5.877813 4.676265 2.126067 34 H 4.143990 4.754262 5.716676 0.972230 3.444621 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549194 6.050937 6.849800 37 H 4.411148 8.645033 11.383979 6.626876 7.504364 38 H 6.753998 10.702885 12.724787 8.014643 9.053499 39 H 7.106639 9.646515 9.796291 5.765415 7.683509 40 H 4.914383 7.286590 7.974255 3.589170 5.780559 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892001 43 H 7.266505 2.557343 4.498979 5.744433 5.025214 44 H 3.697089 2.323005 6.408459 3.345426 2.051627 45 H 3.623249 3.890639 6.706697 2.570728 2.056937 46 H 4.224698 4.805286 5.410892 2.565151 5.211983 47 H 3.539147 4.577207 6.402254 3.902248 5.932043 48 H 4.648307 3.725419 4.679275 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685968 0.000000 9 N 9.802487 12.009814 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857494 0.000000 11 C 2.201574 1.318223 5.760053 11.721250 2.082555 12 C 2.439447 3.586974 3.289154 9.912083 3.467110 13 C 3.200921 4.418591 2.955136 9.963436 4.225019 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692942 6.888728 3.133430 10.287290 6.727849 16 C 4.969143 6.462693 1.301349 8.865831 6.186793 17 C 6.457501 8.095994 2.300788 7.744513 7.710917 18 C 5.735010 7.614986 1.376318 6.843999 7.039724 19 C 8.877277 11.092809 6.465357 1.159306 9.986790 20 C 6.213905 8.285742 2.455675 5.377983 7.509307 21 C 7.218173 9.248114 3.729226 4.819467 8.471443 22 C 7.961587 10.073547 4.867496 3.501174 9.170396 23 C 7.824779 10.033362 5.070904 2.586476 9.005081 24 C 6.909082 9.155081 4.228731 3.501991 8.105959 25 C 6.045634 8.245079 2.849338 4.821079 7.314044 26 C 3.629052 4.166224 4.411392 11.314358 4.264321 27 C 4.008848 4.540353 5.169766 11.529896 4.474930 28 C 4.973183 4.961102 6.512330 12.854699 5.132503 29 C 5.561702 5.071178 7.179930 13.913674 5.583670 30 C 5.291014 4.729122 6.659034 13.743792 5.410203 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878295 10.883354 1.077380 33 H 3.224491 2.146678 6.089700 12.471007 3.140214 34 H 3.489375 5.407940 1.967712 8.146243 4.735042 35 H 5.065449 5.869301 3.314982 10.914990 6.008303 36 H 7.344572 8.953439 3.340411 7.705257 8.576577 37 H 7.610709 9.502809 4.075151 5.620154 8.844065 38 H 8.829039 10.891532 5.825492 3.482318 10.005557 39 H 7.090374 9.348998 4.862102 3.484376 8.221618 40 H 5.507845 7.693128 2.492084 5.632723 6.770196 41 H 3.959266 4.911741 4.922414 10.755432 4.542899 42 H 6.473376 5.757257 8.248442 14.921776 6.350087 43 H 6.046212 5.200214 7.413642 14.632956 6.069628 44 H 3.282812 3.900793 3.764353 10.636284 4.106707 45 H 2.614782 4.194881 2.694332 8.932788 3.811815 46 H 5.622776 7.071654 2.925253 9.532099 6.709865 47 H 6.653369 7.842078 3.442722 10.484615 7.719394 48 H 5.883867 6.795912 4.133250 11.228457 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055163 4.644150 4.772854 3.903954 4.683437 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730689 8.837610 8.883705 8.882140 9.192047 20 C 7.543891 5.242750 5.251220 4.913002 5.438443 21 C 8.528475 6.307846 6.508923 6.130996 6.725999 22 C 9.482941 7.379765 7.568377 7.321354 7.829949 23 C 9.563779 7.549660 7.587100 7.508785 7.869212 24 C 8.699999 6.689580 6.544516 6.558751 6.808103 25 C 7.654286 5.489368 5.290291 5.200562 5.507911 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015957 3.635034 2.525562 3.555352 3.568935 28 C 4.597024 4.770495 3.793368 4.696418 4.573078 29 C 4.611666 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384336 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077257 2.824838 3.698133 4.708388 5.895271 34 H 4.697018 2.633763 1.919646 2.483458 3.013877 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920492 5.584610 5.822683 4.937014 5.689056 37 H 8.702518 6.485019 6.814053 6.306311 7.010534 38 H 10.308101 8.251584 8.534826 8.253751 8.806352 39 H 9.005014 7.135444 6.874205 7.026176 7.143453 40 H 7.113597 4.984528 4.556709 4.566848 4.735497 41 H 4.521911 3.892939 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115617 6.037965 43 H 4.440112 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211860 46 H 6.180251 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828745 7.189099 6.532478 10.539384 7.366118 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522586 8.911167 8.508717 12.903272 9.519754 30 C 5.828406 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780701 6.560072 11.429120 7.715330 32 H 7.056287 8.494518 7.725637 10.095573 8.029969 33 H 5.475625 7.186636 7.019934 11.443296 8.012799 34 H 2.475532 4.219778 3.209174 7.091237 3.807386 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271758 9.807060 6.924389 42 H 7.579832 9.970931 9.580761 13.925783 10.588271 43 H 6.473448 8.682424 8.600892 13.557675 9.809162 44 H 3.045359 4.662986 4.600177 9.537668 5.744828 45 H 2.630124 3.928249 3.453825 7.855840 4.313794 46 H 2.745226 4.783687 4.141559 8.473377 5.015243 47 H 2.699286 4.527002 4.395816 9.380749 5.560395 48 H 3.427759 5.713916 5.375402 10.150879 6.475462 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054915 9.002525 7.889276 6.678352 27 C 8.708357 9.621410 9.373720 8.144679 7.051943 28 C 10.085304 11.002962 10.737486 9.490129 8.418092 29 C 10.820793 11.835272 11.697763 10.510043 9.360667 30 C 10.278919 11.387227 11.410095 10.320380 9.088977 31 C 8.922700 10.050320 10.128457 9.088309 7.828907 32 H 8.952211 9.515755 9.234407 8.341178 7.701050 33 H 8.978922 10.029565 10.217131 9.383592 8.255784 34 H 5.152272 6.030237 5.847310 4.707369 3.523087 35 H 6.801948 8.063853 8.378088 7.511905 6.140010 36 H 2.910540 4.235529 5.267108 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289039 9.090347 8.710381 7.424914 6.429674 42 H 11.895427 12.901269 12.738038 11.530910 10.401180 43 H 10.988960 12.147509 12.255272 11.215594 9.954340 44 H 6.706750 7.877203 8.208337 7.448678 6.200783 45 H 5.307373 6.353991 6.568885 5.799367 4.633439 46 H 6.364364 7.339661 7.212911 6.060897 4.841221 47 H 6.750106 7.894861 8.043431 7.082312 5.781826 48 H 7.781499 8.868926 8.852981 7.736365 6.466806 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145802 5.725040 6.274624 6.269674 33 H 3.384849 4.294086 4.722427 4.435530 3.549207 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235099 8.257747 9.529641 9.937892 9.111979 37 H 8.324842 9.154285 10.513498 11.134180 10.470008 38 H 10.034902 10.648231 12.030658 12.830838 12.334620 39 H 8.106717 8.179944 9.477240 10.591408 10.541751 40 H 5.850884 6.104218 7.452402 8.450277 8.274830 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612577 4.717622 5.485750 5.324490 47 H 3.996331 4.612017 5.523569 5.913407 5.448335 48 H 2.664197 3.039435 3.796022 4.215349 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925714 4.152312 0.000000 34 H 4.416534 5.378307 5.239269 0.000000 35 H 2.802890 7.007233 4.400769 3.492133 0.000000 36 H 7.762254 9.341200 8.022050 5.255956 5.199291 37 H 9.095791 9.397680 9.049957 5.699030 6.827651 38 H 10.983220 10.334295 10.833372 7.059782 8.936284 39 H 9.382276 8.349242 9.756930 4.968008 8.038921 40 H 7.071499 7.170678 7.728509 2.697851 5.585442 41 H 3.358203 5.068147 4.992442 3.153528 4.414105 42 H 3.376697 6.959456 5.209166 6.904070 5.946091 43 H 2.129267 6.949329 3.779341 6.532674 4.528910 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678893 3.707842 2.392754 3.254891 46 H 4.353082 7.437937 6.386805 2.556860 3.053972 47 H 4.501040 8.581256 6.690950 3.842507 2.509436 48 H 3.199728 7.599703 5.770401 3.655823 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845901 10.140890 7.356129 5.430040 42 H 10.993072 12.212238 13.901594 11.573616 9.471828 43 H 9.607854 11.095346 13.061157 11.490801 9.186470 44 H 5.523343 6.715923 8.683765 7.987679 5.781700 45 H 4.825254 5.497349 7.203568 6.322946 4.276813 46 H 5.801264 6.804491 8.360311 6.285741 3.968442 47 H 5.430102 6.938909 8.819482 7.495953 5.128536 48 H 6.718455 8.073490 9.858034 7.989899 5.623936 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373227 6.437560 6.188004 4.651097 4.329902 47 H 4.721967 6.817008 6.074854 4.767971 4.905322 48 H 3.316999 5.104609 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769824945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371352910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2211 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1936 185. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004709 0.000001678 2 9 0.000002524 0.000003768 0.000001765 3 9 -0.000002136 -0.000001675 -0.000000876 4 8 -0.000000896 -0.000001024 -0.000000482 5 7 0.000004059 -0.000001186 0.000000376 6 7 0.000003804 -0.000003065 -0.000000541 7 7 0.000006300 -0.000002474 0.000000059 8 7 -0.000001255 0.000000997 0.000000051 9 7 -0.000003371 -0.000006660 -0.000002945 10 6 0.000005310 -0.000004004 -0.000000517 11 6 0.000005457 -0.000000729 0.000000577 12 6 0.000002687 0.000000611 0.000000606 13 6 0.000000317 0.000000673 0.000000347 14 6 -0.000000925 0.000002739 0.000000889 15 6 -0.000003330 0.000002946 0.000000480 16 6 -0.000000890 0.000002708 0.000000787 17 6 -0.000000363 0.000003295 0.000001146 18 6 -0.000001069 0.000001294 0.000000339 19 6 -0.000002921 -0.000005368 -0.000002251 20 6 -0.000001490 -0.000000402 -0.000000379 21 6 -0.000000928 -0.000000294 -0.000000216 22 6 -0.000001469 -0.000001864 -0.000000862 23 6 -0.000002504 -0.000003627 -0.000001764 24 6 -0.000003085 -0.000003754 -0.000001907 25 6 -0.000002559 -0.000002162 -0.000001182 26 6 0.000000275 0.000000821 0.000000325 27 6 -0.000000921 -0.000000481 -0.000000359 28 6 -0.000000826 -0.000000377 -0.000000339 29 6 0.000000200 0.000001139 0.000000471 30 6 0.000001346 0.000002602 0.000001088 31 6 0.000001384 0.000002386 0.000001103 32 1 0.000005592 -0.000005617 -0.000001102 33 1 0.000005828 0.000000815 0.000001185 34 1 -0.000001099 -0.000000996 -0.000000547 35 1 -0.000000021 0.000004080 0.000001452 36 1 -0.000000064 0.000003884 0.000001388 37 1 -0.000000073 0.000001035 0.000000356 38 1 -0.000000935 -0.000001819 -0.000000797 39 1 -0.000003902 -0.000005131 -0.000002438 40 1 -0.000003066 -0.000002234 -0.000001280 41 1 -0.000001808 -0.000001721 -0.000000896 42 1 0.000000134 0.000001264 0.000000468 43 1 0.000002246 0.000003809 0.000001708 44 1 0.000003456 0.000001968 0.000001279 45 1 0.000002609 0.000000035 0.000000391 46 1 -0.000004190 0.000001585 -0.000000091 47 1 -0.000004129 0.000004375 0.000000884 48 1 -0.000003437 0.000003126 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006660 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000037 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.91D-11 DEPred=-1.38D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.38376212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 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3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.217947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902057 8.102086 6.705083 2 9 0 -1.702577 11.028460 3.033258 3 9 0 2.318847 9.176356 -0.076728 4 8 0 1.178290 8.316419 4.488246 5 7 0 1.080194 11.285412 4.982139 6 7 0 2.363763 11.070304 5.335531 7 7 0 2.163343 13.021403 4.213834 8 7 0 -0.479514 7.325989 6.511640 9 7 0 3.574653 4.013425 12.030579 10 6 0 2.969175 12.138508 4.854055 11 6 0 0.981859 12.445094 4.312191 12 6 0 0.046728 10.313290 5.239719 13 6 0 0.063703 9.133623 4.237824 14 6 0 -1.257050 8.317692 4.394705 15 6 0 -1.259673 7.087759 3.486270 16 6 0 -1.426511 7.894099 5.823192 17 6 0 -2.170208 7.374797 8.071383 18 6 0 -0.876673 7.028134 7.795306 19 6 0 2.819454 4.524324 11.314586 20 6 0 0.069480 6.386038 8.712874 21 6 0 -0.207125 6.275976 10.079607 22 6 0 0.688128 5.664689 10.935347 23 6 0 1.889297 5.153206 10.433602 24 6 0 2.179038 5.260846 9.070826 25 6 0 1.273947 5.871860 8.223248 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220322 9.175155 1.993058 28 6 0 1.315275 9.631997 0.691722 29 6 0 0.419275 10.535656 0.152271 30 6 0 -0.609694 11.000287 0.959582 31 6 0 -0.701808 10.541707 2.258270 32 1 0 4.029078 12.288406 4.976057 33 1 0 0.044313 12.819356 3.936134 34 1 0 0.998555 7.859083 5.327157 35 1 0 -2.084888 8.972550 4.124018 36 1 0 -2.727198 7.231701 8.980925 37 1 0 -1.123432 6.682022 10.483732 38 1 0 0.467971 5.586139 11.989917 39 1 0 3.106833 4.864809 8.684365 40 1 0 1.491696 5.950080 7.168664 41 1 0 1.938787 8.470472 2.379804 42 1 0 0.529074 10.867654 -0.869153 43 1 0 -1.335779 11.712350 0.596507 44 1 0 -0.907797 10.831041 5.207125 45 1 0 0.197749 9.919876 6.242131 46 1 0 -0.407909 6.452239 3.720878 47 1 0 -2.174112 6.514478 3.626850 48 1 0 -1.195154 7.385550 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846103 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648605 4.215631 4.783237 0.000000 5 N 5.381489 3.407047 5.619120 3.011391 0.000000 6 N 6.197972 4.673043 5.734248 3.115626 1.348594 7 N 7.487609 4.506764 5.763462 4.814822 2.185673 8 N 2.551168 5.225257 7.393326 2.797032 4.522068 9 N 9.328763 12.570268 13.221943 9.008057 10.429987 10 C 7.361411 5.135442 5.788773 4.236679 2.076638 11 C 6.298608 3.293739 5.633364 4.137093 1.342893 12 C 3.966365 2.905168 5.892347 2.415086 1.442020 13 C 3.993391 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789478 2.437136 3.822977 15 C 3.753271 3.991304 5.464706 2.908131 5.033180 16 C 1.731539 4.205254 7.104994 2.957266 4.300226 17 C 1.712111 6.241044 9.475703 4.993792 5.949912 18 C 2.538531 6.273900 8.763282 4.101121 5.465131 19 C 8.172122 11.460058 12.314790 7.979494 9.425350 20 C 3.975685 7.546542 9.492240 4.775281 6.240497 21 C 4.688789 8.629804 10.860197 6.111145 7.261944 22 C 6.060154 9.845228 11.672911 6.988351 8.196764 23 C 6.749431 10.108672 11.262206 6.771906 8.244820 24 C 6.283861 9.207852 9.951307 5.598041 7.363439 25 C 4.971694 7.898494 8.994505 4.464892 6.312597 26 C 5.203092 2.364142 3.615168 2.348882 2.871535 27 C 6.352060 3.613875 2.343239 2.639159 3.661616 28 C 7.502468 4.066981 1.343607 4.020337 4.603990 29 C 7.739048 3.611813 2.347022 4.929686 4.932197 30 C 6.831199 2.344210 3.602362 4.780325 4.372411 31 C 5.528743 1.356125 4.054720 3.668715 3.338876 32 H 8.279820 6.181730 6.175789 4.913413 3.114795 33 H 6.212955 2.659721 5.877756 4.676235 2.126066 34 H 4.143972 4.754265 5.716673 0.972230 3.444624 35 H 2.843830 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130215 10.549187 6.050919 6.849753 37 H 4.411153 8.645026 11.383949 6.626841 7.504312 38 H 6.754002 10.702891 12.724752 8.014615 9.053480 39 H 7.106635 9.646554 9.796280 5.765440 7.683612 40 H 4.914377 7.286624 7.974254 3.589209 5.780657 41 H 6.502116 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892017 43 H 7.266494 2.557342 4.498978 5.744434 5.025233 44 H 3.697046 2.323003 6.408457 3.345425 2.051629 45 H 3.623187 3.890638 6.706702 2.570729 2.056935 46 H 4.224719 4.805287 5.410899 2.565161 5.211986 47 H 3.539198 4.577196 6.402247 3.902255 5.932043 48 H 4.648337 3.725415 4.679264 3.269535 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685982 0.000000 9 N 9.802524 12.009870 7.607105 0.000000 10 C 1.318864 1.356005 6.148283 10.857536 0.000000 11 C 2.201574 1.318223 5.760071 11.721311 2.082555 12 C 2.439447 3.586973 3.289177 9.912131 3.467110 13 C 3.200933 4.418586 2.955142 9.963445 4.225026 14 C 4.644601 5.818652 2.463625 10.008928 5.715822 15 C 5.692954 6.888725 3.133410 10.287247 6.727857 16 C 4.969132 6.462688 1.301350 8.865829 6.186783 17 C 6.457442 8.095957 2.300788 7.744514 7.710862 18 C 5.734986 7.614980 1.376318 6.843998 7.039704 19 C 8.877309 11.092859 6.465355 1.159306 9.986825 20 C 6.213899 8.285753 2.455674 5.377982 7.509303 21 C 7.218124 9.248092 3.729224 4.819468 8.471397 22 C 7.961556 10.073542 4.867494 3.501175 9.170367 23 C 7.824801 10.033402 5.070902 2.586476 9.005106 24 C 6.909151 9.155156 4.228730 3.501990 8.106030 25 C 6.045696 8.245144 2.849337 4.821078 7.314105 26 C 3.629083 4.166225 4.411394 11.314360 4.264346 27 C 4.008887 4.540349 5.169762 11.529881 4.474959 28 C 4.973230 4.961106 6.512325 12.854681 5.132543 29 C 5.561750 5.071194 7.179927 13.913666 5.583717 30 C 5.291056 4.729145 6.659036 13.743798 5.410247 31 C 4.375691 4.264061 5.336798 12.506183 4.771162 32 H 2.094341 2.144582 6.878299 10.883386 1.077380 33 H 3.224491 2.146679 6.089721 12.471077 3.140215 34 H 3.489385 5.407936 1.967709 8.146240 4.735045 35 H 5.065455 5.869306 3.314984 10.914991 6.008311 36 H 7.344499 8.953391 3.340411 7.705259 8.576508 37 H 7.610619 9.502750 4.075149 5.620155 8.843977 38 H 8.828984 10.891506 5.825490 3.482320 10.005503 39 H 7.090487 9.349109 4.862101 3.484374 8.221734 40 H 5.507955 7.693227 2.492083 5.632723 6.770302 41 H 3.959299 4.911728 4.922406 10.755407 4.542918 42 H 6.473426 5.757276 8.248438 14.921765 6.350139 43 H 6.046253 5.200244 7.413646 14.632969 6.069675 44 H 3.282810 3.900797 3.764382 10.636342 4.106706 45 H 2.614771 4.194880 2.694359 8.932848 3.811808 46 H 5.622793 7.071653 2.925221 9.532038 6.709877 47 H 6.653379 7.842075 3.442706 10.484571 7.719401 48 H 5.883880 6.795906 4.133230 11.228407 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437206 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865804 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477746 17 C 7.055138 4.644122 4.772840 3.903955 4.683452 18 C 6.702961 4.263326 4.239465 3.656738 4.326434 19 C 10.730745 8.837656 8.883713 8.882133 9.192008 20 C 7.543912 5.242770 5.251222 4.912998 5.438423 21 C 8.528470 6.307842 6.508911 6.130992 6.725990 22 C 9.482952 7.379775 7.568370 7.321349 7.829930 23 C 9.563825 7.549699 7.587106 7.508779 7.869176 24 C 8.700073 6.689643 6.544536 6.558744 6.808055 25 C 7.654351 5.489428 5.290311 5.200556 5.507867 26 C 3.286684 2.527581 1.516864 2.516092 3.004559 27 C 4.015936 3.635036 2.525563 3.555352 3.568933 28 C 4.597007 4.770498 3.793369 4.696418 4.573074 29 C 4.611658 5.105914 4.334036 5.072246 5.081576 30 C 3.982524 4.384339 3.832071 4.406297 4.702606 31 C 3.267447 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120726 6.636843 7.565519 33 H 1.077258 2.824837 3.698110 4.708377 5.895249 34 H 4.697013 2.633772 1.919648 2.483454 3.013868 35 H 4.636692 2.754298 2.157624 1.089690 2.154098 36 H 7.920458 5.584576 5.822667 4.937016 5.689075 37 H 8.702480 6.484987 6.814030 6.306307 7.010538 38 H 10.308095 8.251581 8.534813 8.253746 8.806340 39 H 9.005117 7.135529 6.874237 7.026169 7.143393 40 H 7.113689 4.984613 4.556745 4.566841 4.735437 41 H 4.521885 3.892939 2.721754 3.781077 3.655997 42 H 5.435039 6.152909 5.413376 6.115615 6.037958 43 H 4.440120 5.042629 4.676277 5.094723 5.453748 44 H 2.641377 1.086391 2.182793 2.664381 4.134891 45 H 3.273565 1.087388 2.157176 2.845421 4.211857 46 H 6.180244 4.173882 2.771186 2.157545 1.088315 47 H 6.752929 4.686625 3.498718 2.163835 1.088398 48 H 5.817105 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530882 1.466092 4.218677 0.000000 21 C 4.714053 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937978 3.753349 2.446846 2.417524 25 C 4.140313 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261830 6.736603 27 C 4.828743 7.189090 6.532470 10.539371 7.366108 28 C 6.072040 8.467759 7.876905 11.882597 8.742261 29 C 6.522583 8.911160 8.508711 12.903265 9.519749 30 C 5.828404 8.133701 7.910525 12.685553 9.047989 31 C 4.499299 6.780693 6.560072 11.429131 7.715335 32 H 7.056274 8.494453 7.725607 10.095598 8.029954 33 H 5.475624 7.186627 7.019948 11.443361 8.012831 34 H 2.475525 4.219759 3.209161 7.091234 3.807377 35 H 2.117476 4.259316 4.326533 9.774638 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825103 2.719394 2.721823 4.570813 2.155593 38 H 6.851587 5.051159 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619385 2.667692 3.397125 40 H 3.755720 4.031658 2.676574 4.580873 2.144141 41 H 4.849160 7.104816 6.271747 9.807037 6.924373 42 H 7.579830 9.970925 9.580755 13.925773 10.588264 43 H 6.473446 8.682419 8.600893 13.557687 9.809167 44 H 3.045362 4.662969 4.600191 9.537723 5.744859 45 H 2.630114 3.928207 3.453825 7.855897 4.313819 46 H 2.745221 4.783692 4.141540 8.473319 5.015208 47 H 2.699293 4.527034 4.395818 9.380709 5.560382 48 H 3.427760 5.713931 5.375394 10.150833 6.475440 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015870 9.054905 9.002526 7.889288 6.678364 27 C 8.708336 9.621390 9.373708 8.144677 7.051943 28 C 10.085285 11.002941 10.737472 9.490123 8.418089 29 C 10.820779 11.835258 11.697757 10.510044 9.360669 30 C 10.278912 11.387223 11.410100 10.320392 9.088989 31 C 8.922695 10.050319 10.128466 9.088327 7.828924 32 H 8.952148 9.515709 9.234421 8.341246 7.701107 33 H 8.978936 10.029593 10.217187 9.383666 8.255849 34 H 5.152249 6.030218 5.847305 4.707381 3.523101 35 H 6.801951 8.063855 8.378089 7.511905 6.140011 36 H 2.910547 4.235534 5.267110 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289011 9.090318 8.710359 7.424904 6.429668 42 H 11.895412 12.901254 12.738029 11.530909 10.401180 43 H 10.988958 12.147511 12.255282 11.215611 9.954354 44 H 6.706761 7.877227 8.208387 7.448746 6.200845 45 H 5.307368 6.354004 6.568935 5.799447 4.633515 46 H 6.364340 7.339626 7.212857 6.060830 4.841159 47 H 6.750111 7.894853 8.043397 7.082259 5.781777 48 H 7.781486 8.868903 8.852941 7.736313 6.466759 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146374 5.145845 5.725099 6.274689 6.269731 33 H 3.384810 4.294036 4.722374 4.435482 3.549169 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235087 8.257737 9.529633 9.937884 9.111971 37 H 8.324820 9.154258 10.513472 11.134160 10.469994 38 H 10.034887 10.648205 12.030632 12.830821 12.334612 39 H 8.106738 8.179950 9.477241 10.591416 10.541771 40 H 5.850908 6.104232 7.452409 8.450288 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360032 3.612585 4.717628 5.485753 5.324492 47 H 3.996326 4.612012 5.523560 5.913394 5.448321 48 H 2.664188 3.039425 3.796011 4.215338 3.950252 31 32 33 34 35 31 C 0.000000 32 H 5.728752 0.000000 33 H 2.925681 4.152312 0.000000 34 H 4.416534 5.378312 5.239259 0.000000 35 H 2.802888 7.007242 4.400763 3.492130 0.000000 36 H 7.762245 9.341119 8.022037 5.255937 5.199294 37 H 9.095777 9.397572 9.049946 5.698997 6.827654 38 H 10.983214 10.334219 10.833389 7.059757 8.936287 39 H 9.382303 8.349363 9.757024 4.968033 8.038921 40 H 7.071525 7.170788 7.728590 2.697893 5.585440 41 H 3.358203 5.068181 4.992393 3.153525 4.414105 42 H 3.376697 6.959528 5.209119 6.904069 5.946089 43 H 2.129267 6.949387 3.779315 6.532674 4.528908 44 H 2.970167 5.152672 2.544666 3.532863 2.452071 45 H 4.131226 4.678884 3.707849 2.392767 3.254883 46 H 4.353085 7.437954 6.386785 2.556850 3.053973 47 H 4.501029 8.581268 6.690930 3.842502 2.509433 48 H 3.199720 7.599719 5.770368 3.655808 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178066 8.845867 10.140855 7.356128 5.430049 42 H 10.993066 12.212218 13.901576 11.573620 9.471835 43 H 9.607847 11.095336 13.061155 11.490825 9.186490 44 H 5.523318 6.715909 8.683778 7.987764 5.781780 45 H 4.825204 5.497308 7.203564 6.323051 4.276919 46 H 5.801273 6.804481 8.360282 6.285662 3.968361 47 H 5.430141 6.938936 8.819485 7.495882 5.128464 48 H 6.718475 8.073492 9.858018 7.989834 5.623876 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373236 6.437562 6.188005 4.651100 4.329902 47 H 4.721967 6.816993 6.074837 4.767970 4.905319 48 H 3.316990 5.104597 4.705755 4.427633 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768873548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370401496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000025 0.000021 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 0.000004769 0.000001716 2 9 0.000002567 0.000003796 0.000001726 3 9 -0.000001864 -0.000001805 -0.000001093 4 8 -0.000000753 -0.000001249 -0.000000625 5 7 0.000004111 -0.000000728 0.000000022 6 7 0.000004005 -0.000003124 -0.000000342 7 7 0.000006464 -0.000002556 0.000000134 8 7 -0.000001463 0.000001066 0.000000289 9 7 -0.000003506 -0.000006612 -0.000002934 10 6 0.000005201 -0.000003977 -0.000000616 11 6 0.000005297 -0.000000845 0.000000664 12 6 0.000002595 0.000000192 0.000000587 13 6 0.000000083 0.000000935 0.000000204 14 6 -0.000000889 0.000002671 0.000000706 15 6 -0.000003323 0.000003036 0.000000719 16 6 -0.000000397 0.000002471 0.000000932 17 6 -0.000000370 0.000003177 0.000000963 18 6 -0.000000914 0.000001336 0.000000255 19 6 -0.000002673 -0.000005416 -0.000002301 20 6 -0.000001530 -0.000000405 -0.000000359 21 6 -0.000000963 -0.000000290 -0.000000393 22 6 -0.000001400 -0.000001927 -0.000000972 23 6 -0.000002627 -0.000003583 -0.000001671 24 6 -0.000003043 -0.000003764 -0.000001826 25 6 -0.000002709 -0.000002109 -0.000001156 26 6 0.000000361 0.000000930 0.000000484 27 6 -0.000000830 -0.000000611 -0.000000358 28 6 -0.000001260 -0.000000250 0.000000034 29 6 0.000000298 0.000001220 0.000000359 30 6 0.000001413 0.000002552 0.000001120 31 6 0.000001198 0.000002468 0.000001094 32 1 0.000005583 -0.000005606 -0.000001168 33 1 0.000005835 0.000000914 0.000001321 34 1 -0.000001103 -0.000000998 -0.000000530 35 1 -0.000000111 0.000004131 0.000001458 36 1 -0.000000016 0.000003900 0.000001369 37 1 -0.000000078 0.000001020 0.000000357 38 1 -0.000000948 -0.000001832 -0.000000768 39 1 -0.000003881 -0.000005090 -0.000002434 40 1 -0.000003028 -0.000002206 -0.000001268 41 1 -0.000001765 -0.000001726 -0.000000913 42 1 0.000000122 0.000001261 0.000000503 43 1 0.000002259 0.000003795 0.000001735 44 1 0.000003434 0.000002099 0.000001189 45 1 0.000002586 -0.000000025 0.000000460 46 1 -0.000004177 0.000001593 -0.000000152 47 1 -0.000004162 0.000004288 0.000000927 48 1 -0.000003456 0.000003113 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000071 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.41D-11 DEPred=-2.22D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.48662045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40195 0.59805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 -0.00000 0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A55 2.10017 -0.00000 -0.00000 0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 0.00000 2.09292 A62 2.10020 0.00000 -0.00000 0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 -0.00000 0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 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-0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 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 0.000029 0.000004 NO Predicted change in Energy=-3.157472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902071 8.102050 6.705069 2 9 0 -1.702566 11.028473 3.033276 3 9 0 2.318830 9.176359 -0.076741 4 8 0 1.178285 8.316398 4.488231 5 7 0 1.080212 11.285395 4.982137 6 7 0 2.363787 11.070271 5.335500 7 7 0 2.163359 13.021389 4.213838 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574661 4.013477 12.030605 10 6 0 2.969197 12.138478 4.854029 11 6 0 0.981873 12.445087 4.312210 12 6 0 0.046744 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259691 7.087763 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170223 7.374762 8.071369 18 6 0 -0.876679 7.028121 7.795300 19 6 0 2.819460 4.524364 11.314606 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207145 6.275953 10.079602 22 6 0 0.688111 5.664680 10.935349 23 6 0 1.889300 5.153232 10.433615 24 6 0 2.179057 5.260893 9.070844 25 6 0 1.273963 5.871894 8.223260 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220313 9.175152 1.993049 28 6 0 1.315264 9.632003 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959595 31 6 0 -0.701805 10.541718 2.258279 32 1 0 4.029103 12.288365 4.976010 33 1 0 0.044322 12.819365 3.936180 34 1 0 0.998555 7.859067 5.327145 35 1 0 -2.084889 8.972557 4.124024 36 1 0 -2.727217 7.231653 8.980906 37 1 0 -1.123468 6.681973 10.483719 38 1 0 0.467942 5.586113 11.989915 39 1 0 3.106867 4.864884 8.684391 40 1 0 1.491725 5.950131 7.168680 41 1 0 1.938774 8.470460 2.379788 42 1 0 0.529068 10.867679 -0.869145 43 1 0 -1.335773 11.712380 0.596529 44 1 0 -0.907778 10.831032 5.207139 45 1 0 0.197771 9.919855 6.242131 46 1 0 -0.407926 6.452240 3.720857 47 1 0 -2.174130 6.514484 3.626849 48 1 0 -1.195182 7.385559 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381520 3.407040 5.619115 3.011396 0.000000 6 N 6.198009 4.673030 5.734220 3.115621 1.348595 7 N 7.487637 4.506753 5.763462 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522057 9 N 9.328763 12.570252 13.221963 9.008061 10.429955 10 C 7.361446 5.135428 5.788748 4.236681 2.076638 11 C 6.298632 3.293733 5.633376 4.137105 1.342893 12 C 3.966392 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753252 3.991307 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949935 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314807 7.979497 9.425321 20 C 3.975685 7.546534 9.492250 4.775287 6.240488 21 C 4.688787 8.629800 10.860212 6.111159 7.261952 22 C 6.060153 9.845221 11.672928 6.988362 8.196762 23 C 6.749431 10.108659 11.262221 6.771909 8.244796 24 C 6.283862 9.207834 9.951318 5.598036 7.363396 25 C 4.971695 7.898479 8.994512 4.464885 6.312559 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831206 2.344210 3.602362 4.780324 4.372402 31 C 5.528751 1.356124 4.054720 3.668715 3.338868 32 H 8.279858 6.181713 6.175751 4.913411 3.114795 33 H 6.212973 2.659727 5.877789 4.676253 2.126066 34 H 4.143983 4.754264 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130221 10.549192 6.050930 6.849780 37 H 4.411150 8.645028 11.383966 6.626861 7.504338 38 H 6.754000 10.702886 12.724772 8.014630 9.053487 39 H 7.106637 9.646532 9.796288 5.765426 7.683552 40 H 4.914381 7.286606 7.974257 3.589188 5.780601 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892007 43 H 7.266501 2.557343 4.498979 5.744434 5.025222 44 H 3.697072 2.323004 6.408457 3.345426 2.051628 45 H 3.623223 3.890638 6.706699 2.570729 2.056936 46 H 4.224708 4.805286 5.410894 2.565153 5.211983 47 H 3.539167 4.577204 6.402253 3.902250 5.932043 48 H 4.648318 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802499 12.009834 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857508 0.000000 11 C 2.201574 1.318223 5.760060 11.721273 2.082555 12 C 2.439447 3.586973 3.289163 9.912102 3.467110 13 C 3.200926 4.418589 2.955138 9.963439 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287273 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457476 8.095979 2.300788 7.744513 7.710894 18 C 5.734999 7.614983 1.376318 6.843999 7.039715 19 C 8.877288 11.092826 6.465356 1.159305 9.986801 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218149 9.248102 3.729225 4.819468 8.471420 22 C 7.961571 10.073541 4.867495 3.501175 9.170380 23 C 7.824785 10.033376 5.070903 2.586476 9.005089 24 C 6.909110 9.155111 4.228731 3.501991 8.105987 25 C 6.045659 8.245106 2.849338 4.821079 7.314069 26 C 3.629065 4.166224 4.411393 11.314359 4.264331 27 C 4.008864 4.540351 5.169765 11.529890 4.474941 28 C 4.973202 4.961103 6.512329 12.854692 5.132519 29 C 5.561722 5.071185 7.179929 13.913671 5.583689 30 C 5.291032 4.729132 6.659035 13.743794 5.410221 31 C 4.375672 4.264053 5.336795 12.506176 4.771143 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089708 12.471033 3.140215 34 H 3.489378 5.407938 1.967711 8.146242 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008307 36 H 7.344542 8.953420 3.340411 7.705257 8.576548 37 H 7.610667 9.502780 4.075150 5.620155 8.844024 38 H 8.829011 10.891516 5.825491 3.482319 10.005530 39 H 7.090421 9.349044 4.862102 3.484375 8.221666 40 H 5.507892 7.693171 2.492084 5.632723 6.770241 41 H 3.959279 4.911735 4.922411 10.755422 4.542906 42 H 6.473396 5.757264 8.248441 14.921772 6.350108 43 H 6.046229 5.200227 7.413644 14.632961 6.069648 44 H 3.282811 3.900794 3.764365 10.636307 4.106706 45 H 2.614777 4.194881 2.694342 8.932811 3.811813 46 H 5.622782 7.071652 2.925241 9.532076 6.709868 47 H 6.653373 7.842078 3.442714 10.484596 7.719396 48 H 5.883874 6.795911 4.133242 11.228438 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055153 4.644139 4.772848 3.903955 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730710 8.837628 8.883708 8.882137 9.192032 20 C 7.543899 5.242758 5.251221 4.913001 5.438435 21 C 8.528470 6.307842 6.508917 6.130994 6.725996 22 C 9.482942 7.379767 7.568374 7.321352 7.829942 23 C 9.563796 7.549675 7.587102 7.508782 7.869197 24 C 8.700029 6.689606 6.544525 6.558748 6.808083 25 C 7.654313 5.489393 5.290300 5.200560 5.507893 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982524 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636838 7.565511 33 H 1.077258 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633766 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920478 5.584596 5.822677 4.937015 5.689064 37 H 8.702498 6.485002 6.814042 6.306309 7.010536 38 H 10.308094 8.251580 8.534819 8.253749 8.806348 39 H 9.005057 7.135480 6.874219 7.026174 7.143428 40 H 7.113637 4.984564 4.556726 4.566846 4.735472 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736604 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429125 7.715332 32 H 7.056281 8.494491 7.725624 10.095580 8.029961 33 H 5.475625 7.186632 7.019939 11.443321 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570813 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682422 8.600892 13.557680 9.809164 44 H 3.045361 4.662980 4.600183 9.537690 5.744840 45 H 2.630120 3.928231 3.453824 7.855862 4.313803 46 H 2.745225 4.783690 4.141553 8.473355 5.015230 47 H 2.699288 4.527013 4.395815 9.380731 5.560388 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002525 7.889281 6.678358 27 C 8.708348 9.621402 9.373715 8.144679 7.051944 28 C 10.085296 11.002953 10.737481 9.490127 8.418092 29 C 10.820786 11.835266 11.697761 10.510044 9.360669 30 C 10.278915 11.387224 11.410097 10.320386 9.088983 31 C 8.922697 10.050318 10.128461 9.088317 7.828915 32 H 8.952181 9.515731 9.234410 8.341205 7.701073 33 H 8.978925 10.029573 10.217152 9.383622 8.255811 34 H 5.152262 6.030229 5.847308 4.707375 3.523094 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910543 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090335 8.710372 7.424910 6.429673 42 H 11.895420 12.901262 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255275 11.215602 9.954347 44 H 6.706753 7.877211 8.208357 7.448706 6.200809 45 H 5.307368 6.353994 6.568904 5.799400 4.633470 46 H 6.364356 7.339648 7.212891 6.060870 4.841196 47 H 6.750107 7.894857 8.043416 7.082288 5.781804 48 H 7.781494 8.868918 8.852966 7.736345 6.466788 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725063 6.274650 6.269697 33 H 3.384834 4.294066 4.722406 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324831 9.154273 10.513486 11.134171 10.470001 38 H 10.034895 10.648219 12.030646 12.830830 12.334616 39 H 8.106727 8.179948 9.477242 10.591413 10.541760 40 H 5.850895 6.104226 7.452407 8.450283 8.274840 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728728 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007237 4.400768 3.492132 0.000000 36 H 7.762251 9.341167 8.022045 5.255949 5.199292 37 H 9.095784 9.397631 9.049949 5.699016 6.827651 38 H 10.983216 10.334258 10.833375 7.059771 8.936285 39 H 9.382288 8.349292 9.756969 4.968019 8.038922 40 H 7.071512 7.170725 7.728545 2.697870 5.585442 41 H 3.358203 5.068160 4.992422 3.153527 4.414105 42 H 3.376697 6.959485 5.209146 6.904069 5.946091 43 H 2.129267 6.949353 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452073 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353083 7.437942 6.386797 2.556856 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199725 7.599711 5.770389 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845886 10.140875 7.356130 5.430046 42 H 10.993070 12.212228 13.901586 11.573619 9.471833 43 H 9.607851 11.095341 13.061154 11.490812 9.186480 44 H 5.523333 6.715915 8.683768 7.987715 5.781735 45 H 4.825233 5.497328 7.203563 6.322990 4.276859 46 H 5.801269 6.804489 8.360301 6.285709 3.968409 47 H 5.430117 6.938920 8.819483 7.495922 5.128504 48 H 6.718463 8.073491 9.858028 7.989873 5.623912 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769432937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370960902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000018 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2712. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2100 334. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2712. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1099 588. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000004736 0.000001676 2 9 0.000002565 0.000003760 0.000001736 3 9 -0.000002033 -0.000001724 -0.000000951 4 8 -0.000000866 -0.000001095 -0.000000526 5 7 0.000003960 -0.000001015 0.000000217 6 7 0.000003907 -0.000003124 -0.000000438 7 7 0.000006299 -0.000002552 0.000000085 8 7 -0.000001323 0.000000997 0.000000159 9 7 -0.000003358 -0.000006687 -0.000002899 10 6 0.000005314 -0.000003915 -0.000000586 11 6 0.000005459 -0.000000727 0.000000633 12 6 0.000002607 0.000000477 0.000000600 13 6 0.000000276 0.000000804 0.000000295 14 6 -0.000000920 0.000002712 0.000000824 15 6 -0.000003308 0.000002957 0.000000524 16 6 -0.000000752 0.000002658 0.000000809 17 6 -0.000000291 0.000003237 0.000001105 18 6 -0.000001041 0.000001306 0.000000331 19 6 -0.000002994 -0.000005283 -0.000002398 20 6 -0.000001514 -0.000000385 -0.000000421 21 6 -0.000000904 -0.000000309 -0.000000247 22 6 -0.000001374 -0.000001915 -0.000000897 23 6 -0.000002528 -0.000003631 -0.000001672 24 6 -0.000003077 -0.000003770 -0.000001826 25 6 -0.000002614 -0.000002143 -0.000001164 26 6 0.000000207 0.000000917 0.000000339 27 6 -0.000000941 -0.000000500 -0.000000304 28 6 -0.000000949 -0.000000319 -0.000000278 29 6 0.000000190 0.000001175 0.000000450 30 6 0.000001364 0.000002561 0.000001161 31 6 0.000001419 0.000002353 0.000001098 32 1 0.000005584 -0.000005624 -0.000001116 33 1 0.000005864 0.000000808 0.000001230 34 1 -0.000001092 -0.000001000 -0.000000531 35 1 -0.000000043 0.000004092 0.000001460 36 1 -0.000000059 0.000003894 0.000001377 37 1 -0.000000088 0.000001036 0.000000357 38 1 -0.000000940 -0.000001815 -0.000000823 39 1 -0.000003903 -0.000005117 -0.000002442 40 1 -0.000003055 -0.000002227 -0.000001276 41 1 -0.000001775 -0.000001742 -0.000000901 42 1 0.000000132 0.000001261 0.000000479 43 1 0.000002253 0.000003805 0.000001709 44 1 0.000003496 0.000001980 0.000001260 45 1 0.000002606 0.000000031 0.000000413 46 1 -0.000004201 0.000001594 -0.000000105 47 1 -0.000004146 0.000004349 0.000000894 48 1 -0.000003447 0.000003124 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -2.36D-11 DEPred=-3.16D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.69438508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.014040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102074 6.705078 2 9 0 -1.702574 11.028463 3.033264 3 9 0 2.318842 9.176359 -0.076732 4 8 0 1.178289 8.316412 4.488241 5 7 0 1.080199 11.285407 4.982138 6 7 0 2.363770 11.070294 5.335521 7 7 0 2.163347 13.021399 4.213836 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013441 12.030588 10 6 0 2.969181 12.138499 4.854047 11 6 0 0.981863 12.445092 4.312197 12 6 0 0.046733 10.313285 5.239720 13 6 0 0.063703 9.133620 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259678 7.087759 3.486268 16 6 0 -1.426511 7.894096 5.823191 17 6 0 -2.170213 7.374786 8.071378 18 6 0 -0.876675 7.028130 7.795304 19 6 0 2.819455 4.524337 11.314593 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207130 6.275972 10.079606 22 6 0 0.688124 5.664690 10.935349 23 6 0 1.889298 5.153214 10.433607 24 6 0 2.179042 5.260857 9.070832 25 6 0 1.273950 5.871867 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175155 1.993055 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535663 0.152273 30 6 0 -0.609693 11.000294 0.959586 31 6 0 -0.701807 10.541710 2.258273 32 1 0 4.029085 12.288393 4.976042 33 1 0 0.044315 12.819359 3.936150 34 1 0 0.998556 7.859078 5.327153 35 1 0 -2.084888 8.972550 4.124020 36 1 0 -2.727204 7.231685 8.980919 37 1 0 -1.123440 6.682014 10.483728 38 1 0 0.467965 5.586138 11.989918 39 1 0 3.106840 4.864826 8.684373 40 1 0 1.491703 5.950090 7.168668 41 1 0 1.938784 8.470469 2.379799 42 1 0 0.529072 10.867664 -0.869150 43 1 0 -1.335778 11.712360 0.596515 44 1 0 -0.907791 10.831038 5.207129 45 1 0 0.197756 9.919868 6.242131 46 1 0 -0.407912 6.452239 3.720870 47 1 0 -2.174115 6.514478 3.626851 48 1 0 -1.195164 7.385551 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381498 3.407045 5.619118 3.011393 0.000000 6 N 6.197983 4.673039 5.734238 3.115625 1.348595 7 N 7.487617 4.506760 5.763461 4.814825 2.185673 8 N 2.551168 5.225255 7.393328 2.797032 4.522064 9 N 9.328763 12.570263 13.221952 9.008060 10.429978 10 C 7.361421 5.135438 5.788764 4.236680 2.076638 11 C 6.298614 3.293737 5.633367 4.137097 1.342893 12 C 3.966373 2.905168 5.892346 2.415086 1.442020 13 C 3.993394 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753265 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300227 17 C 1.712111 6.241044 9.475704 4.993795 5.949919 18 C 2.538531 6.273898 8.763285 4.101123 5.465132 19 C 8.172122 11.460053 12.314797 7.979496 9.425342 20 C 3.975685 7.546540 9.492245 4.775284 6.240494 21 C 4.688788 8.629801 10.860202 6.111149 7.261944 22 C 6.060153 9.845225 11.672917 6.988354 8.196761 23 C 6.749431 10.108668 11.262212 6.771908 8.244813 24 C 6.283861 9.207847 9.951313 5.598042 7.363428 25 C 4.971694 7.898491 8.994509 4.464892 6.312588 26 C 5.203094 2.364142 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603988 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780325 4.372408 31 C 5.528745 1.356124 4.054720 3.668715 3.338873 32 H 8.279832 6.181725 6.175776 4.913413 3.114795 33 H 6.212959 2.659724 5.877767 4.676241 2.126066 34 H 4.143976 4.754264 5.716673 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348358 4.012911 36 H 2.442867 7.130216 10.549188 6.050922 6.849760 37 H 4.411152 8.645024 11.383953 6.626846 7.504315 38 H 6.754001 10.702887 12.724758 8.014619 9.053478 39 H 7.106636 9.646549 9.796286 5.765439 7.683597 40 H 4.914378 7.286621 7.974258 3.589206 5.780645 41 H 6.502117 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586834 5.969254 5.892014 43 H 7.266495 2.557342 4.498978 5.744434 5.025229 44 H 3.697053 2.323004 6.408456 3.345426 2.051628 45 H 3.623198 3.890638 6.706701 2.570729 2.056935 46 H 4.224717 4.805286 5.410896 2.565157 5.211984 47 H 3.539188 4.577200 6.402250 3.902252 5.932043 48 H 4.648331 3.725417 4.679269 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685979 0.000000 9 N 9.802517 12.009859 7.607105 0.000000 10 C 1.318864 1.356005 6.148281 10.857528 0.000000 11 C 2.201574 1.318223 5.760068 11.721300 2.082555 12 C 2.439447 3.586973 3.289172 9.912122 3.467110 13 C 3.200931 4.418587 2.955141 9.963444 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692952 6.888726 3.133414 10.287255 6.727855 16 C 4.969133 6.462688 1.301350 8.865829 6.186785 17 C 6.457453 8.095963 2.300788 7.744513 7.710872 18 C 5.734990 7.614980 1.376318 6.843998 7.039707 19 C 8.877303 11.092849 6.465355 1.159306 9.986819 20 C 6.213899 8.285750 2.455674 5.377982 7.509303 21 C 7.218129 9.248092 3.729224 4.819468 8.471401 22 C 7.961559 10.073539 4.867494 3.501175 9.170369 23 C 7.824796 10.033394 5.070902 2.586476 9.005101 24 C 6.909141 9.155145 4.228730 3.501991 8.106020 25 C 6.045688 8.245135 2.849338 4.821079 7.314098 26 C 3.629077 4.166225 4.411394 11.314361 4.264341 27 C 4.008879 4.540349 5.169763 11.529886 4.474952 28 C 4.973221 4.961104 6.512327 12.854686 5.132535 29 C 5.561741 5.071190 7.179928 13.913669 5.583707 30 C 5.291048 4.729140 6.659036 13.743798 5.410238 31 C 4.375685 4.264058 5.336797 12.506181 4.771156 32 H 2.094341 2.144582 6.878298 10.883381 1.077380 33 H 3.224491 2.146679 6.089717 12.471063 3.140215 34 H 3.489382 5.407936 1.967710 8.146242 4.735044 35 H 5.065454 5.869306 3.314984 10.914990 6.008310 36 H 7.344512 8.953399 3.340411 7.705258 8.576520 37 H 7.610629 9.502754 4.075148 5.620155 8.843986 38 H 8.828989 10.891505 5.825490 3.482319 10.005507 39 H 7.090472 9.349094 4.862101 3.484374 8.221719 40 H 5.507942 7.693215 2.492084 5.632723 6.770290 41 H 3.959292 4.911729 4.922408 10.755413 4.542914 42 H 6.473416 5.757272 8.248439 14.921769 6.350128 43 H 6.046245 5.200238 7.413645 14.632967 6.069666 44 H 3.282810 3.900796 3.764377 10.636331 4.106706 45 H 2.614773 4.194881 2.694353 8.932836 3.811810 46 H 5.622788 7.071651 2.925228 9.532051 6.709873 47 H 6.653377 7.842076 3.442707 10.484576 7.719399 48 H 5.883879 6.795909 4.133234 11.228417 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055141 4.644127 4.772843 3.903955 4.683449 18 C 6.702960 4.263325 4.239466 3.656738 4.326435 19 C 10.730734 8.837647 8.883712 8.882134 9.192015 20 C 7.543908 5.242766 5.251222 4.912999 5.438427 21 C 8.528467 6.307840 6.508912 6.130992 6.725992 22 C 9.482946 7.379770 7.568371 7.321349 7.829934 23 C 9.563816 7.549692 7.587106 7.508780 7.869182 24 C 8.700062 6.689633 6.544535 6.558746 6.808063 25 C 7.654342 5.489419 5.290310 5.200558 5.507875 26 C 3.286686 2.527581 1.516864 2.516092 3.004560 27 C 4.015940 3.635035 2.525563 3.555352 3.568934 28 C 4.597010 4.770497 3.793369 4.696418 4.573076 29 C 4.611658 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698115 4.708379 5.895255 34 H 4.697014 2.633770 1.919648 2.483455 3.013870 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920464 5.584582 5.822670 4.937016 5.689072 37 H 8.702480 6.484988 6.814031 6.306307 7.010538 38 H 10.308091 8.251578 8.534813 8.253747 8.806343 39 H 9.005103 7.135517 6.874234 7.026171 7.143403 40 H 7.113678 4.984602 4.556742 4.566843 4.735447 41 H 4.521890 3.892939 2.721754 3.781077 3.655997 42 H 5.435039 6.152908 5.413376 6.115616 6.037961 43 H 4.440118 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180244 4.173881 2.771184 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236185 2.805013 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828743 7.189092 6.532472 10.539375 7.366110 28 C 6.072040 8.467760 7.876907 11.882602 8.742264 29 C 6.522584 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560072 11.429130 7.715334 32 H 7.056276 8.494465 7.725613 10.095594 8.029956 33 H 5.475624 7.186627 7.019945 11.443348 8.012824 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719394 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580873 2.144141 41 H 4.849161 7.104818 6.271750 9.807043 6.924377 42 H 7.579831 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557686 9.809166 44 H 3.045361 4.662971 4.600188 9.537712 5.744853 45 H 2.630116 3.928214 3.453824 7.855886 4.313814 46 H 2.745223 4.783693 4.141545 8.473331 5.015216 47 H 2.699290 4.527026 4.395815 9.380714 5.560382 48 H 3.427760 5.713927 5.375396 10.150843 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002527 7.889287 6.678364 27 C 8.708340 9.621394 9.373711 8.144680 7.051946 28 C 10.085288 11.002945 10.737476 9.490127 8.418092 29 C 10.820780 11.835260 11.697759 10.510046 9.360671 30 C 10.278912 11.387223 11.410099 10.320392 9.088989 31 C 8.922695 10.050318 10.128465 9.088326 7.828922 32 H 8.952156 9.515714 9.234419 8.341237 7.701100 33 H 8.978930 10.029584 10.217176 9.383654 8.255839 34 H 5.152253 6.030221 5.847307 4.707381 3.523101 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289016 9.090324 8.710365 7.424908 6.429672 42 H 11.895414 12.901257 12.738032 11.530911 10.401182 43 H 10.988957 12.147509 12.255280 11.215610 9.954353 44 H 6.706756 7.877220 8.208377 7.448735 6.200836 45 H 5.307365 6.353999 6.568925 5.799434 4.633503 46 H 6.364347 7.339634 7.212869 6.060843 4.841171 47 H 6.750109 7.894853 8.043401 7.082265 5.781782 48 H 7.781489 8.868909 8.852949 7.736324 6.466769 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146367 5.145836 5.725086 6.274675 6.269719 33 H 3.384818 4.294046 4.722384 4.435492 3.549177 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235089 8.257739 9.529635 9.937886 9.111972 37 H 8.324821 9.154261 10.513475 11.134161 10.469993 38 H 10.034888 10.648209 12.030636 12.830823 12.334612 39 H 8.106738 8.179953 9.477244 10.591418 10.541770 40 H 5.850907 6.104233 7.452412 8.450289 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360030 3.612582 4.717625 5.485752 5.324491 47 H 3.996328 4.612015 5.523564 5.913399 5.448327 48 H 2.664192 3.039430 3.796016 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728744 0.000000 33 H 2.925688 4.152312 0.000000 34 H 4.416534 5.378310 5.239261 0.000000 35 H 2.802889 7.007241 4.400765 3.492131 0.000000 36 H 7.762246 9.341134 8.022038 5.255941 5.199293 37 H 9.095776 9.397586 9.049941 5.699002 6.827652 38 H 10.983213 10.334228 10.833381 7.059761 8.936286 39 H 9.382301 8.349347 9.757011 4.968031 8.038922 40 H 7.071524 7.170775 7.728581 2.697890 5.585441 41 H 3.358203 5.068173 4.992403 3.153525 4.414106 42 H 3.376697 6.959513 5.209128 6.904069 5.946090 43 H 2.129267 6.949375 3.779321 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532862 2.452072 45 H 4.131226 4.678886 3.707848 2.392765 3.254884 46 H 4.353084 7.437949 6.386788 2.556852 3.053973 47 H 4.501033 8.581265 6.690936 3.842502 2.509434 48 H 3.199723 7.599718 5.770376 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845873 10.140861 7.356132 5.430052 42 H 10.993067 12.212219 13.901578 11.573623 9.471837 43 H 9.607848 11.095335 13.061153 11.490823 9.186490 44 H 5.523322 6.715907 8.683772 7.987751 5.781769 45 H 4.825213 5.497309 7.203561 6.323035 4.276904 46 H 5.801273 6.804486 8.360290 6.285676 3.968375 47 H 5.430133 6.938931 8.819484 7.495890 5.128472 48 H 6.718471 8.073492 9.858022 7.989847 5.623887 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373233 6.437561 6.188004 4.651099 4.329901 47 H 4.721968 6.816999 6.074844 4.767971 4.905319 48 H 3.316994 5.104602 4.705758 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769022008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370549964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000010 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2323 80. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000004743 0.000001710 2 9 0.000002523 0.000003797 0.000001770 3 9 -0.000002011 -0.000001743 -0.000000974 4 8 -0.000000805 -0.000001151 -0.000000584 5 7 0.000004142 -0.000000933 0.000000190 6 7 0.000003984 -0.000003115 -0.000000471 7 7 0.000006401 -0.000002528 0.000000121 8 7 -0.000001343 0.000001042 0.000000267 9 7 -0.000003385 -0.000006663 -0.000002872 10 6 0.000005195 -0.000004025 -0.000000572 11 6 0.000005362 -0.000000710 0.000000633 12 6 0.000002611 0.000000366 0.000000597 13 6 0.000000206 0.000000774 0.000000318 14 6 -0.000000899 0.000002707 0.000000747 15 6 -0.000003315 0.000002989 0.000000612 16 6 -0.000000566 0.000002554 0.000000902 17 6 -0.000000358 0.000003199 0.000001045 18 6 -0.000000970 0.000001343 0.000000198 19 6 -0.000003051 -0.000005220 -0.000002547 20 6 -0.000001531 -0.000000400 -0.000000372 21 6 -0.000000956 -0.000000313 -0.000000278 22 6 -0.000001289 -0.000001978 -0.000000973 23 6 -0.000002447 -0.000003674 -0.000001626 24 6 -0.000003071 -0.000003768 -0.000001681 25 6 -0.000002595 -0.000002144 -0.000001155 26 6 0.000000347 0.000000847 0.000000449 27 6 -0.000000812 -0.000000585 -0.000000421 28 6 -0.000001074 -0.000000300 -0.000000139 29 6 0.000000256 0.000001172 0.000000433 30 6 0.000001415 0.000002583 0.000001044 31 6 0.000001222 0.000002501 0.000001066 32 1 0.000005584 -0.000005620 -0.000001149 33 1 0.000005799 0.000000878 0.000001260 34 1 -0.000001118 -0.000000993 -0.000000526 35 1 -0.000000090 0.000004134 0.000001445 36 1 -0.000000048 0.000003893 0.000001370 37 1 -0.000000092 0.000001011 0.000000349 38 1 -0.000000969 -0.000001828 -0.000000805 39 1 -0.000003916 -0.000005066 -0.000002442 40 1 -0.000003042 -0.000002199 -0.000001277 41 1 -0.000001795 -0.000001728 -0.000000906 42 1 0.000000125 0.000001264 0.000000498 43 1 0.000002264 0.000003800 0.000001735 44 1 0.000003418 0.000002047 0.000001223 45 1 0.000002594 -0.000000006 0.000000447 46 1 -0.000004181 0.000001592 -0.000000118 47 1 -0.000004158 0.000004326 0.000000912 48 1 -0.000003452 0.000003130 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006663 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000057 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.27D-11 DEPred=-4.01D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.89828115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 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-0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.234462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902098 8.101984 6.705043 2 9 0 -1.702546 11.028499 3.033308 3 9 0 2.318795 9.176362 -0.076765 4 8 0 1.178276 8.316361 4.488204 5 7 0 1.080246 11.285364 4.982134 6 7 0 2.363830 11.070212 5.335444 7 7 0 2.163391 13.021363 4.213842 8 7 0 -0.479516 7.325998 6.511641 9 7 0 3.574675 4.013569 12.030652 10 6 0 2.969239 12.138421 4.853978 11 6 0 0.981899 12.445076 4.312242 12 6 0 0.046773 10.313251 5.239728 13 6 0 0.063705 9.133599 4.237814 14 6 0 -1.257063 8.317694 4.394701 15 6 0 -1.259725 7.087774 3.486249 16 6 0 -1.426520 7.894081 5.823183 17 6 0 -2.170250 7.374698 8.071343 18 6 0 -0.876691 7.028100 7.795292 19 6 0 2.819472 4.524436 11.314640 20 6 0 0.069469 6.386036 8.712875 21 6 0 -0.207185 6.275905 10.079593 22 6 0 0.688077 5.664655 10.935350 23 6 0 1.889305 5.153279 10.433639 24 6 0 2.179095 5.260986 9.070878 25 6 0 1.273994 5.871963 8.223283 26 6 0 0.190965 9.630618 2.810350 27 6 0 1.220295 9.175145 1.993034 28 6 0 1.315243 9.632011 0.691707 29 6 0 0.419259 10.535705 0.152285 30 6 0 -0.609689 11.000343 0.959618 31 6 0 -0.701799 10.541738 2.258297 32 1 0 4.029152 12.288289 4.975923 33 1 0 0.044340 12.819381 3.936260 34 1 0 0.998554 7.859041 5.327125 35 1 0 -2.084892 8.972572 4.124035 36 1 0 -2.727253 7.231565 8.980872 37 1 0 -1.123539 6.681870 10.483694 38 1 0 0.467882 5.586053 11.989908 39 1 0 3.106935 4.865033 8.684442 40 1 0 1.491784 5.950235 7.168711 41 1 0 1.938749 8.470437 2.379758 42 1 0 0.529055 10.867721 -0.869132 43 1 0 -1.335761 11.712432 0.596567 44 1 0 -0.907744 10.831019 5.207163 45 1 0 0.197811 9.919819 6.242131 46 1 0 -0.407958 6.452243 3.720820 47 1 0 -2.174164 6.514498 3.626847 48 1 0 -1.195235 7.385579 2.441251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846138 0.000000 3 F 8.625829 5.410559 0.000000 4 O 4.648632 4.215631 4.783233 0.000000 5 N 5.381578 3.407027 5.619106 3.011404 0.000000 6 N 6.198078 4.673007 5.734170 3.115614 1.348595 7 N 7.487693 4.506733 5.763461 4.814848 2.185673 8 N 2.551169 5.225238 7.393340 2.797033 4.522038 9 N 9.328763 12.570223 13.221997 9.008067 10.429898 10 C 7.361512 5.135401 5.788705 4.236683 2.076638 11 C 6.298681 3.293723 5.633397 4.137126 1.342892 12 C 3.966446 2.905165 5.892342 2.415089 1.442021 13 C 3.993424 2.856768 4.868557 1.404579 2.493484 14 C 2.844354 3.065992 5.789480 2.437133 3.822977 15 C 3.753218 3.991311 5.464711 2.908125 5.033180 16 C 1.731540 4.205255 7.104999 2.957271 4.300237 17 C 1.712110 6.241058 9.475715 4.993820 5.949978 18 C 2.538531 6.273892 8.763301 4.101139 5.465140 19 C 8.172123 11.460015 12.314836 7.979502 9.425268 20 C 3.975686 7.546521 9.492268 4.775296 6.240474 21 C 4.688785 8.629796 10.860240 6.111186 7.261972 22 C 6.060150 9.845210 11.672960 6.988386 8.196764 23 C 6.749432 10.108635 11.262248 6.771916 8.244753 24 C 6.283865 9.207801 9.951334 5.598023 7.363316 25 C 4.971699 7.898449 8.994524 4.464870 6.312488 26 C 5.203114 2.364142 3.615168 2.348881 2.871524 27 C 6.352072 3.613875 2.343239 2.639156 3.661606 28 C 7.502477 4.066980 1.343608 4.020333 4.603972 29 C 7.739060 3.611814 2.347022 4.929683 4.932173 30 C 6.831218 2.344210 3.602363 4.780324 4.372385 31 C 5.528767 1.356124 4.054720 3.668714 3.338854 32 H 8.279930 6.181682 6.175684 4.913408 3.114795 33 H 6.213010 2.659735 5.877848 4.676284 2.126067 34 H 4.144003 4.754261 5.716677 0.972230 3.444616 35 H 2.843827 2.358539 6.089393 3.348357 4.012909 36 H 2.442866 7.130235 10.549200 6.050951 6.849835 37 H 4.411145 8.645038 11.383999 6.626901 7.504398 38 H 6.753996 10.702880 12.724810 8.014662 9.053509 39 H 7.106641 9.646489 9.796299 5.765398 7.683437 40 H 4.914388 7.286568 7.974256 3.589145 5.780492 41 H 6.502126 4.497759 2.584041 2.246687 3.928511 42 H 8.763005 4.498326 2.586835 5.969252 5.891991 43 H 7.266514 2.557343 4.498979 5.744433 5.025203 44 H 3.697124 2.323006 6.408458 3.345427 2.051626 45 H 3.623293 3.890639 6.706694 2.570729 2.056938 46 H 4.224685 4.805283 5.410883 2.565142 5.211979 47 H 3.539108 4.577217 6.402261 3.902243 5.932044 48 H 4.648283 3.725421 4.679286 3.269545 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846358 6.685956 0.000000 9 N 9.802456 12.009770 7.607110 0.000000 10 C 1.318864 1.356005 6.148266 10.857459 0.000000 11 C 2.201574 1.318223 5.760039 11.721205 2.082555 12 C 2.439448 3.586974 3.289137 9.912050 3.467111 13 C 3.200912 4.418593 2.955131 9.963430 4.225014 14 C 4.644590 5.818652 2.463631 10.008942 5.715813 15 C 5.692933 6.888729 3.133445 10.287321 6.727842 16 C 4.969150 6.462698 1.301349 8.865832 6.186799 17 C 6.457542 8.096022 2.300788 7.744512 7.710956 18 C 5.735024 7.614991 1.376318 6.843999 7.039737 19 C 8.877250 11.092769 6.465359 1.159305 9.986759 20 C 6.213906 8.285732 2.455676 5.377983 7.509306 21 C 7.218201 9.248127 3.729227 4.819467 8.471470 22 C 7.961603 10.073547 4.867498 3.501174 9.170410 23 C 7.824759 10.033331 5.070906 2.586476 9.005059 24 C 6.909030 9.155025 4.228733 3.501992 8.105905 25 C 6.045589 8.245033 2.849339 4.821080 7.313999 26 C 3.629032 4.166222 4.411391 11.314357 4.264305 27 C 4.008823 4.540354 5.169769 11.529906 4.474909 28 C 4.973153 4.961098 6.512333 12.854711 5.132474 29 C 5.561672 5.071167 7.179932 13.913680 5.583638 30 C 5.290988 4.729108 6.659033 13.743788 5.410174 31 C 4.375637 4.264036 5.336790 12.506164 4.771108 32 H 2.094341 2.144581 6.878288 10.883324 1.077380 33 H 3.224492 2.146678 6.089685 12.470957 3.140214 34 H 3.489365 5.407940 1.967715 8.146246 4.735036 35 H 5.065445 5.869300 3.314981 10.914989 6.008299 36 H 7.344623 8.953476 3.340410 7.705254 8.576626 37 H 7.610766 9.502848 4.075153 5.620153 8.844121 38 H 8.829071 10.891546 5.825493 3.482317 10.005589 39 H 7.090292 9.348917 4.862103 3.484378 8.221533 40 H 5.507766 7.693059 2.492085 5.632723 6.770119 41 H 3.959243 4.911746 4.922419 10.755449 4.542883 42 H 6.473343 5.757244 8.248444 14.921784 6.350053 43 H 6.046187 5.200196 7.413640 14.632948 6.069599 44 H 3.282814 3.900790 3.764334 10.636244 4.106706 45 H 2.614789 4.194881 2.694312 8.932747 3.811820 46 H 5.622763 7.071650 2.925278 9.532146 6.709853 47 H 6.653362 7.842081 3.442731 10.484642 7.719388 48 H 5.883861 6.795918 4.133265 11.228495 6.764141 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437223 1.547804 0.000000 14 C 4.696279 2.529092 1.560366 0.000000 15 C 5.865819 3.896836 2.549846 1.529051 0.000000 16 C 5.366096 2.891954 2.504111 1.499575 2.477744 17 C 7.055184 4.644171 4.772864 3.903953 4.683426 18 C 6.702957 4.263322 4.239472 3.656741 4.326445 19 C 10.730647 8.837579 8.883699 8.882145 9.192076 20 C 7.543876 5.242736 5.251220 4.913005 5.438457 21 C 8.528477 6.307848 6.508930 6.130998 6.726006 22 C 9.482932 7.379758 7.568382 7.321357 7.829962 23 C 9.563744 7.549632 7.587095 7.508790 7.869237 24 C 8.699945 6.689536 6.544503 6.558756 6.808137 25 C 7.654240 5.489327 5.290278 5.200567 5.507942 26 C 3.286705 2.527579 1.516863 2.516092 3.004562 27 C 4.015969 3.635032 2.525562 3.555352 3.568936 28 C 4.597034 4.770492 3.793367 4.696419 4.573081 29 C 4.611670 5.105909 4.334035 5.072250 5.081587 30 C 3.982523 4.384333 3.832070 4.406302 4.702618 31 C 3.267449 3.082449 2.547025 3.133514 3.707967 32 H 3.122628 4.453057 5.120708 6.636830 7.565495 33 H 1.077257 2.824840 3.698148 4.708397 5.895287 34 H 4.697019 2.633756 1.919646 2.483462 3.013885 35 H 4.636692 2.754303 2.157624 1.089691 2.154097 36 H 7.920519 5.584637 5.822695 4.937013 5.689042 37 H 8.702542 6.485039 6.814069 6.306313 7.010531 38 H 10.308102 8.251585 8.534834 8.253754 8.806362 39 H 9.004942 7.135386 6.874185 7.026182 7.143495 40 H 7.113534 4.984470 4.556685 4.566854 4.735539 41 H 4.521925 3.892938 2.721754 3.781077 3.655997 42 H 5.435049 6.152902 5.413375 6.115619 6.037970 43 H 4.440107 5.042623 4.676276 5.094729 5.453761 44 H 2.641366 1.086392 2.182793 2.664380 4.134891 45 H 3.273559 1.087388 2.157177 2.845428 4.211862 46 H 6.180253 4.173876 2.771176 2.157545 1.088315 47 H 6.752944 4.686626 3.498717 2.163836 1.088399 48 H 5.817133 4.236192 2.805021 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714053 3.015632 2.496410 3.708590 1.398779 22 C 5.964571 4.392814 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835229 6.192137 5.723865 10.261826 6.736606 27 C 4.828747 7.189106 6.532484 10.539393 7.366124 28 C 6.072043 8.467771 7.876919 11.882623 8.742279 29 C 6.522588 8.911173 8.508721 12.903276 9.519758 30 C 5.828409 8.133713 7.910528 12.685543 9.047988 31 C 4.499302 6.780708 6.560073 11.429113 7.715328 32 H 7.056293 8.494562 7.725654 10.095547 8.029974 33 H 5.475627 7.186647 7.019926 11.443249 8.012778 34 H 2.475537 4.219791 3.209183 7.091239 3.807393 35 H 2.117475 4.259311 4.326528 9.774635 5.691124 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719384 2.721822 4.570812 2.155594 38 H 6.851587 5.051152 4.634887 2.667019 3.396711 39 H 6.157447 5.875627 4.619386 2.667693 3.397125 40 H 3.755726 4.031666 2.676579 4.580872 2.144142 41 H 4.849165 7.104834 6.271766 9.807075 6.924400 42 H 7.579835 9.970936 9.580765 13.925789 10.588276 43 H 6.473450 8.682430 8.600893 13.557667 9.809160 44 H 3.045359 4.663003 4.600170 9.537630 5.744809 45 H 2.630131 3.928279 3.453825 7.855801 4.313777 46 H 2.745231 4.783685 4.141575 8.473420 5.015270 47 H 2.699279 4.526975 4.395811 9.380773 5.560402 48 H 3.427759 5.713905 5.375408 10.150913 6.475479 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015890 9.054921 9.002524 7.889268 6.678344 27 C 8.708370 9.621424 9.373728 8.144680 7.051943 28 C 10.085317 11.002975 10.737496 9.490132 8.418094 29 C 10.820802 11.835281 11.697768 10.510042 9.360666 30 C 10.278923 11.387229 11.410092 10.320372 9.088970 31 C 8.922703 10.050320 10.128451 9.088298 7.828896 32 H 8.952248 9.515780 9.234391 8.341124 7.701006 33 H 8.978913 10.029544 10.217091 9.383540 8.255740 34 H 5.152288 6.030249 5.847313 4.707362 3.523078 35 H 6.801945 8.063850 8.378087 7.511905 6.140010 36 H 2.910535 4.235525 5.267107 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289057 9.090366 8.710395 7.424920 6.429678 42 H 11.895436 12.901278 12.738044 11.530912 10.401181 43 H 10.988962 12.147508 12.255265 11.215584 9.954331 44 H 6.706743 7.877187 8.208304 7.448633 6.200742 45 H 5.307376 6.353982 6.568851 5.799312 4.633387 46 H 6.364385 7.339689 7.212951 6.060946 4.841267 47 H 6.750100 7.894863 8.043451 7.082346 5.781857 48 H 7.781509 8.868943 8.853011 7.736404 6.466840 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376861 1.387951 0.000000 31 C 1.389940 2.373265 2.711137 2.385811 1.380352 32 H 5.146319 5.145773 5.725000 6.274581 6.269638 33 H 3.384876 4.294119 4.722461 4.435561 3.549232 34 H 3.181955 3.591303 4.973009 5.854834 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037526 36 H 7.235108 8.257755 9.529647 9.937898 9.111986 37 H 8.324856 9.154304 10.513515 11.134194 10.470018 38 H 10.034912 10.648248 12.030675 12.830850 12.334626 39 H 8.106703 8.179940 9.477239 10.591403 10.541738 40 H 5.850868 6.104210 7.452397 8.450271 8.274819 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896578 3.396267 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443952 4.433378 5.669100 6.124914 5.452021 46 H 3.360019 3.612568 4.717613 5.485744 5.324486 47 H 3.996336 4.612021 5.523576 5.913419 5.448349 48 H 2.664204 3.039446 3.796033 4.215359 3.950269 31 32 33 34 35 31 C 0.000000 32 H 5.728685 0.000000 33 H 2.925737 4.152311 0.000000 34 H 4.416534 5.378300 5.239275 0.000000 35 H 2.802892 7.007227 4.400775 3.492136 0.000000 36 H 7.762263 9.341257 8.022065 5.255971 5.199288 37 H 9.095801 9.397750 9.049965 5.699053 6.827648 38 H 10.983224 10.334340 10.833358 7.059799 8.936281 39 H 9.382259 8.349151 9.756863 4.967991 8.038922 40 H 7.071483 7.170598 7.728454 2.697824 5.585444 41 H 3.358204 5.068121 4.992474 3.153530 4.414105 42 H 3.376697 6.959409 5.209196 6.904071 5.946094 43 H 2.129267 6.949292 3.779360 6.532674 4.528914 44 H 2.970170 5.152675 2.544650 3.532848 2.452074 45 H 4.131224 4.678900 3.707836 2.392746 3.254895 46 H 4.353078 7.437921 6.386817 2.556868 3.053972 47 H 4.501050 8.581247 6.690967 3.842509 2.509440 48 H 3.199734 7.599694 5.770425 3.655837 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265511 0.000000 38 H 4.687312 2.449921 0.000000 39 H 6.302864 4.943188 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178086 8.845923 10.140913 7.356130 5.430034 42 H 10.993078 12.212251 13.901607 11.573613 9.471824 43 H 9.607861 11.095353 13.061158 11.490785 9.186458 44 H 5.523365 6.715935 8.683757 7.987622 5.781648 45 H 4.825289 5.497375 7.203569 6.322875 4.276741 46 H 5.801260 6.804502 8.360334 6.285798 3.968499 47 H 5.430071 6.938888 8.819478 7.496000 5.128584 48 H 6.718440 8.073489 9.858047 7.989947 5.623981 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477667 7.181804 6.118635 1.767398 0.000000 46 H 3.373217 6.437554 6.188001 4.651094 4.329902 47 H 4.721968 6.817021 6.074869 4.767973 4.905322 48 H 3.317010 5.104619 4.705769 4.427638 4.775944 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770079154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371607147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000038 -0.000032 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1993 1019. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3557 3309. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 0.000004677 0.000001691 2 9 0.000002548 0.000003716 0.000001770 3 9 -0.000002328 -0.000001588 -0.000000721 4 8 -0.000001024 -0.000000771 -0.000000369 5 7 0.000003964 -0.000001516 0.000000679 6 7 0.000003739 -0.000003134 -0.000000770 7 7 0.000006040 -0.000002553 0.000000085 8 7 -0.000000973 0.000000865 0.000000119 9 7 -0.000003203 -0.000006701 -0.000002916 10 6 0.000005370 -0.000003890 -0.000000500 11 6 0.000005756 -0.000000453 0.000000494 12 6 0.000002784 0.000000956 0.000000621 13 6 0.000000564 0.000000317 0.000000442 14 6 -0.000000931 0.000002861 0.000000955 15 6 -0.000003344 0.000002885 0.000000257 16 6 -0.000001306 0.000002871 0.000000696 17 6 -0.000000265 0.000003338 0.000001308 18 6 -0.000001137 0.000001277 0.000000237 19 6 -0.000003250 -0.000005289 -0.000002278 20 6 -0.000001542 -0.000000373 -0.000000349 21 6 -0.000000934 -0.000000274 -0.000000189 22 6 -0.000001584 -0.000001804 -0.000000767 23 6 -0.000002261 -0.000003735 -0.000001798 24 6 -0.000003082 -0.000003737 -0.000001969 25 6 -0.000002500 -0.000002149 -0.000001221 26 6 0.000000079 0.000000816 0.000000167 27 6 -0.000000989 -0.000000408 -0.000000302 28 6 -0.000000383 -0.000000514 -0.000000716 29 6 -0.000000037 0.000001165 0.000000607 30 6 0.000001278 0.000002621 0.000001171 31 6 0.000001536 0.000002382 0.000000990 32 1 0.000005577 -0.000005655 -0.000001046 33 1 0.000005821 0.000000693 0.000001086 34 1 -0.000001141 -0.000001016 -0.000000514 35 1 0.000000050 0.000004052 0.000001438 36 1 -0.000000113 0.000003881 0.000001375 37 1 -0.000000048 0.000001007 0.000000348 38 1 -0.000000942 -0.000001826 -0.000000794 39 1 -0.000003902 -0.000005144 -0.000002446 40 1 -0.000003086 -0.000002247 -0.000001273 41 1 -0.000001833 -0.000001747 -0.000000878 42 1 0.000000162 0.000001269 0.000000414 43 1 0.000002287 0.000003791 0.000001700 44 1 0.000003416 0.000001853 0.000001355 45 1 0.000002633 0.000000066 0.000000401 46 1 -0.000004181 0.000001562 -0.000000015 47 1 -0.000004114 0.000004453 0.000000846 48 1 -0.000003422 0.000003151 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000095 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 6.32D-11 DEPred=-5.23D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.58000037D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46074 0.53926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05678 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15020 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 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0.00000 0.00002 -0.85903 D7 -2.94174 0.00000 0.00002 0.00000 0.00002 -2.94173 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07627 D10 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13762 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 -0.00000 -0.00000 -0.00000 -0.00000 -3.07224 D13 0.08154 -0.00000 -0.00000 -0.00000 -0.00001 0.08153 D14 -1.35373 -0.00000 -0.00002 0.00000 -0.00002 -1.35375 D15 2.79102 -0.00000 -0.00002 0.00000 -0.00002 2.79100 D16 0.74366 -0.00000 -0.00002 0.00000 -0.00002 0.74363 D17 1.70190 -0.00000 -0.00002 0.00000 -0.00002 1.70188 D18 -0.43654 -0.00000 -0.00002 0.00000 -0.00002 -0.43656 D19 -2.48390 -0.00000 -0.00002 0.00000 -0.00002 -2.48392 D20 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 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-0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.167615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102034 6.705063 2 9 0 -1.702560 11.028480 3.033284 3 9 0 2.318820 9.176357 -0.076747 4 8 0 1.178283 8.316390 4.488225 5 7 0 1.080221 11.285388 4.982135 6 7 0 2.363798 11.070258 5.335484 7 7 0 2.163367 13.021383 4.213836 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574663 4.013497 12.030616 10 6 0 2.969208 12.138465 4.854013 11 6 0 0.981879 12.445086 4.312216 12 6 0 0.046752 10.313271 5.239723 13 6 0 0.063705 9.133611 4.237819 14 6 0 -1.257056 8.317694 4.394704 15 6 0 -1.259700 7.087767 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170229 7.374747 8.071363 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819462 4.524380 11.314614 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207158 6.275936 10.079599 22 6 0 0.688100 5.664667 10.935348 23 6 0 1.889301 5.153242 10.433621 24 6 0 2.179069 5.260921 9.070854 25 6 0 1.273973 5.871916 8.223267 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220308 9.175149 1.993046 28 6 0 1.315259 9.632003 0.691714 29 6 0 0.419267 10.535680 0.152278 30 6 0 -0.609691 11.000315 0.959600 31 6 0 -0.701803 10.541723 2.258284 32 1 0 4.029116 12.288347 4.975985 33 1 0 0.044326 12.819369 3.936198 34 1 0 0.998554 7.859062 5.327141 35 1 0 -2.084889 8.972562 4.124028 36 1 0 -2.727226 7.231632 8.980898 37 1 0 -1.123490 6.681937 10.483712 38 1 0 0.467922 5.586087 11.989911 39 1 0 3.106888 4.864930 8.684406 40 1 0 1.491745 5.950166 7.168690 41 1 0 1.938767 8.470453 2.379781 42 1 0 0.529064 10.867686 -0.869143 43 1 0 -1.335769 11.712392 0.596538 44 1 0 -0.907769 10.831030 5.207145 45 1 0 0.197783 9.919848 6.242131 46 1 0 -0.407936 6.452240 3.720850 47 1 0 -2.174140 6.514491 3.626848 48 1 0 -1.195194 7.385566 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381535 3.407036 5.619113 3.011398 0.000000 6 N 6.198027 4.673023 5.734207 3.115620 1.348595 7 N 7.487652 4.506746 5.763462 4.814836 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522053 9 N 9.328763 12.570245 13.221970 9.008062 10.429944 10 C 7.361464 5.135420 5.788737 4.236682 2.076638 11 C 6.298645 3.293729 5.633382 4.137111 1.342893 12 C 3.966407 2.905166 5.892345 2.415087 1.442020 13 C 3.993408 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753244 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949947 18 C 2.538531 6.273896 8.763292 4.101130 5.465137 19 C 8.172122 11.460036 12.314814 7.979498 9.425310 20 C 3.975686 7.546532 9.492254 4.775289 6.240486 21 C 4.688787 8.629801 10.860220 6.111167 7.261962 22 C 6.060152 9.845220 11.672937 6.988369 8.196768 23 C 6.749431 10.108654 11.262228 6.771911 8.244788 24 C 6.283863 9.207825 9.951320 5.598031 7.363375 25 C 4.971697 7.898470 8.994513 4.464879 6.312540 26 C 5.203103 2.364142 3.615168 2.348882 2.871529 27 C 6.352067 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343608 4.020335 4.603981 29 C 7.739054 3.611813 2.347022 4.929685 4.932185 30 C 6.831209 2.344210 3.602362 4.780324 4.372397 31 C 5.528755 1.356124 4.054720 3.668715 3.338864 32 H 8.279877 6.181704 6.175734 4.913411 3.114795 33 H 6.212982 2.659727 5.877805 4.676261 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549193 6.050935 6.849796 37 H 4.411149 8.645035 11.383976 6.626873 7.504362 38 H 6.753999 10.702888 12.724783 8.014640 9.053500 39 H 7.106638 9.646519 9.796288 5.765416 7.683520 40 H 4.914383 7.286593 7.974253 3.589173 5.780568 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892003 43 H 7.266504 2.557343 4.498978 5.744434 5.025217 44 H 3.697085 2.323005 6.408458 3.345426 2.051628 45 H 3.623242 3.890639 6.706698 2.570729 2.056936 46 H 4.224700 4.805285 5.410892 2.565152 5.211983 47 H 3.539152 4.577205 6.402252 3.902249 5.932043 48 H 4.648310 3.725418 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802492 12.009822 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857500 0.000000 11 C 2.201574 1.318223 5.760055 11.721259 2.082555 12 C 2.439447 3.586973 3.289157 9.912090 3.467110 13 C 3.200922 4.418590 2.955136 9.963437 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692943 6.888727 3.133428 10.287285 6.727849 16 C 4.969142 6.462693 1.301349 8.865831 6.186792 17 C 6.457495 8.095991 2.300788 7.744513 7.710912 18 C 5.735007 7.614987 1.376318 6.843999 7.039722 19 C 8.877282 11.092816 6.465357 1.159306 9.986795 20 C 6.213905 8.285744 2.455675 5.377983 7.509307 21 C 7.218169 9.248115 3.729226 4.819467 8.471440 22 C 7.961586 10.073550 4.867496 3.501174 9.170395 23 C 7.824782 10.033368 5.070904 2.586476 9.005085 24 C 6.909089 9.155089 4.228731 3.501991 8.105966 25 C 6.045640 8.245086 2.849338 4.821079 7.314050 26 C 3.629056 4.166223 4.411392 11.314359 4.264324 27 C 4.008853 4.540352 5.169765 11.529894 4.474933 28 C 4.973189 4.961102 6.512329 12.854696 5.132507 29 C 5.561709 5.071180 7.179929 13.913673 5.583675 30 C 5.291020 4.729125 6.659034 13.743793 5.410208 31 C 4.375662 4.264047 5.336794 12.506173 4.771133 32 H 2.094341 2.144582 6.878295 10.883359 1.077380 33 H 3.224491 2.146679 6.089703 12.471017 3.140215 34 H 3.489376 5.407939 1.967711 8.146243 4.735041 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344564 8.953436 3.340411 7.705257 8.576570 37 H 7.610702 9.502807 4.075151 5.620154 8.844059 38 H 8.829036 10.891534 5.825492 3.482318 10.005555 39 H 7.090385 9.349008 4.862102 3.484376 8.221629 40 H 5.507854 7.693136 2.492083 5.632723 6.770204 41 H 3.959270 4.911738 4.922412 10.755428 4.542900 42 H 6.473382 5.757259 8.248441 14.921775 6.350094 43 H 6.046218 5.200218 7.413643 14.632958 6.069634 44 H 3.282812 3.900793 3.764357 10.636292 4.106707 45 H 2.614780 4.194881 2.694336 8.932797 3.811815 46 H 5.622779 7.071653 2.925250 9.532092 6.709866 47 H 6.653370 7.842077 3.442721 10.484610 7.719394 48 H 5.883868 6.795910 4.133248 11.228451 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055162 4.644148 4.772852 3.903954 4.683438 18 C 6.702960 4.263324 4.239469 3.656740 4.326440 19 C 10.730697 8.837617 8.883706 8.882139 9.192043 20 C 7.543895 5.242753 5.251221 4.913002 5.438441 21 C 8.528478 6.307848 6.508922 6.130995 6.725998 22 C 9.482946 7.379769 7.568377 7.321354 7.829946 23 C 9.563785 7.549666 7.587101 7.508784 7.869208 24 C 8.700007 6.689587 6.544518 6.558750 6.808098 25 C 7.654293 5.489375 5.290293 5.200561 5.507907 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015954 3.635034 2.525562 3.555352 3.568934 28 C 4.597022 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565506 33 H 1.077258 2.824838 3.698129 4.708386 5.895268 34 H 4.697017 2.633764 1.919647 2.483458 3.013877 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920490 5.584608 5.822681 4.937015 5.689058 37 H 8.702518 6.485018 6.814052 6.306311 7.010534 38 H 10.308104 8.251587 8.534825 8.253751 8.806351 39 H 9.005025 7.135453 6.874208 7.026175 7.143446 40 H 7.113605 4.984536 4.556711 4.566847 4.735491 41 H 4.521907 3.892939 2.721754 3.781076 3.655997 42 H 5.435044 6.152906 5.413376 6.115616 6.037963 43 H 4.440112 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882611 8.742270 29 C 6.522586 8.911167 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780701 6.560072 11.429122 7.715331 32 H 7.056285 8.494511 7.725634 10.095577 8.029967 33 H 5.475625 7.186637 7.019937 11.443305 8.012804 34 H 2.475531 4.219775 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676576 4.580872 2.144142 41 H 4.849162 7.104825 6.271757 9.807057 6.924387 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600893 13.557677 9.809164 44 H 3.045360 4.662986 4.600180 9.537676 5.744833 45 H 2.630124 3.928245 3.453826 7.855849 4.313799 46 H 2.745225 4.783687 4.141557 8.473370 5.015239 47 H 2.699287 4.527005 4.395816 9.380744 5.560394 48 H 3.427759 5.713918 5.375401 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889277 6.678352 27 C 8.708355 9.621408 9.373718 8.144677 7.051942 28 C 10.085302 11.002960 10.737484 9.490127 8.418090 29 C 10.820792 11.835271 11.697762 10.510042 9.360666 30 C 10.278919 11.387228 11.410096 10.320381 9.088978 31 C 8.922701 10.050321 10.128459 9.088311 7.828908 32 H 8.952206 9.515752 9.234410 8.341184 7.701055 33 H 8.978927 10.029571 10.217139 9.383600 8.255791 34 H 5.152270 6.030235 5.847309 4.707370 3.523088 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910540 4.235529 5.267108 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289036 9.090343 8.710378 7.424911 6.429672 42 H 11.895426 12.901268 12.738037 11.530909 10.401179 43 H 10.988961 12.147511 12.255273 11.215596 9.954341 44 H 6.706754 7.877208 8.208345 7.448686 6.200790 45 H 5.307376 6.353996 6.568893 5.799377 4.633448 46 H 6.364361 7.339656 7.212905 6.060889 4.841215 47 H 6.750106 7.894859 8.043427 7.082307 5.781822 48 H 7.781497 8.868923 8.852976 7.736360 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146345 5.145807 5.725047 6.274631 6.269681 33 H 3.384844 4.294079 4.722420 4.435523 3.549201 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111979 37 H 8.324841 9.154283 10.513496 11.134179 10.470008 38 H 10.034901 10.648228 12.030655 12.830837 12.334621 39 H 8.106718 8.179943 9.477238 10.591408 10.541752 40 H 5.850885 6.104218 7.452401 8.450276 8.274831 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612577 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448333 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728716 0.000000 33 H 2.925709 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007233 4.400768 3.492133 0.000000 36 H 7.762254 9.341192 8.022051 5.255954 5.199291 37 H 9.095792 9.397672 9.049961 5.699027 6.827652 38 H 10.983221 10.334290 10.833378 7.059779 8.936285 39 H 9.382278 8.349252 9.756939 4.968010 8.038921 40 H 7.071501 7.170687 7.728516 2.697854 5.585441 41 H 3.358203 5.068150 4.992435 3.153528 4.414105 42 H 3.376697 6.959465 5.209159 6.904070 5.946091 43 H 2.129267 6.949336 3.779337 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678892 3.707843 2.392756 3.254889 46 H 4.353082 7.437939 6.386802 2.556860 3.053972 47 H 4.501038 8.581257 6.690947 3.842507 2.509436 48 H 3.199726 7.599704 5.770395 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845898 10.140886 7.356127 5.430039 42 H 10.993072 12.212237 13.901593 11.573614 9.471827 43 H 9.607854 11.095348 13.061158 11.490803 9.186471 44 H 5.523342 6.715926 8.683770 7.987688 5.781709 45 H 4.825249 5.497348 7.203571 6.322958 4.276824 46 H 5.801264 6.804490 8.360307 6.285733 3.968434 47 H 5.430106 6.938911 8.819482 7.495946 5.128530 48 H 6.718457 8.073490 9.858032 7.989892 5.623930 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188004 4.651097 4.329903 47 H 4.721967 6.817005 6.074851 4.767971 4.905322 48 H 3.316998 5.104606 4.705761 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769469401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370997361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000026 0.000017 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3403 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000004703 0.000001690 2 9 0.000002567 0.000003763 0.000001735 3 9 -0.000002045 -0.000001719 -0.000000954 4 8 -0.000000876 -0.000001042 -0.000000488 5 7 0.000003991 -0.000001050 0.000000318 6 7 0.000003843 -0.000003152 -0.000000545 7 7 0.000006277 -0.000002544 0.000000128 8 7 -0.000001259 0.000001039 0.000000094 9 7 -0.000003392 -0.000006631 -0.000002939 10 6 0.000005316 -0.000003892 -0.000000577 11 6 0.000005507 -0.000000766 0.000000593 12 6 0.000002728 0.000000528 0.000000600 13 6 0.000000262 0.000000693 0.000000253 14 6 -0.000000902 0.000002775 0.000000870 15 6 -0.000003358 0.000002981 0.000000531 16 6 -0.000000847 0.000002657 0.000000778 17 6 -0.000000385 0.000003267 0.000001118 18 6 -0.000001038 0.000001278 0.000000349 19 6 -0.000002883 -0.000005394 -0.000002260 20 6 -0.000001527 -0.000000397 -0.000000349 21 6 -0.000000944 -0.000000298 -0.000000262 22 6 -0.000001492 -0.000001870 -0.000000892 23 6 -0.000002494 -0.000003635 -0.000001730 24 6 -0.000003061 -0.000003746 -0.000001900 25 6 -0.000002582 -0.000002140 -0.000001195 26 6 0.000000241 0.000000897 0.000000323 27 6 -0.000000951 -0.000000513 -0.000000274 28 6 -0.000000881 -0.000000375 -0.000000276 29 6 0.000000167 0.000001209 0.000000434 30 6 0.000001315 0.000002591 0.000001198 31 6 0.000001396 0.000002366 0.000001064 32 1 0.000005586 -0.000005628 -0.000001112 33 1 0.000005838 0.000000838 0.000001234 34 1 -0.000001107 -0.000001005 -0.000000542 35 1 -0.000000022 0.000004066 0.000001457 36 1 -0.000000052 0.000003883 0.000001384 37 1 -0.000000070 0.000001019 0.000000353 38 1 -0.000000945 -0.000001830 -0.000000783 39 1 -0.000003885 -0.000005113 -0.000002441 40 1 -0.000003052 -0.000002221 -0.000001283 41 1 -0.000001796 -0.000001729 -0.000000904 42 1 0.000000145 0.000001266 0.000000453 43 1 0.000002267 0.000003801 0.000001711 44 1 0.000003434 0.000001999 0.000001267 45 1 0.000002607 0.000000018 0.000000418 46 1 -0.000004172 0.000001574 -0.000000100 47 1 -0.000004125 0.000004362 0.000000890 48 1 -0.000003437 0.000003117 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000018 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -8.69D-11 DEPred=-5.17D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.68072451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 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 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.090203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902082 8.102023 6.705059 2 9 0 -1.702556 11.028485 3.033291 3 9 0 2.318814 9.176358 -0.076752 4 8 0 1.178281 8.316382 4.488220 5 7 0 1.080227 11.285382 4.982135 6 7 0 2.363807 11.070246 5.335473 7 7 0 2.163372 13.021379 4.213839 8 7 0 -0.479516 7.325995 6.511641 9 7 0 3.574667 4.013516 12.030625 10 6 0 2.969215 12.138454 4.854004 11 6 0 0.981884 12.445083 4.312224 12 6 0 0.046758 10.313265 5.239725 13 6 0 0.063705 9.133607 4.237818 14 6 0 -1.257058 8.317694 4.394703 15 6 0 -1.259707 7.087769 3.486257 16 6 0 -1.426517 7.894088 5.823186 17 6 0 -2.170234 7.374736 8.071358 18 6 0 -0.876685 7.028112 7.795297 19 6 0 2.819465 4.524395 11.314621 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207165 6.275928 10.079597 22 6 0 0.688094 5.664664 10.935348 23 6 0 1.889302 5.153252 10.433625 24 6 0 2.179075 5.260938 9.070860 25 6 0 1.273978 5.871928 8.223271 26 6 0 0.190968 9.630617 2.810351 27 6 0 1.220305 9.175147 1.993043 28 6 0 1.315255 9.632005 0.691712 29 6 0 0.419265 10.535686 0.152280 30 6 0 -0.609690 11.000322 0.959605 31 6 0 -0.701801 10.541727 2.258288 32 1 0 4.029125 12.288333 4.975968 33 1 0 0.044328 12.819372 3.936216 34 1 0 0.998554 7.859055 5.327137 35 1 0 -2.084890 8.972565 4.124029 36 1 0 -2.727233 7.231617 8.980892 37 1 0 -1.123503 6.681919 10.483707 38 1 0 0.467911 5.586078 11.989910 39 1 0 3.106900 4.864957 8.684415 40 1 0 1.491755 5.950184 7.168695 41 1 0 1.938762 8.470448 2.379774 42 1 0 0.529062 10.867695 -0.869140 43 1 0 -1.335767 11.712402 0.596546 44 1 0 -0.907763 10.831026 5.207151 45 1 0 0.197791 9.919840 6.242131 46 1 0 -0.407943 6.452240 3.720844 47 1 0 -2.174147 6.514494 3.626846 48 1 0 -1.195202 7.385569 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381545 3.407033 5.619112 3.011400 0.000000 6 N 6.198040 4.673018 5.734197 3.115618 1.348595 7 N 7.487661 4.506742 5.763464 4.814840 2.185673 8 N 2.551168 5.225244 7.393335 2.797032 4.522049 9 N 9.328763 12.570238 13.221977 9.008063 10.429931 10 C 7.361475 5.135414 5.788730 4.236683 2.076638 11 C 6.298653 3.293727 5.633387 4.137115 1.342893 12 C 3.966416 2.905166 5.892344 2.415088 1.442020 13 C 3.993412 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753238 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475711 4.993810 5.949954 18 C 2.538531 6.273894 8.763294 4.101132 5.465137 19 C 8.172123 11.460030 12.314819 7.979499 9.425299 20 C 3.975686 7.546528 9.492258 4.775290 6.240483 21 C 4.688786 8.629799 10.860225 6.111171 7.261965 22 C 6.060152 9.845217 11.672943 6.988373 8.196767 23 C 6.749432 10.108648 11.262233 6.771912 8.244778 24 C 6.283864 9.207818 9.951323 5.598028 7.363360 25 C 4.971697 7.898464 8.994516 4.464876 6.312526 26 C 5.203105 2.364142 3.615168 2.348882 2.871528 27 C 6.352068 3.613875 2.343240 2.639158 3.661610 28 C 7.502474 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929685 4.932182 30 C 6.831211 2.344210 3.602363 4.780324 4.372394 31 C 5.528758 1.356124 4.054720 3.668715 3.338861 32 H 8.279890 6.181697 6.175722 4.913411 3.114795 33 H 6.212987 2.659728 5.877818 4.676267 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444621 35 H 2.843828 2.358537 6.089392 3.348357 4.012908 36 H 2.442867 7.130227 10.549195 6.050939 6.849805 37 H 4.411148 8.645035 11.383982 6.626880 7.504371 38 H 6.753998 10.702885 12.724790 8.014645 9.053502 39 H 7.106639 9.646510 9.796290 5.765411 7.683498 40 H 4.914384 7.286585 7.974253 3.589165 5.780548 41 H 6.502123 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892000 43 H 7.266506 2.557343 4.498979 5.744433 5.025213 44 H 3.697093 2.323005 6.408459 3.345426 2.051627 45 H 3.623255 3.890639 6.706697 2.570728 2.056937 46 H 4.224696 4.805286 5.410892 2.565151 5.211983 47 H 3.539143 4.577207 6.402254 3.902248 5.932043 48 H 4.648305 3.725419 4.679274 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685967 0.000000 9 N 9.802483 12.009808 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857490 0.000000 11 C 2.201574 1.318223 5.760051 11.721244 2.082555 12 C 2.439447 3.586974 3.289152 9.912079 3.467110 13 C 3.200919 4.418591 2.955135 9.963435 4.225019 14 C 4.644594 5.818652 2.463629 10.008937 5.715816 15 C 5.692941 6.888728 3.133432 10.287294 6.727848 16 C 4.969144 6.462694 1.301349 8.865831 6.186794 17 C 6.457507 8.095998 2.300788 7.744513 7.710923 18 C 5.735012 7.614987 1.376318 6.843999 7.039726 19 C 8.877274 11.092804 6.465358 1.159305 9.986786 20 C 6.213906 8.285741 2.455675 5.377983 7.509308 21 C 7.218178 9.248118 3.729227 4.819468 8.471449 22 C 7.961591 10.073549 4.867497 3.501175 9.170400 23 C 7.824777 10.033359 5.070905 2.586476 9.005079 24 C 6.909074 9.155072 4.228731 3.501992 8.105950 25 C 6.045627 8.245072 2.849338 4.821079 7.314037 26 C 3.629049 4.166224 4.411392 11.314358 4.264319 27 C 4.008845 4.540354 5.169766 11.529896 4.474928 28 C 4.973179 4.961102 6.512330 12.854699 5.132499 29 C 5.561698 5.071177 7.179930 13.913674 5.583665 30 C 5.291011 4.729121 6.659034 13.743791 5.410199 31 C 4.375655 4.264044 5.336792 12.506170 4.771126 32 H 2.094341 2.144582 6.878294 10.883350 1.077380 33 H 3.224491 2.146678 6.089698 12.471000 3.140214 34 H 3.489374 5.407941 1.967712 8.146243 4.735042 35 H 5.065448 5.869301 3.314982 10.914990 6.008302 36 H 7.344579 8.953444 3.340411 7.705257 8.576584 37 H 7.610719 9.502818 4.075152 5.620154 8.844076 38 H 8.829046 10.891537 5.825493 3.482318 10.005564 39 H 7.090361 9.348985 4.862102 3.484376 8.221604 40 H 5.507832 7.693117 2.492084 5.632723 6.770183 41 H 3.959263 4.911742 4.922414 10.755433 4.542897 42 H 6.473371 5.757256 8.248442 14.921776 6.350083 43 H 6.046208 5.200212 7.413641 14.632955 6.069624 44 H 3.282813 3.900793 3.764350 10.636278 4.106707 45 H 2.614782 4.194881 2.694330 8.932783 3.811816 46 H 5.622776 7.071654 2.925255 9.532105 6.709865 47 H 6.653368 7.842078 3.442724 10.484620 7.719393 48 H 5.883865 6.795912 4.133251 11.228461 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477744 17 C 7.055166 4.644153 4.772855 3.903954 4.683436 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730684 8.837606 8.883704 8.882141 9.192051 20 C 7.543890 5.242748 5.251220 4.913003 5.438445 21 C 8.528477 6.307847 6.508924 6.130996 6.726000 22 C 9.482942 7.379765 7.568378 7.321354 7.829950 23 C 9.563774 7.549656 7.587099 7.508786 7.869215 24 C 8.699991 6.689573 6.544514 6.558751 6.808107 25 C 7.654278 5.489362 5.290288 5.200562 5.507915 26 C 3.286698 2.527580 1.516864 2.516092 3.004561 27 C 4.015959 3.635034 2.525562 3.555352 3.568935 28 C 4.597026 4.770495 3.793368 4.696418 4.573078 29 C 4.611667 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077257 2.824838 3.698135 4.708389 5.895273 34 H 4.697018 2.633762 1.919646 2.483459 3.013878 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920495 5.584614 5.822684 4.937014 5.689055 37 H 8.702524 6.485024 6.814056 6.306312 7.010533 38 H 10.308103 8.251586 8.534827 8.253752 8.806353 39 H 9.005003 7.135435 6.874201 7.026177 7.143458 40 H 7.113586 4.984518 4.556704 4.566849 4.735503 41 H 4.521913 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037965 43 H 4.440111 5.042625 4.676277 5.094726 5.453755 44 H 2.641370 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180253 4.173879 2.771181 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261827 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876914 11.882614 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910526 12.685546 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056288 8.494524 7.725639 10.095570 8.029970 33 H 5.475625 7.186637 7.019933 11.443290 8.012796 34 H 2.475532 4.219779 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719387 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924390 42 H 7.579833 9.970932 9.580761 13.925783 10.588271 43 H 6.473448 8.682425 8.600892 13.557674 9.809162 44 H 3.045359 4.662989 4.600176 9.537663 5.744826 45 H 2.630126 3.928253 3.453825 7.855835 4.313792 46 H 2.745226 4.783686 4.141560 8.473382 5.015245 47 H 2.699286 4.527000 4.395816 9.380754 5.560398 48 H 3.427759 5.713915 5.375403 10.150883 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708359 9.621412 9.373720 8.144678 7.051942 28 C 10.085306 11.002963 10.737487 9.490128 8.418091 29 C 10.820794 11.835273 11.697763 10.510041 9.360666 30 C 10.278920 11.387228 11.410095 10.320378 9.088976 31 C 8.922701 10.050320 10.128456 9.088307 7.828905 32 H 8.952218 9.515760 9.234406 8.341169 7.701043 33 H 8.978922 10.029563 10.217126 9.383584 8.255777 34 H 5.152274 6.030238 5.847309 4.707367 3.523084 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289041 9.090349 8.710382 7.424913 6.429673 42 H 11.895428 12.901270 12.738038 11.530909 10.401179 43 H 10.988961 12.147509 12.255270 11.215592 9.954338 44 H 6.706750 7.877202 8.208333 7.448671 6.200776 45 H 5.307375 6.353991 6.568881 5.799359 4.633431 46 H 6.364365 7.339663 7.212915 6.060902 4.841226 47 H 6.750107 7.894862 8.043435 7.082319 5.781832 48 H 7.781500 8.868928 8.852984 7.736370 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146338 5.145799 5.725035 6.274618 6.269669 33 H 3.384853 4.294091 4.722432 4.435535 3.549210 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235100 8.257748 9.529642 9.937893 9.111980 37 H 8.324845 9.154288 10.513501 11.134183 10.470011 38 H 10.034904 10.648233 12.030660 12.830841 12.334622 39 H 8.106714 8.179942 9.477238 10.591406 10.541748 40 H 5.850880 6.104215 7.452399 8.450274 8.274827 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612577 4.717621 5.485750 5.324490 47 H 3.996331 4.612016 5.523568 5.913407 5.448335 48 H 2.664196 3.039435 3.796022 4.215349 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728707 0.000000 33 H 2.925717 4.152312 0.000000 34 H 4.416534 5.378307 5.239270 0.000000 35 H 2.802890 7.007232 4.400769 3.492133 0.000000 36 H 7.762256 9.341208 8.022052 5.255958 5.199291 37 H 9.095794 9.397693 9.049961 5.699034 6.827651 38 H 10.983222 10.334304 10.833372 7.059784 8.936284 39 H 9.382272 8.349227 9.756919 4.968004 8.038921 40 H 7.071496 7.170665 7.728499 2.697846 5.585442 41 H 3.358203 5.068144 4.992447 3.153528 4.414105 42 H 3.376697 6.959450 5.209170 6.904070 5.946091 43 H 2.129267 6.949324 3.779344 6.532674 4.528911 44 H 2.970170 5.152674 2.544655 3.532853 2.452073 45 H 4.131225 4.678894 3.707841 2.392753 3.254891 46 H 4.353082 7.437936 6.386807 2.556861 3.053972 47 H 4.501040 8.581255 6.690951 3.842508 2.509436 48 H 3.199727 7.599701 5.770403 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845904 10.140893 7.356127 5.430037 42 H 10.993073 12.212241 13.901597 11.573614 9.471826 43 H 9.607855 11.095349 13.061158 11.490797 9.186467 44 H 5.523345 6.715927 8.683765 7.987670 5.781692 45 H 4.825259 5.497355 7.203570 6.322935 4.276801 46 H 5.801262 6.804491 8.360312 6.285748 3.968449 47 H 5.430100 6.938907 8.819483 7.495962 5.128545 48 H 6.718454 8.073490 9.858035 7.989904 5.623941 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373227 6.437560 6.188005 4.651097 4.329903 47 H 4.721967 6.817007 6.074854 4.767971 4.905323 48 H 3.316998 5.104609 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769936572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371464538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2735 2643. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000004724 0.000001694 2 9 0.000002543 0.000003758 0.000001750 3 9 -0.000002100 -0.000001693 -0.000000900 4 8 -0.000000870 -0.000001033 -0.000000495 5 7 0.000004007 -0.000001113 0.000000317 6 7 0.000003871 -0.000003116 -0.000000485 7 7 0.000006251 -0.000002551 0.000000083 8 7 -0.000001218 0.000000948 0.000000121 9 7 -0.000003315 -0.000006705 -0.000002887 10 6 0.000005301 -0.000003935 -0.000000552 11 6 0.000005504 -0.000000694 0.000000566 12 6 0.000002684 0.000000583 0.000000605 13 6 0.000000305 0.000000671 0.000000326 14 6 -0.000000912 0.000002749 0.000000859 15 6 -0.000003326 0.000002953 0.000000483 16 6 -0.000000883 0.000002703 0.000000821 17 6 -0.000000336 0.000003291 0.000001124 18 6 -0.000001064 0.000001312 0.000000303 19 6 -0.000003177 -0.000005186 -0.000002505 20 6 -0.000001512 -0.000000387 -0.000000386 21 6 -0.000000914 -0.000000301 -0.000000200 22 6 -0.000001325 -0.000001928 -0.000000911 23 6 -0.000002416 -0.000003689 -0.000001672 24 6 -0.000003096 -0.000003781 -0.000001739 25 6 -0.000002541 -0.000002175 -0.000001175 26 6 0.000000226 0.000000869 0.000000325 27 6 -0.000000918 -0.000000499 -0.000000323 28 6 -0.000000835 -0.000000366 -0.000000348 29 6 0.000000149 0.000001176 0.000000475 30 6 0.000001339 0.000002583 0.000001147 31 6 0.000001394 0.000002401 0.000001060 32 1 0.000005584 -0.000005630 -0.000001098 33 1 0.000005838 0.000000808 0.000001192 34 1 -0.000001114 -0.000000998 -0.000000534 35 1 -0.000000029 0.000004084 0.000001449 36 1 -0.000000063 0.000003887 0.000001381 37 1 -0.000000079 0.000001040 0.000000351 38 1 -0.000000947 -0.000001808 -0.000000824 39 1 -0.000003929 -0.000005118 -0.000002447 40 1 -0.000003069 -0.000002232 -0.000001288 41 1 -0.000001789 -0.000001732 -0.000000897 42 1 0.000000141 0.000001260 0.000000466 43 1 0.000002263 0.000003794 0.000001708 44 1 0.000003446 0.000001973 0.000001279 45 1 0.000002610 0.000000023 0.000000412 46 1 -0.000004186 0.000001583 -0.000000090 47 1 -0.000004136 0.000004371 0.000000888 48 1 -0.000003437 0.000003126 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000039 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.14D-11 DEPred=-1.09D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.88555207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 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-0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.643416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902056 8.102087 6.705084 2 9 0 -1.702576 11.028460 3.033258 3 9 0 2.318847 9.176355 -0.076728 4 8 0 1.178290 8.316419 4.488247 5 7 0 1.080194 11.285413 4.982138 6 7 0 2.363763 11.070305 5.335530 7 7 0 2.163343 13.021404 4.213833 8 7 0 -0.479514 7.325989 6.511640 9 7 0 3.574652 4.013424 12.030579 10 6 0 2.969175 12.138509 4.854054 11 6 0 0.981859 12.445094 4.312190 12 6 0 0.046728 10.313291 5.239719 13 6 0 0.063703 9.133623 4.237824 14 6 0 -1.257050 8.317692 4.394705 15 6 0 -1.259673 7.087759 3.486271 16 6 0 -1.426511 7.894100 5.823193 17 6 0 -2.170208 7.374798 8.071383 18 6 0 -0.876673 7.028134 7.795306 19 6 0 2.819453 4.524323 11.314586 20 6 0 0.069480 6.386038 8.712874 21 6 0 -0.207126 6.275974 10.079607 22 6 0 0.688127 5.664687 10.935347 23 6 0 1.889297 5.153205 10.433602 24 6 0 2.179039 5.260847 9.070827 25 6 0 1.273948 5.871862 8.223249 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220322 9.175154 1.993058 28 6 0 1.315275 9.631996 0.691722 29 6 0 0.419274 10.535655 0.152271 30 6 0 -0.609694 11.000286 0.959582 31 6 0 -0.701808 10.541707 2.258270 32 1 0 4.029078 12.288406 4.976056 33 1 0 0.044313 12.819356 3.936134 34 1 0 0.998555 7.859083 5.327157 35 1 0 -2.084888 8.972550 4.124019 36 1 0 -2.727198 7.231702 8.980926 37 1 0 -1.123433 6.682019 10.483731 38 1 0 0.467970 5.586135 11.989917 39 1 0 3.106834 4.864812 8.684365 40 1 0 1.491698 5.950083 7.168665 41 1 0 1.938787 8.470471 2.379805 42 1 0 0.529074 10.867653 -0.869153 43 1 0 -1.335779 11.712350 0.596507 44 1 0 -0.907797 10.831041 5.207125 45 1 0 0.197750 9.919876 6.242131 46 1 0 -0.407909 6.452238 3.720879 47 1 0 -2.174112 6.514479 3.626850 48 1 0 -1.195153 7.385550 2.441272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846103 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648605 4.215631 4.783237 0.000000 5 N 5.381489 3.407047 5.619120 3.011391 0.000000 6 N 6.197972 4.673042 5.734248 3.115626 1.348594 7 N 7.487608 4.506763 5.763462 4.814822 2.185673 8 N 2.551168 5.225257 7.393326 2.797032 4.522068 9 N 9.328763 12.570268 13.221943 9.008057 10.429988 10 C 7.361411 5.135442 5.788773 4.236680 2.076638 11 C 6.298607 3.293739 5.633364 4.137093 1.342893 12 C 3.966365 2.905168 5.892347 2.415086 1.442020 13 C 3.993391 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065989 5.789478 2.437136 3.822977 15 C 3.753271 3.991304 5.464705 2.908131 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300226 17 C 1.712111 6.241044 9.475703 4.993792 5.949912 18 C 2.538531 6.273900 8.763282 4.101121 5.465132 19 C 8.172122 11.460058 12.314789 7.979493 9.425351 20 C 3.975685 7.546542 9.492241 4.775281 6.240498 21 C 4.688789 8.629804 10.860198 6.111146 7.261946 22 C 6.060154 9.845229 11.672911 6.988351 8.196766 23 C 6.749431 10.108673 11.262206 6.771906 8.244821 24 C 6.283861 9.207851 9.951307 5.598041 7.363438 25 C 4.971694 7.898494 8.994504 4.464891 6.312596 26 C 5.203092 2.364142 3.615169 2.348882 2.871535 27 C 6.352060 3.613875 2.343239 2.639159 3.661616 28 C 7.502469 4.066981 1.343607 4.020337 4.603990 29 C 7.739047 3.611813 2.347022 4.929686 4.932197 30 C 6.831199 2.344210 3.602362 4.780325 4.372411 31 C 5.528743 1.356125 4.054720 3.668715 3.338875 32 H 8.279820 6.181730 6.175789 4.913413 3.114795 33 H 6.212954 2.659721 5.877756 4.676235 2.126066 34 H 4.143972 4.754265 5.716673 0.972230 3.444625 35 H 2.843830 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130215 10.549187 6.050918 6.849753 37 H 4.411153 8.645028 11.383950 6.626842 7.504315 38 H 6.754002 10.702892 12.724753 8.014615 9.053482 39 H 7.106635 9.646553 9.796279 5.765439 7.683610 40 H 4.914377 7.286623 7.974254 3.589207 5.780655 41 H 6.502116 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892017 43 H 7.266494 2.557342 4.498978 5.744434 5.025232 44 H 3.697045 2.323004 6.408457 3.345425 2.051629 45 H 3.623187 3.890638 6.706702 2.570729 2.056935 46 H 4.224719 4.805287 5.410899 2.565161 5.211986 47 H 3.539199 4.577195 6.402246 3.902255 5.932042 48 H 4.648338 3.725415 4.679263 3.269535 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685982 0.000000 9 N 9.802525 12.009871 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857537 0.000000 11 C 2.201574 1.318223 5.760072 11.721312 2.082555 12 C 2.439447 3.586973 3.289177 9.912131 3.467110 13 C 3.200933 4.418586 2.955142 9.963444 4.225026 14 C 4.644601 5.818651 2.463625 10.008928 5.715822 15 C 5.692954 6.888725 3.133410 10.287246 6.727857 16 C 4.969132 6.462688 1.301350 8.865829 6.186783 17 C 6.457442 8.095957 2.300788 7.744513 7.710863 18 C 5.734986 7.614980 1.376318 6.843998 7.039704 19 C 8.877310 11.092860 6.465354 1.159306 9.986827 20 C 6.213900 8.285754 2.455674 5.377982 7.509304 21 C 7.218127 9.248094 3.729225 4.819468 8.471399 22 C 7.961559 10.073544 4.867494 3.501175 9.170369 23 C 7.824802 10.033403 5.070902 2.586476 9.005107 24 C 6.909151 9.155156 4.228729 3.501990 8.106030 25 C 6.045695 8.245143 2.849337 4.821078 7.314105 26 C 3.629083 4.166225 4.411394 11.314360 4.264346 27 C 4.008887 4.540349 5.169762 11.529881 4.474959 28 C 4.973230 4.961106 6.512326 12.854681 5.132543 29 C 5.561750 5.071194 7.179927 13.913666 5.583717 30 C 5.291056 4.729144 6.659036 13.743798 5.410247 31 C 4.375691 4.264061 5.336798 12.506183 4.771162 32 H 2.094341 2.144582 6.878299 10.883388 1.077380 33 H 3.224491 2.146679 6.089721 12.471077 3.140215 34 H 3.489386 5.407937 1.967708 8.146240 4.735046 35 H 5.065455 5.869306 3.314984 10.914990 6.008310 36 H 7.344500 8.953391 3.340411 7.705259 8.576508 37 H 7.610622 9.502753 4.075149 5.620155 8.843980 38 H 8.828987 10.891509 5.825490 3.482320 10.005506 39 H 7.090486 9.349108 4.862101 3.484374 8.221733 40 H 5.507953 7.693225 2.492082 5.632722 6.770301 41 H 3.959299 4.911728 4.922406 10.755406 4.542919 42 H 6.473426 5.757276 8.248438 14.921765 6.350139 43 H 6.046253 5.200243 7.413646 14.632969 6.069674 44 H 3.282810 3.900797 3.764382 10.636342 4.106707 45 H 2.614771 4.194880 2.694359 8.932848 3.811808 46 H 5.622793 7.071653 2.925220 9.532037 6.709877 47 H 6.653379 7.842075 3.442706 10.484571 7.719401 48 H 5.883880 6.795905 4.133229 11.228405 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865803 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477746 17 C 7.055138 4.644122 4.772840 3.903955 4.683451 18 C 6.702962 4.263326 4.239465 3.656738 4.326433 19 C 10.730746 8.837656 8.883713 8.882132 9.192007 20 C 7.543913 5.242771 5.251222 4.912998 5.438423 21 C 8.528472 6.307843 6.508912 6.130992 6.725989 22 C 9.482954 7.379776 7.568371 7.321349 7.829930 23 C 9.563826 7.549700 7.587106 7.508778 7.869176 24 C 8.700073 6.689643 6.544536 6.558744 6.808055 25 C 7.654350 5.489427 5.290311 5.200556 5.507867 26 C 3.286684 2.527581 1.516864 2.516092 3.004559 27 C 4.015936 3.635036 2.525563 3.555352 3.568933 28 C 4.597007 4.770498 3.793369 4.696418 4.573074 29 C 4.611657 5.105914 4.334036 5.072246 5.081576 30 C 3.982523 4.384339 3.832071 4.406297 4.702606 31 C 3.267446 3.082453 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120726 6.636843 7.565519 33 H 1.077258 2.824836 3.698110 4.708376 5.895249 34 H 4.697014 2.633772 1.919648 2.483454 3.013868 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920458 5.584576 5.822667 4.937016 5.689075 37 H 8.702483 6.484989 6.814031 6.306308 7.010538 38 H 10.308098 8.251583 8.534813 8.253746 8.806339 39 H 9.005116 7.135528 6.874236 7.026169 7.143393 40 H 7.113687 4.984611 4.556744 4.566841 4.735438 41 H 4.521885 3.892940 2.721754 3.781077 3.655997 42 H 5.435039 6.152909 5.413376 6.115615 6.037958 43 H 4.440119 5.042629 4.676277 5.094723 5.453748 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845421 4.211857 46 H 6.180245 4.173883 2.771186 2.157545 1.088315 47 H 6.752928 4.686625 3.498717 2.163835 1.088398 48 H 5.817105 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714053 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520972 4.937978 3.753349 2.446846 2.417524 25 C 4.140313 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261830 6.736604 27 C 4.828743 7.189090 6.532470 10.539371 7.366108 28 C 6.072040 8.467759 7.876905 11.882597 8.742262 29 C 6.522583 8.911160 8.508711 12.903265 9.519749 30 C 5.828404 8.133701 7.910524 12.685553 9.047989 31 C 4.499299 6.780693 6.560072 11.429131 7.715335 32 H 7.056275 8.494454 7.725608 10.095600 8.029955 33 H 5.475624 7.186627 7.019948 11.443362 8.012831 34 H 2.475524 4.219759 3.209161 7.091234 3.807377 35 H 2.117477 4.259316 4.326533 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825103 2.719394 2.721823 4.570812 2.155593 38 H 6.851587 5.051159 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619385 2.667692 3.397125 40 H 3.755720 4.031658 2.676574 4.580872 2.144141 41 H 4.849160 7.104816 6.271747 9.807037 6.924373 42 H 7.579830 9.970925 9.580755 13.925773 10.588264 43 H 6.473446 8.682419 8.600893 13.557687 9.809167 44 H 3.045362 4.662969 4.600190 9.537723 5.744859 45 H 2.630115 3.928207 3.453825 7.855897 4.313820 46 H 2.745221 4.783691 4.141540 8.473318 5.015207 47 H 2.699293 4.527034 4.395818 9.380709 5.560382 48 H 3.427760 5.713931 5.375394 10.150832 6.475440 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678363 27 C 8.708337 9.621391 9.373708 8.144676 7.051943 28 C 10.085285 11.002941 10.737472 9.490123 8.418089 29 C 10.820779 11.835259 11.697757 10.510043 9.360669 30 C 10.278913 11.387224 11.410100 10.320392 9.088988 31 C 8.922696 10.050319 10.128466 9.088327 7.828923 32 H 8.952151 9.515712 9.234423 8.341246 7.701107 33 H 8.978938 10.029595 10.217188 9.383666 8.255848 34 H 5.152250 6.030218 5.847305 4.707381 3.523100 35 H 6.801951 8.063856 8.378089 7.511905 6.140011 36 H 2.910546 4.235534 5.267110 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289012 9.090318 8.710359 7.424903 6.429668 42 H 11.895413 12.901255 12.738029 11.530908 10.401179 43 H 10.988959 12.147511 12.255282 11.215611 9.954354 44 H 6.706762 7.877228 8.208387 7.448745 6.200845 45 H 5.307369 6.354005 6.568936 5.799446 4.633514 46 H 6.364338 7.339624 7.212857 6.060830 4.841159 47 H 6.750111 7.894853 8.043397 7.082260 5.781778 48 H 7.781486 8.868903 8.852940 7.736313 6.466759 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146374 5.145845 5.725099 6.274688 6.269730 33 H 3.384809 4.294036 4.722374 4.435482 3.549169 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235087 8.257737 9.529633 9.937884 9.111971 37 H 8.324821 9.154259 10.513473 11.134161 10.469995 38 H 10.034888 10.648206 12.030633 12.830821 12.334613 39 H 8.106738 8.179950 9.477240 10.591415 10.541770 40 H 5.850907 6.104231 7.452409 8.450287 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173841 5.234494 4.261354 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360032 3.612586 4.717628 5.485754 5.324493 47 H 3.996325 4.612012 5.523560 5.913393 5.448320 48 H 2.664188 3.039424 3.796011 4.215337 3.950252 31 32 33 34 35 31 C 0.000000 32 H 5.728752 0.000000 33 H 2.925681 4.152312 0.000000 34 H 4.416534 5.378313 5.239259 0.000000 35 H 2.802888 7.007242 4.400762 3.492130 0.000000 36 H 7.762245 9.341119 8.022037 5.255936 5.199294 37 H 9.095778 9.397576 9.049949 5.698997 6.827655 38 H 10.983215 10.334223 10.833392 7.059757 8.936288 39 H 9.382302 8.349362 9.757023 4.968032 8.038921 40 H 7.071524 7.170786 7.728588 2.697891 5.585440 41 H 3.358203 5.068181 4.992393 3.153525 4.414105 42 H 3.376697 6.959528 5.209118 6.904069 5.946089 43 H 2.129267 6.949386 3.779315 6.532674 4.528907 44 H 2.970167 5.152672 2.544666 3.532863 2.452071 45 H 4.131226 4.678884 3.707849 2.392767 3.254883 46 H 4.353085 7.437955 6.386785 2.556850 3.053973 47 H 4.501028 8.581268 6.690929 3.842502 2.509432 48 H 3.199720 7.599718 5.770367 3.655807 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178066 8.845868 10.140856 7.356127 5.430048 42 H 10.993066 12.212219 13.901577 11.573619 9.471834 43 H 9.607847 11.095338 13.061156 11.490824 9.186489 44 H 5.523318 6.715911 8.683780 7.987763 5.781778 45 H 4.825205 5.497310 7.203566 6.323049 4.276917 46 H 5.801272 6.804480 8.360280 6.285662 3.968361 47 H 5.430142 6.938935 8.819485 7.495883 5.128466 48 H 6.718475 8.073491 9.858017 7.989833 5.623876 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373237 6.437563 6.188005 4.651100 4.329902 47 H 4.721967 6.816992 6.074836 4.767970 4.905320 48 H 3.316989 5.104597 4.705755 4.427633 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768993877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370521817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000029 0.000023 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000004758 0.000001698 2 9 0.000002548 0.000003809 0.000001740 3 9 -0.000001870 -0.000001802 -0.000001089 4 8 -0.000000751 -0.000001274 -0.000000626 5 7 0.000004124 -0.000000731 0.000000017 6 7 0.000003983 -0.000003103 -0.000000342 7 7 0.000006513 -0.000002502 0.000000110 8 7 -0.000001508 0.000001125 0.000000205 9 7 -0.000003521 -0.000006606 -0.000002937 10 6 0.000005201 -0.000004014 -0.000000603 11 6 0.000005253 -0.000000899 0.000000692 12 6 0.000002586 0.000000177 0.000000591 13 6 0.000000060 0.000000975 0.000000203 14 6 -0.000000897 0.000002660 0.000000734 15 6 -0.000003324 0.000003035 0.000000733 16 6 -0.000000380 0.000002464 0.000000905 17 6 -0.000000406 0.000003181 0.000000965 18 6 -0.000000933 0.000001318 0.000000315 19 6 -0.000002622 -0.000005442 -0.000002277 20 6 -0.000001514 -0.000000412 -0.000000383 21 6 -0.000000972 -0.000000298 -0.000000343 22 6 -0.000001398 -0.000001928 -0.000000972 23 6 -0.000002645 -0.000003578 -0.000001652 24 6 -0.000003051 -0.000003759 -0.000001844 25 6 -0.000002679 -0.000002119 -0.000001171 26 6 0.000000404 0.000000901 0.000000499 27 6 -0.000000828 -0.000000608 -0.000000382 28 6 -0.000001303 -0.000000234 0.000000069 29 6 0.000000357 0.000001189 0.000000341 30 6 0.000001424 0.000002561 0.000001077 31 6 0.000001193 0.000002449 0.000001134 32 1 0.000005592 -0.000005597 -0.000001172 33 1 0.000005829 0.000000930 0.000001322 34 1 -0.000001085 -0.000000993 -0.000000542 35 1 -0.000000110 0.000004128 0.000001460 36 1 -0.000000013 0.000003898 0.000001381 37 1 -0.000000088 0.000001028 0.000000355 38 1 -0.000000953 -0.000001827 -0.000000774 39 1 -0.000003881 -0.000005087 -0.000002440 40 1 -0.000003031 -0.000002202 -0.000001269 41 1 -0.000001772 -0.000001717 -0.000000918 42 1 0.000000116 0.000001261 0.000000513 43 1 0.000002243 0.000003808 0.000001731 44 1 0.000003447 0.000002103 0.000001184 45 1 0.000002583 -0.000000016 0.000000443 46 1 -0.000004181 0.000001597 -0.000000160 47 1 -0.000004158 0.000004284 0.000000926 48 1 -0.000003457 0.000003109 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000074 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 4.09D-12 DEPred=-2.64D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.04216799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41217 0.58783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 -0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 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-0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.530286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102048 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176359 -0.076742 4 8 0 1.178285 8.316397 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363788 11.070269 5.335498 7 7 0 2.163361 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013480 12.030607 10 6 0 2.969199 12.138476 4.854026 11 6 0 0.981874 12.445087 4.312210 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170224 7.374760 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524367 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207147 6.275950 10.079602 22 6 0 0.688109 5.664677 10.935348 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179059 5.260898 9.070846 25 6 0 1.273964 5.871898 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691716 29 6 0 0.419269 10.535675 0.152277 30 6 0 -0.609692 11.000308 0.959596 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029105 12.288362 4.976006 33 1 0 0.044322 12.819365 3.936183 34 1 0 0.998554 7.859066 5.327145 35 1 0 -2.084889 8.972558 4.124024 36 1 0 -2.727219 7.231650 8.980905 37 1 0 -1.123471 6.681966 10.483717 38 1 0 0.467938 5.586108 11.989914 39 1 0 3.106871 4.864892 8.684394 40 1 0 1.491729 5.950137 7.168681 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867680 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 -0.907777 10.831032 5.207140 45 1 0 0.197773 9.919854 6.242131 46 1 0 -0.407927 6.452240 3.720856 47 1 0 -2.174131 6.514485 3.626849 48 1 0 -1.195184 7.385560 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381522 3.407040 5.619115 3.011396 0.000000 6 N 6.198011 4.673029 5.734218 3.115621 1.348595 7 N 7.487640 4.506752 5.763462 4.814832 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522057 9 N 9.328763 12.570251 13.221963 9.008061 10.429953 10 C 7.361448 5.135427 5.788747 4.236681 2.076638 11 C 6.298634 3.293733 5.633376 4.137106 1.342893 12 C 3.966395 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475708 4.993803 5.949936 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460041 12.314807 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629800 10.860213 6.111160 7.261954 22 C 6.060153 9.845221 11.672929 6.988363 8.196763 23 C 6.749431 10.108658 11.262222 6.771910 8.244794 24 C 6.283862 9.207832 9.951318 5.598035 7.363393 25 C 4.971696 7.898477 8.994512 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831206 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279861 6.181712 6.175749 4.913411 3.114795 33 H 6.212974 2.659727 5.877792 4.676254 2.126066 34 H 4.143983 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130222 10.549192 6.050931 6.849783 37 H 4.411150 8.645030 11.383968 6.626863 7.504343 38 H 6.754000 10.702886 12.724774 8.014632 9.053489 39 H 7.106638 9.646530 9.796288 5.765424 7.683546 40 H 4.914381 7.286603 7.974256 3.589185 5.780596 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892007 43 H 7.266501 2.557343 4.498979 5.744434 5.025221 44 H 3.697074 2.323005 6.408457 3.345426 2.051628 45 H 3.623226 3.890639 6.706699 2.570729 2.056936 46 H 4.224707 4.805286 5.410894 2.565153 5.211983 47 H 3.539165 4.577204 6.402253 3.902250 5.932043 48 H 4.648317 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009831 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857506 0.000000 11 C 2.201574 1.318223 5.760059 11.721270 2.082555 12 C 2.439447 3.586973 3.289162 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715818 15 C 5.692946 6.888727 3.133423 10.287275 6.727852 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457479 8.095980 2.300788 7.744513 7.710897 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877286 11.092824 6.465356 1.159306 9.986800 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218153 9.248104 3.729225 4.819467 8.471424 22 C 7.961573 10.073543 4.867495 3.501174 9.170382 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909106 9.155107 4.228731 3.501991 8.105983 25 C 6.045656 8.245102 2.849338 4.821079 7.314066 26 C 3.629063 4.166224 4.411393 11.314359 4.264330 27 C 4.008862 4.540351 5.169765 11.529890 4.474940 28 C 4.973200 4.961103 6.512329 12.854692 5.132517 29 C 5.561720 5.071184 7.179929 13.913671 5.583687 30 C 5.291030 4.729131 6.659035 13.743794 5.410219 31 C 4.375671 4.264052 5.336795 12.506175 4.771142 32 H 2.094341 2.144582 6.878295 10.883362 1.077380 33 H 3.224491 2.146679 6.089707 12.471030 3.140215 34 H 3.489378 5.407938 1.967711 8.146242 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344545 8.953422 3.340411 7.705257 8.576551 37 H 7.610673 9.502785 4.075150 5.620154 8.844030 38 H 8.829016 10.891520 5.825491 3.482319 10.005534 39 H 7.090414 9.349038 4.862102 3.484375 8.221659 40 H 5.507885 7.693165 2.492084 5.632723 6.770235 41 H 3.959278 4.911735 4.922411 10.755423 4.542905 42 H 6.473394 5.757264 8.248441 14.921772 6.350106 43 H 6.046228 5.200225 7.413644 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636304 4.106706 45 H 2.614778 4.194881 2.694341 8.932809 3.811813 46 H 5.622781 7.071652 2.925242 9.532078 6.709868 47 H 6.653372 7.842077 3.442715 10.484598 7.719396 48 H 5.883873 6.795911 4.133243 11.228439 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055154 4.644140 4.772849 3.903955 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837626 8.883707 8.882137 9.192033 20 C 7.543898 5.242757 5.251221 4.913001 5.438436 21 C 8.528471 6.307843 6.508918 6.130994 6.725996 22 C 9.482943 7.379768 7.568374 7.321352 7.829942 23 C 9.563794 7.549674 7.587102 7.508783 7.869199 24 C 8.700025 6.689603 6.544524 6.558748 6.808085 25 C 7.654309 5.489390 5.290299 5.200560 5.507895 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698125 4.708384 5.895264 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584598 5.822677 4.937015 5.689063 37 H 8.702502 6.485005 6.814044 6.306309 7.010536 38 H 10.308096 8.251581 8.534820 8.253749 8.806348 39 H 9.005051 7.135475 6.874217 7.026174 7.143431 40 H 7.113631 4.984559 4.556723 4.566846 4.735475 41 H 4.521901 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261828 6.736605 27 C 4.828744 7.189096 6.532476 10.539379 7.366114 28 C 6.072041 8.467764 7.876911 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056282 8.494494 7.725625 10.095579 8.029962 33 H 5.475625 7.186633 7.019939 11.443318 8.012810 34 H 2.475529 4.219771 3.209169 7.091235 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557679 9.809164 44 H 3.045361 4.662981 4.600182 9.537687 5.744839 45 H 2.630120 3.928233 3.453824 7.855860 4.313803 46 H 2.745225 4.783689 4.141553 8.473357 5.015231 47 H 2.699288 4.527012 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375399 10.150863 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054911 9.002525 7.889280 6.678357 27 C 8.708349 9.621403 9.373715 8.144678 7.051943 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820787 11.835267 11.697761 10.510043 9.360668 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128460 9.088316 7.828914 32 H 8.952185 9.515735 9.234410 8.341201 7.701070 33 H 8.978926 10.029573 10.217150 9.383618 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901263 12.738035 11.530910 10.401181 43 H 10.988959 12.147509 12.255275 11.215601 9.954346 44 H 6.706753 7.877211 8.208355 7.448703 6.200806 45 H 5.307370 6.353995 6.568902 5.799396 4.633467 46 H 6.364356 7.339649 7.212892 6.060873 4.841199 47 H 6.750107 7.894857 8.043417 7.082291 5.781807 48 H 7.781495 8.868918 8.852967 7.736347 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145817 5.725061 6.274647 6.269695 33 H 3.384835 4.294068 4.722408 4.435513 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111976 37 H 8.324833 9.154275 10.513488 11.134172 10.470002 38 H 10.034896 10.648221 12.030648 12.830831 12.334617 39 H 8.106725 8.179947 9.477241 10.591412 10.541759 40 H 5.850893 6.104224 7.452405 8.450282 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728726 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341170 8.022046 5.255949 5.199292 37 H 9.095785 9.397638 9.049951 5.699018 6.827652 38 H 10.983217 10.334264 10.833376 7.059772 8.936285 39 H 9.382286 8.349285 9.756964 4.968017 8.038921 40 H 7.071510 7.170718 7.728540 2.697867 5.585442 41 H 3.358203 5.068158 4.992424 3.153527 4.414105 42 H 3.376697 6.959482 5.209148 6.904069 5.946091 43 H 2.129267 6.949350 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532857 2.452073 45 H 4.131225 4.678890 3.707845 2.392759 3.254888 46 H 4.353083 7.437942 6.386797 2.556856 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199726 7.599710 5.770390 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140876 7.356129 5.430044 42 H 10.993070 12.212230 13.901587 11.573618 9.471831 43 H 9.607852 11.095342 13.061155 11.490810 9.186478 44 H 5.523334 6.715917 8.683769 7.987710 5.781731 45 H 4.825236 5.497332 7.203565 6.322984 4.276853 46 H 5.801268 6.804489 8.360301 6.285713 3.968412 47 H 5.430115 6.938918 8.819483 7.495926 5.128508 48 H 6.718462 8.073491 9.858028 7.989876 5.623915 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769592630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371120592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000020 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1387 186. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000004736 0.000001675 2 9 0.000002570 0.000003757 0.000001735 3 9 -0.000002027 -0.000001727 -0.000000955 4 8 -0.000000862 -0.000001100 -0.000000529 5 7 0.000003956 -0.000001007 0.000000208 6 7 0.000003911 -0.000003124 -0.000000431 7 7 0.000006299 -0.000002543 0.000000076 8 7 -0.000001324 0.000000997 0.000000161 9 7 -0.000003363 -0.000006685 -0.000002903 10 6 0.000005311 -0.000003924 -0.000000584 11 6 0.000005454 -0.000000735 0.000000643 12 6 0.000002600 0.000000475 0.000000601 13 6 0.000000271 0.000000814 0.000000297 14 6 -0.000000918 0.000002711 0.000000820 15 6 -0.000003306 0.000002954 0.000000522 16 6 -0.000000752 0.000002660 0.000000804 17 6 -0.000000285 0.000003236 0.000001105 18 6 -0.000001044 0.000001303 0.000000340 19 6 -0.000002966 -0.000005300 -0.000002375 20 6 -0.000001519 -0.000000382 -0.000000426 21 6 -0.000000910 -0.000000306 -0.000000245 22 6 -0.000001383 -0.000001909 -0.000000900 23 6 -0.000002531 -0.000003630 -0.000001669 24 6 -0.000003080 -0.000003769 -0.000001836 25 6 -0.000002615 -0.000002141 -0.000001171 26 6 0.000000201 0.000000920 0.000000340 27 6 -0.000000938 -0.000000503 -0.000000300 28 6 -0.000000957 -0.000000312 -0.000000277 29 6 0.000000185 0.000001176 0.000000451 30 6 0.000001367 0.000002556 0.000001166 31 6 0.000001418 0.000002356 0.000001096 32 1 0.000005588 -0.000005623 -0.000001115 33 1 0.000005868 0.000000807 0.000001229 34 1 -0.000001091 -0.000001000 -0.000000529 35 1 -0.000000043 0.000004093 0.000001460 36 1 -0.000000059 0.000003895 0.000001377 37 1 -0.000000087 0.000001037 0.000000356 38 1 -0.000000944 -0.000001814 -0.000000818 39 1 -0.000003900 -0.000005118 -0.000002447 40 1 -0.000003055 -0.000002228 -0.000001276 41 1 -0.000001773 -0.000001743 -0.000000902 42 1 0.000000133 0.000001260 0.000000479 43 1 0.000002254 0.000003804 0.000001708 44 1 0.000003502 0.000001976 0.000001259 45 1 0.000002606 0.000000033 0.000000412 46 1 -0.000004202 0.000001595 -0.000000105 47 1 -0.000004147 0.000004348 0.000000894 48 1 -0.000003448 0.000003125 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.36D-12 DEPred=-3.53D-11 R= 3.86D-02 Trust test= 3.86D-02 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.30417449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 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 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.976869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102075 6.705079 2 9 0 -1.702574 11.028463 3.033264 3 9 0 2.318842 9.176359 -0.076732 4 8 0 1.178289 8.316412 4.488241 5 7 0 1.080199 11.285407 4.982138 6 7 0 2.363770 11.070295 5.335521 7 7 0 2.163347 13.021399 4.213835 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013440 12.030588 10 6 0 2.969181 12.138499 4.854046 11 6 0 0.981863 12.445092 4.312197 12 6 0 0.046733 10.313285 5.239720 13 6 0 0.063704 9.133620 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259678 7.087759 3.486268 16 6 0 -1.426511 7.894097 5.823191 17 6 0 -2.170213 7.374786 8.071378 18 6 0 -0.876674 7.028130 7.795304 19 6 0 2.819455 4.524336 11.314593 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207130 6.275971 10.079606 22 6 0 0.688124 5.664689 10.935349 23 6 0 1.889298 5.153214 10.433607 24 6 0 2.179042 5.260857 9.070832 25 6 0 1.273951 5.871868 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175155 1.993055 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535663 0.152273 30 6 0 -0.609693 11.000294 0.959586 31 6 0 -0.701807 10.541710 2.258273 32 1 0 4.029085 12.288394 4.976041 33 1 0 0.044314 12.819359 3.936150 34 1 0 0.998556 7.859078 5.327153 35 1 0 -2.084888 8.972551 4.124020 36 1 0 -2.727204 7.231686 8.980919 37 1 0 -1.123441 6.682012 10.483728 38 1 0 0.467964 5.586136 11.989917 39 1 0 3.106841 4.864827 8.684373 40 1 0 1.491703 5.950091 7.168668 41 1 0 1.938784 8.470469 2.379799 42 1 0 0.529072 10.867663 -0.869150 43 1 0 -1.335778 11.712360 0.596515 44 1 0 -0.907791 10.831038 5.207129 45 1 0 0.197756 9.919869 6.242131 46 1 0 -0.407912 6.452239 3.720870 47 1 0 -2.174115 6.514478 3.626851 48 1 0 -1.195163 7.385552 2.441269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381498 3.407045 5.619118 3.011393 0.000000 6 N 6.197983 4.673038 5.734238 3.115625 1.348595 7 N 7.487617 4.506760 5.763461 4.814825 2.185673 8 N 2.551168 5.225255 7.393328 2.797032 4.522065 9 N 9.328763 12.570263 13.221951 9.008060 10.429979 10 C 7.361421 5.135438 5.788764 4.236680 2.076638 11 C 6.298614 3.293737 5.633367 4.137097 1.342893 12 C 3.966373 2.905168 5.892346 2.415086 1.442020 13 C 3.993394 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753265 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300227 17 C 1.712111 6.241044 9.475704 4.993795 5.949919 18 C 2.538531 6.273899 8.763285 4.101123 5.465132 19 C 8.172122 11.460053 12.314796 7.979496 9.425342 20 C 3.975685 7.546540 9.492244 4.775284 6.240494 21 C 4.688788 8.629801 10.860202 6.111150 7.261945 22 C 6.060153 9.845225 11.672917 6.988354 8.196762 23 C 6.749431 10.108668 11.262212 6.771908 8.244813 24 C 6.283861 9.207847 9.951313 5.598041 7.363428 25 C 4.971694 7.898490 8.994509 4.464892 6.312588 26 C 5.203094 2.364142 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603988 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780325 4.372408 31 C 5.528745 1.356124 4.054720 3.668715 3.338873 32 H 8.279832 6.181724 6.175776 4.913413 3.114795 33 H 6.212959 2.659723 5.877767 4.676241 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358536 6.089392 3.348358 4.012910 36 H 2.442867 7.130217 10.549188 6.050922 6.849760 37 H 4.411152 8.645025 11.383954 6.626846 7.504316 38 H 6.754001 10.702888 12.724758 8.014619 9.053479 39 H 7.106636 9.646549 9.796285 5.765438 7.683597 40 H 4.914378 7.286621 7.974258 3.589206 5.780644 41 H 6.502117 4.497759 2.584041 2.246689 3.928513 42 H 8.762995 4.498326 2.586834 5.969254 5.892014 43 H 7.266495 2.557342 4.498978 5.744434 5.025229 44 H 3.697053 2.323004 6.408457 3.345426 2.051628 45 H 3.623198 3.890638 6.706701 2.570729 2.056935 46 H 4.224717 4.805287 5.410896 2.565157 5.211985 47 H 3.539188 4.577200 6.402250 3.902252 5.932043 48 H 4.648331 3.725417 4.679268 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685979 0.000000 9 N 9.802518 12.009860 7.607105 0.000000 10 C 1.318864 1.356005 6.148282 10.857529 0.000000 11 C 2.201574 1.318223 5.760068 11.721300 2.082555 12 C 2.439447 3.586973 3.289172 9.912122 3.467110 13 C 3.200931 4.418587 2.955141 9.963444 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692952 6.888726 3.133414 10.287254 6.727855 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457453 8.095963 2.300788 7.744513 7.710872 18 C 5.734990 7.614981 1.376318 6.843998 7.039707 19 C 8.877304 11.092850 6.465355 1.159306 9.986819 20 C 6.213900 8.285751 2.455674 5.377982 7.509304 21 C 7.218130 9.248093 3.729224 4.819468 8.471403 22 C 7.961560 10.073540 4.867494 3.501175 9.170370 23 C 7.824797 10.033395 5.070902 2.586476 9.005102 24 C 6.909141 9.155145 4.228730 3.501990 8.106020 25 C 6.045688 8.245135 2.849338 4.821078 7.314098 26 C 3.629077 4.166224 4.411394 11.314361 4.264341 27 C 4.008879 4.540349 5.169763 11.529885 4.474952 28 C 4.973221 4.961104 6.512327 12.854686 5.132535 29 C 5.561741 5.071190 7.179928 13.913669 5.583707 30 C 5.291048 4.729140 6.659036 13.743797 5.410238 31 C 4.375685 4.264058 5.336797 12.506181 4.771156 32 H 2.094341 2.144582 6.878298 10.883382 1.077380 33 H 3.224491 2.146679 6.089717 12.471064 3.140215 34 H 3.489383 5.407937 1.967710 8.146242 4.735044 35 H 5.065454 5.869305 3.314984 10.914990 6.008310 36 H 7.344512 8.953399 3.340411 7.705258 8.576520 37 H 7.610631 9.502755 4.075149 5.620155 8.843988 38 H 8.828990 10.891507 5.825490 3.482319 10.005509 39 H 7.090472 9.349094 4.862101 3.484374 8.221719 40 H 5.507941 7.693214 2.492083 5.632723 6.770289 41 H 3.959293 4.911729 4.922408 10.755413 4.542914 42 H 6.473416 5.757271 8.248439 14.921769 6.350128 43 H 6.046245 5.200237 7.413645 14.632967 6.069665 44 H 3.282810 3.900796 3.764377 10.636331 4.106706 45 H 2.614773 4.194881 2.694354 8.932837 3.811810 46 H 5.622789 7.071651 2.925228 9.532050 6.709873 47 H 6.653377 7.842076 3.442707 10.484576 7.719399 48 H 5.883879 6.795908 4.133234 11.228416 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055141 4.644127 4.772842 3.903955 4.683449 18 C 6.702960 4.263325 4.239466 3.656738 4.326435 19 C 10.730735 8.837647 8.883712 8.882134 9.192014 20 C 7.543908 5.242766 5.251222 4.912999 5.438427 21 C 8.528468 6.307840 6.508912 6.130992 6.725991 22 C 9.482947 7.379771 7.568371 7.321349 7.829934 23 C 9.563817 7.549692 7.587106 7.508780 7.869182 24 C 8.700062 6.689633 6.544534 6.558746 6.808063 25 C 7.654342 5.489419 5.290309 5.200558 5.507875 26 C 3.286686 2.527581 1.516864 2.516092 3.004560 27 C 4.015940 3.635035 2.525563 3.555352 3.568934 28 C 4.597010 4.770497 3.793369 4.696418 4.573076 29 C 4.611658 5.105914 4.334036 5.072246 5.081578 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698115 4.708379 5.895254 34 H 4.697014 2.633770 1.919648 2.483455 3.013869 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920464 5.584582 5.822670 4.937016 5.689072 37 H 8.702482 6.484989 6.814032 6.306307 7.010538 38 H 10.308092 8.251578 8.534814 8.253747 8.806343 39 H 9.005102 7.135516 6.874234 7.026171 7.143403 40 H 7.113677 4.984601 4.556742 4.566843 4.735447 41 H 4.521890 3.892939 2.721754 3.781077 3.655997 42 H 5.435039 6.152908 5.413376 6.115615 6.037960 43 H 4.440118 5.042628 4.676277 5.094724 5.453750 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180245 4.173881 2.771184 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817109 4.236185 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828743 7.189092 6.532472 10.539374 7.366110 28 C 6.072040 8.467760 7.876907 11.882601 8.742264 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560072 11.429130 7.715334 32 H 7.056276 8.494465 7.725613 10.095595 8.029957 33 H 5.475624 7.186627 7.019945 11.443349 8.012824 34 H 2.475526 4.219763 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719394 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104818 6.271749 9.807043 6.924377 42 H 7.579830 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557685 9.809166 44 H 3.045361 4.662971 4.600188 9.537713 5.744853 45 H 2.630116 3.928214 3.453824 7.855886 4.313814 46 H 2.745223 4.783692 4.141545 8.473330 5.015215 47 H 2.699291 4.527026 4.395815 9.380714 5.560382 48 H 3.427760 5.713928 5.375396 10.150842 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002527 7.889287 6.678364 27 C 8.708340 9.621394 9.373711 8.144679 7.051945 28 C 10.085288 11.002945 10.737476 9.490126 8.418092 29 C 10.820781 11.835261 11.697759 10.510046 9.360671 30 C 10.278912 11.387223 11.410099 10.320392 9.088988 31 C 8.922695 10.050318 10.128465 9.088326 7.828922 32 H 8.952157 9.515715 9.234420 8.341237 7.701100 33 H 8.978931 10.029585 10.217176 9.383654 8.255839 34 H 5.152254 6.030222 5.847307 4.707381 3.523100 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090324 8.710365 7.424908 6.429671 42 H 11.895414 12.901257 12.738032 11.530911 10.401182 43 H 10.988957 12.147509 12.255280 11.215609 9.954353 44 H 6.706757 7.877221 8.208377 7.448735 6.200836 45 H 5.307366 6.353999 6.568925 5.799434 4.633503 46 H 6.364346 7.339634 7.212868 6.060842 4.841170 47 H 6.750109 7.894853 8.043401 7.082265 5.781783 48 H 7.781489 8.868908 8.852949 7.736323 6.466768 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146367 5.145836 5.725086 6.274675 6.269719 33 H 3.384818 4.294046 4.722384 4.435492 3.549177 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235089 8.257739 9.529635 9.937886 9.111972 37 H 8.324822 9.154262 10.513475 11.134162 10.469994 38 H 10.034888 10.648209 12.030636 12.830823 12.334612 39 H 8.106737 8.179952 9.477244 10.591418 10.541770 40 H 5.850907 6.104233 7.452411 8.450289 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360030 3.612582 4.717626 5.485752 5.324491 47 H 3.996328 4.612014 5.523564 5.913399 5.448326 48 H 2.664192 3.039429 3.796016 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728744 0.000000 33 H 2.925688 4.152312 0.000000 34 H 4.416534 5.378310 5.239261 0.000000 35 H 2.802889 7.007241 4.400765 3.492131 0.000000 36 H 7.762246 9.341134 8.022038 5.255941 5.199293 37 H 9.095777 9.397588 9.049943 5.699002 6.827653 38 H 10.983214 10.334230 10.833382 7.059761 8.936286 39 H 9.382300 8.349347 9.757011 4.968031 8.038922 40 H 7.071523 7.170774 7.728580 2.697889 5.585441 41 H 3.358203 5.068173 4.992403 3.153525 4.414105 42 H 3.376697 6.959513 5.209128 6.904069 5.946090 43 H 2.129267 6.949375 3.779320 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532862 2.452072 45 H 4.131226 4.678886 3.707848 2.392765 3.254884 46 H 4.353084 7.437949 6.386788 2.556851 3.053973 47 H 4.501033 8.581265 6.690936 3.842502 2.509434 48 H 3.199723 7.599717 5.770376 3.655811 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845873 10.140861 7.356131 5.430051 42 H 10.993067 12.212220 13.901578 11.573622 9.471837 43 H 9.607848 11.095336 13.061153 11.490823 9.186490 44 H 5.523322 6.715908 8.683773 7.987751 5.781769 45 H 4.825213 5.497311 7.203562 6.323034 4.276904 46 H 5.801273 6.804485 8.360289 6.285676 3.968375 47 H 5.430133 6.938930 8.819483 7.495891 5.128473 48 H 6.718471 8.073492 9.858021 7.989846 5.623887 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373233 6.437561 6.188005 4.651099 4.329901 47 H 4.721968 6.816998 6.074843 4.767971 4.905319 48 H 3.316994 5.104602 4.705758 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769089300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370617253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000011 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004738 0.000001698 2 9 0.000002531 0.000003792 0.000001755 3 9 -0.000001983 -0.000001749 -0.000000997 4 8 -0.000000812 -0.000001144 -0.000000575 5 7 0.000004171 -0.000000891 0.000000161 6 7 0.000003912 -0.000003108 -0.000000454 7 7 0.000006415 -0.000002512 0.000000098 8 7 -0.000001362 0.000001070 0.000000153 9 7 -0.000003460 -0.000006617 -0.000002940 10 6 0.000005224 -0.000004016 -0.000000560 11 6 0.000005339 -0.000000794 0.000000665 12 6 0.000002657 0.000000367 0.000000599 13 6 0.000000171 0.000000764 0.000000259 14 6 -0.000000916 0.000002711 0.000000798 15 6 -0.000003329 0.000003006 0.000000624 16 6 -0.000000588 0.000002557 0.000000872 17 6 -0.000000418 0.000003221 0.000001036 18 6 -0.000000968 0.000001321 0.000000289 19 6 -0.000002773 -0.000005401 -0.000002292 20 6 -0.000001511 -0.000000413 -0.000000347 21 6 -0.000000974 -0.000000290 -0.000000309 22 6 -0.000001434 -0.000001906 -0.000000936 23 6 -0.000002536 -0.000003622 -0.000001711 24 6 -0.000003046 -0.000003764 -0.000001834 25 6 -0.000002624 -0.000002131 -0.000001173 26 6 0.000000376 0.000000849 0.000000430 27 6 -0.000000853 -0.000000567 -0.000000378 28 6 -0.000001065 -0.000000330 -0.000000080 29 6 0.000000260 0.000001189 0.000000391 30 6 0.000001373 0.000002598 0.000001072 31 6 0.000001242 0.000002464 0.000001111 32 1 0.000005588 -0.000005612 -0.000001144 33 1 0.000005805 0.000000882 0.000001253 34 1 -0.000001105 -0.000000996 -0.000000531 35 1 -0.000000074 0.000004115 0.000001451 36 1 -0.000000041 0.000003897 0.000001380 37 1 -0.000000073 0.000001017 0.000000351 38 1 -0.000000952 -0.000001829 -0.000000768 39 1 -0.000003897 -0.000005093 -0.000002436 40 1 -0.000003042 -0.000002210 -0.000001276 41 1 -0.000001795 -0.000001715 -0.000000917 42 1 0.000000126 0.000001267 0.000000481 43 1 0.000002260 0.000003800 0.000001727 44 1 0.000003409 0.000002055 0.000001222 45 1 0.000002589 -0.000000003 0.000000445 46 1 -0.000004176 0.000001585 -0.000000124 47 1 -0.000004149 0.000004323 0.000000908 48 1 -0.000003452 0.000003122 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.59D-11 DEPred=-4.98D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.24755052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 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-0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.917218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102018 6.705056 2 9 0 -1.702558 11.028485 3.033291 3 9 0 2.318815 9.176363 -0.076751 4 8 0 1.178280 8.316381 4.488217 5 7 0 1.080227 11.285380 4.982136 6 7 0 2.363806 11.070242 5.335475 7 7 0 2.163374 13.021376 4.213841 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574667 4.013521 12.030627 10 6 0 2.969216 12.138450 4.854006 11 6 0 0.981885 12.445082 4.312226 12 6 0 0.046757 10.313263 5.239725 13 6 0 0.063704 9.133606 4.237817 14 6 0 -1.257059 8.317692 4.394701 15 6 0 -1.259707 7.087767 3.486255 16 6 0 -1.426517 7.894086 5.823185 17 6 0 -2.170236 7.374732 8.071356 18 6 0 -0.876685 7.028111 7.795296 19 6 0 2.819466 4.524399 11.314622 20 6 0 0.069473 6.386036 8.712874 21 6 0 -0.207162 6.275935 10.079598 22 6 0 0.688097 5.664672 10.935350 23 6 0 1.889303 5.153254 10.433626 24 6 0 2.179073 5.260934 9.070860 25 6 0 1.273976 5.871923 8.223270 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220305 9.175149 1.993042 28 6 0 1.315255 9.632008 0.691713 29 6 0 0.419266 10.535690 0.152281 30 6 0 -0.609690 11.000325 0.959606 31 6 0 -0.701802 10.541728 2.258288 32 1 0 4.029126 12.288328 4.975971 33 1 0 0.044330 12.819372 3.936219 34 1 0 0.998554 7.859054 5.327135 35 1 0 -2.084891 8.972563 4.124028 36 1 0 -2.727234 7.231611 8.980890 37 1 0 -1.123498 6.681931 10.483707 38 1 0 0.467917 5.586092 11.989912 39 1 0 3.106896 4.864948 8.684414 40 1 0 1.491750 5.950174 7.168693 41 1 0 1.938763 8.470450 2.379774 42 1 0 0.529063 10.867701 -0.869139 43 1 0 -1.335767 11.712405 0.596547 44 1 0 -0.907763 10.831025 5.207150 45 1 0 0.197789 9.919837 6.242131 46 1 0 -0.407940 6.452242 3.720838 47 1 0 -2.174145 6.514489 3.626849 48 1 0 -1.195209 7.385568 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648623 4.215631 4.783234 0.000000 5 N 5.381547 3.407035 5.619110 3.011399 0.000000 6 N 6.198040 4.673020 5.734196 3.115618 1.348595 7 N 7.487663 4.506744 5.763460 4.814839 2.185673 8 N 2.551168 5.225245 7.393336 2.797032 4.522048 9 N 9.328763 12.570238 13.221979 9.008064 10.429927 10 C 7.361476 5.135416 5.788727 4.236682 2.076638 11 C 6.298655 3.293729 5.633385 4.137114 1.342892 12 C 3.966417 2.905167 5.892343 2.415088 1.442021 13 C 3.993412 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065992 5.789480 2.437134 3.822977 15 C 3.753237 3.991309 5.464711 2.908126 5.033180 16 C 1.731540 4.205255 7.104998 2.957269 4.300233 17 C 1.712111 6.241052 9.475711 4.993811 5.949954 18 C 2.538531 6.273894 8.763295 4.101133 5.465136 19 C 8.172122 11.460029 12.314821 7.979499 9.425295 20 C 3.975686 7.546528 9.492259 4.775291 6.240480 21 C 4.688786 8.629796 10.860224 6.111171 7.261957 22 C 6.060152 9.845215 11.672942 6.988372 8.196759 23 C 6.749431 10.108647 11.262234 6.771913 8.244774 24 C 6.283864 9.207819 9.951327 5.598031 7.363360 25 C 4.971697 7.898466 8.994519 4.464879 6.312527 26 C 5.203106 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343239 2.639157 3.661609 28 C 7.502474 4.066980 1.343608 4.020334 4.603978 29 C 7.739056 3.611814 2.347022 4.929684 4.932181 30 C 6.831211 2.344210 3.602363 4.780324 4.372394 31 C 5.528758 1.356124 4.054720 3.668715 3.338862 32 H 8.279891 6.181700 6.175719 4.913410 3.114795 33 H 6.212990 2.659732 5.877816 4.676268 2.126067 34 H 4.143992 4.754263 5.716676 0.972230 3.444619 35 H 2.843828 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130227 10.549196 6.050940 6.849805 37 H 4.411147 8.645030 11.383980 6.626878 7.504361 38 H 6.753998 10.702881 12.724788 8.014644 9.053492 39 H 7.106639 9.646514 9.796295 5.765415 7.683501 40 H 4.914384 7.286590 7.974258 3.589171 5.780554 41 H 6.502123 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.891999 43 H 7.266507 2.557343 4.498979 5.744433 5.025214 44 H 3.697096 2.323005 6.408457 3.345426 2.051627 45 H 3.623255 3.890639 6.706697 2.570729 2.056937 46 H 4.224698 4.805284 5.410888 2.565147 5.211980 47 H 3.539139 4.577211 6.402258 3.902246 5.932044 48 H 4.648301 3.725420 4.679281 3.269543 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802477 12.009802 7.607108 0.000000 10 C 1.318864 1.356005 6.148271 10.857483 0.000000 11 C 2.201574 1.318223 5.760050 11.721240 2.082555 12 C 2.439448 3.586974 3.289150 9.912077 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225018 14 C 4.644594 5.818652 2.463629 10.008938 5.715816 15 C 5.692940 6.888728 3.133433 10.287296 6.727847 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457506 8.095998 2.300788 7.744513 7.710922 18 C 5.735009 7.614986 1.376318 6.843999 7.039724 19 C 8.877268 11.092798 6.465358 1.159305 9.986779 20 C 6.213902 8.285738 2.455675 5.377983 7.509303 21 C 7.218169 9.248109 3.729226 4.819467 8.471439 22 C 7.961582 10.073540 4.867496 3.501174 9.170389 23 C 7.824771 10.033353 5.070905 2.586476 9.005072 24 C 6.909073 9.155072 4.228732 3.501992 8.105949 25 C 6.045628 8.245073 2.849339 4.821080 7.314038 26 C 3.629050 4.166223 4.411392 11.314358 4.264319 27 C 4.008844 4.540351 5.169767 11.529898 4.474926 28 C 4.973179 4.961100 6.512331 12.854701 5.132497 29 C 5.561698 5.071176 7.179931 13.913675 5.583665 30 C 5.291012 4.729121 6.659034 13.743791 5.410199 31 C 4.375656 4.264045 5.336793 12.506170 4.771127 32 H 2.094341 2.144582 6.878291 10.883342 1.077380 33 H 3.224491 2.146678 6.089697 12.470996 3.140215 34 H 3.489371 5.407938 1.967713 8.146244 4.735039 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344578 8.953445 3.340411 7.705256 8.576583 37 H 7.610707 9.502805 4.075151 5.620154 8.844063 38 H 8.829033 10.891524 5.825492 3.482318 10.005551 39 H 7.090363 9.348988 4.862103 3.484377 8.221606 40 H 5.507838 7.693122 2.492085 5.632723 6.770188 41 H 3.959262 4.911739 4.922415 10.755435 4.542894 42 H 6.473371 5.757254 8.248443 14.921778 6.350082 43 H 6.046210 5.200213 7.413642 14.632955 6.069626 44 H 3.282813 3.900792 3.764351 10.636277 4.106706 45 H 2.614783 4.194881 2.694327 8.932781 3.811816 46 H 5.622772 7.071650 2.925259 9.532110 6.709860 47 H 6.653367 7.842080 3.442721 10.484616 7.719392 48 H 5.883869 6.795916 4.133253 11.228465 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865814 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055166 4.644153 4.772856 3.903954 4.683435 18 C 6.702957 4.263322 4.239470 3.656740 4.326441 19 C 10.730679 8.837604 8.883704 8.882141 9.192053 20 C 7.543887 5.242747 5.251220 4.913003 5.438446 21 C 8.528469 6.307842 6.508922 6.130995 6.726001 22 C 9.482934 7.379760 7.568376 7.321354 7.829952 23 C 9.563770 7.549654 7.587099 7.508786 7.869216 24 C 8.699991 6.689574 6.544516 6.558752 6.808108 25 C 7.654280 5.489364 5.290291 5.200564 5.507916 26 C 3.286698 2.527579 1.516864 2.516092 3.004562 27 C 4.015957 3.635033 2.525562 3.555352 3.568936 28 C 4.597024 4.770494 3.793368 4.696419 4.573080 29 C 4.611665 5.105910 4.334036 5.072249 5.081585 30 C 3.982523 4.384335 3.832071 4.406301 4.702615 31 C 3.267449 3.082451 2.547026 3.133513 3.707965 32 H 3.122628 4.453056 5.120714 6.636835 7.565503 33 H 1.077258 2.824839 3.698135 4.708391 5.895275 34 H 4.697016 2.633762 1.919647 2.483459 3.013879 35 H 4.636693 2.754302 2.157624 1.089691 2.154098 36 H 7.920496 5.584615 5.822685 4.937014 5.689054 37 H 8.702513 6.485016 6.814052 6.306310 7.010534 38 H 10.308092 8.251579 8.534825 8.253751 8.806355 39 H 9.005006 7.135438 6.874205 7.026178 7.143459 40 H 7.113593 4.984524 4.556709 4.566850 4.735502 41 H 4.521911 3.892938 2.721754 3.781077 3.655998 42 H 5.435045 6.152904 5.413376 6.115618 6.037967 43 H 4.440112 5.042625 4.676277 5.094727 5.453757 44 H 2.641370 1.086391 2.182793 2.664380 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180249 4.173878 2.771179 2.157545 1.088315 47 H 6.752940 4.686626 3.498717 2.163836 1.088399 48 H 5.817125 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714052 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835228 6.192130 5.723863 10.261828 6.736605 27 C 4.828746 7.189101 6.532479 10.539385 7.366119 28 C 6.072042 8.467767 7.876914 11.882614 8.742273 29 C 6.522587 8.911169 8.508718 12.903272 9.519755 30 C 5.828407 8.133709 7.910527 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056286 8.494523 7.725637 10.095562 8.029965 33 H 5.475626 7.186638 7.019933 11.443286 8.012795 34 H 2.475533 4.219780 3.209175 7.091237 3.807388 35 H 2.117476 4.259313 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851586 5.051154 4.634887 2.667019 3.396711 39 H 6.157446 5.875625 4.619386 2.667692 3.397125 40 H 3.755725 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104828 6.271760 9.807063 6.924391 42 H 7.579834 9.970932 9.580762 13.925783 10.588272 43 H 6.473449 8.682426 8.600892 13.557674 9.809162 44 H 3.045360 4.662990 4.600177 9.537662 5.744826 45 H 2.630124 3.928252 3.453824 7.855833 4.313790 46 H 2.745228 4.783689 4.141564 8.473387 5.015250 47 H 2.699283 4.526995 4.395812 9.380750 5.560394 48 H 3.427759 5.713914 5.375404 10.150887 6.475466 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708357 9.621411 9.373721 8.144680 7.051945 28 C 10.085305 11.002962 10.737488 9.490131 8.418094 29 C 10.820793 11.835272 11.697764 10.510044 9.360669 30 C 10.278918 11.387226 11.410095 10.320380 9.088978 31 C 8.922699 10.050318 10.128456 9.088309 7.828907 32 H 8.952208 9.515749 9.234399 8.341168 7.701043 33 H 8.978916 10.029556 10.217122 9.383585 8.255779 34 H 5.152274 6.030238 5.847310 4.707370 3.523088 35 H 6.801947 8.063851 8.378088 7.511905 6.140011 36 H 2.910539 4.235528 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090349 8.710383 7.424916 6.429676 42 H 11.895427 12.901269 12.738039 11.530912 10.401182 43 H 10.988959 12.147507 12.255270 11.215594 9.954340 44 H 6.706746 7.877198 8.208332 7.448673 6.200779 45 H 5.307369 6.353986 6.568878 5.799360 4.633433 46 H 6.364371 7.339669 7.212920 6.060906 4.841230 47 H 6.750104 7.894859 8.043431 7.082313 5.781826 48 H 7.781502 8.868931 8.852988 7.736374 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146338 5.145797 5.725033 6.274617 6.269670 33 H 3.384854 4.294091 4.722431 4.435534 3.549211 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235101 8.257749 9.529642 9.937894 9.111981 37 H 8.324841 9.154285 10.513498 11.134179 10.470007 38 H 10.034901 10.648231 12.030658 12.830838 12.334619 39 H 8.106718 8.179946 9.477242 10.591410 10.541752 40 H 5.850885 6.104221 7.452404 8.450280 8.274832 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443952 4.433379 5.669102 6.124916 5.452022 46 H 3.360023 3.612573 4.717618 5.485747 5.324488 47 H 3.996334 4.612019 5.523573 5.913413 5.448342 48 H 2.664201 3.039441 3.796028 4.215354 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728708 0.000000 33 H 2.925719 4.152312 0.000000 34 H 4.416534 5.378304 5.239269 0.000000 35 H 2.802891 7.007233 4.400772 3.492134 0.000000 36 H 7.762256 9.341207 8.022054 5.255959 5.199290 37 H 9.095789 9.397679 9.049951 5.699032 6.827649 38 H 10.983218 10.334290 10.833363 7.059783 8.936282 39 H 9.382276 8.349229 9.756922 4.968008 8.038922 40 H 7.071501 7.170670 7.728506 2.697852 5.585444 41 H 3.358204 5.068141 4.992446 3.153528 4.414106 42 H 3.376697 6.959449 5.209169 6.904070 5.946093 43 H 2.129267 6.949325 3.779345 6.532674 4.528912 44 H 2.970168 5.152674 2.544655 3.532853 2.452074 45 H 4.131225 4.678895 3.707841 2.392753 3.254891 46 H 4.353080 7.437931 6.386806 2.556861 3.053972 47 H 4.501045 8.581254 6.690956 3.842506 2.509438 48 H 3.199730 7.599705 5.770407 3.655828 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845902 10.140891 7.356132 5.430043 42 H 10.993074 12.212237 13.901594 11.573618 9.471831 43 H 9.607856 11.095344 13.061154 11.490801 9.186472 44 H 5.523348 6.715920 8.683760 7.987674 5.781698 45 H 4.825258 5.497345 7.203562 6.322939 4.276808 46 H 5.801266 6.804497 8.360319 6.285751 3.968450 47 H 5.430095 6.938906 8.819481 7.495955 5.128538 48 H 6.718452 8.073491 9.858038 7.989909 5.623945 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713563 0.000000 45 H 4.477669 7.181806 6.118636 1.767398 0.000000 46 H 3.373223 6.437557 6.188002 4.651096 4.329901 47 H 4.721969 6.817015 6.074861 4.767972 4.905320 48 H 3.317006 5.104614 4.705766 4.427637 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769895364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371423345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000028 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2728 373. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004715 0.000001679 2 9 0.000002550 0.000003735 0.000001760 3 9 -0.000002210 -0.000001645 -0.000000808 4 8 -0.000000956 -0.000000922 -0.000000443 5 7 0.000003923 -0.000001324 0.000000464 6 7 0.000003849 -0.000003132 -0.000000601 7 7 0.000006131 -0.000002548 0.000000085 8 7 -0.000001125 0.000000891 0.000000204 9 7 -0.000003222 -0.000006732 -0.000002866 10 6 0.000005351 -0.000003907 -0.000000549 11 6 0.000005633 -0.000000531 0.000000547 12 6 0.000002663 0.000000744 0.000000617 13 6 0.000000472 0.000000559 0.000000412 14 6 -0.000000921 0.000002783 0.000000878 15 6 -0.000003317 0.000002896 0.000000353 16 6 -0.000001060 0.000002788 0.000000760 17 6 -0.000000201 0.000003273 0.000001218 18 6 -0.000001105 0.000001302 0.000000262 19 6 -0.000003296 -0.000005179 -0.000002474 20 6 -0.000001535 -0.000000362 -0.000000430 21 6 -0.000000885 -0.000000308 -0.000000197 22 6 -0.000001396 -0.000001894 -0.000000838 23 6 -0.000002366 -0.000003701 -0.000001702 24 6 -0.000003100 -0.000003757 -0.000001822 25 6 -0.000002555 -0.000002150 -0.000001174 26 6 0.000000090 0.000000876 0.000000248 27 6 -0.000000959 -0.000000444 -0.000000319 28 6 -0.000000649 -0.000000390 -0.000000571 29 6 0.000000063 0.000001150 0.000000564 30 6 0.000001348 0.000002573 0.000001160 31 6 0.000001511 0.000002366 0.000001018 32 1 0.000005580 -0.000005643 -0.000001075 33 1 0.000005854 0.000000727 0.000001148 34 1 -0.000001120 -0.000001008 -0.000000518 35 1 0.000000000 0.000004079 0.000001447 36 1 -0.000000095 0.000003889 0.000001368 37 1 -0.000000081 0.000001024 0.000000356 38 1 -0.000000942 -0.000001817 -0.000000839 39 1 -0.000003915 -0.000005127 -0.000002447 40 1 -0.000003073 -0.000002240 -0.000001272 41 1 -0.000001798 -0.000001758 -0.000000881 42 1 0.000000145 0.000001261 0.000000460 43 1 0.000002270 0.000003799 0.000001703 44 1 0.000003470 0.000001898 0.000001317 45 1 0.000002624 0.000000059 0.000000397 46 1 -0.000004197 0.000001582 -0.000000051 47 1 -0.000004132 0.000004409 0.000000867 48 1 -0.000003434 0.000003144 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000060 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 9.55D-12 DEPred=-1.92D-11 R=-4.98D-01 Trust test=-4.98D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.83636905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42804 0.57196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 0.00000 1.91803 A34 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 -0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 -0.00000 0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 0.00000 0.00001 -0.00000 0.00001 3.13317 D3 0.00537 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00001 0.00000 0.00001 1.23637 D6 -0.85903 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.348284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102051 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318831 9.176360 -0.076740 4 8 0 1.178285 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363786 11.070273 5.335501 7 7 0 2.163359 13.021390 4.213837 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574659 4.013474 12.030604 10 6 0 2.969196 12.138479 4.854029 11 6 0 0.981872 12.445088 4.312209 12 6 0 0.046743 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259691 7.087763 3.486263 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170222 7.374763 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207144 6.275955 10.079602 22 6 0 0.688112 5.664680 10.935349 23 6 0 1.889300 5.153231 10.433615 24 6 0 2.179056 5.260891 9.070844 25 6 0 1.273962 5.871892 8.223260 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220313 9.175152 1.993050 28 6 0 1.315265 9.632003 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959594 31 6 0 -0.701805 10.541718 2.258279 32 1 0 4.029102 12.288366 4.976011 33 1 0 0.044321 12.819364 3.936178 34 1 0 0.998555 7.859068 5.327146 35 1 0 -2.084889 8.972556 4.124024 36 1 0 -2.727217 7.231655 8.980907 37 1 0 -1.123466 6.681976 10.483719 38 1 0 0.467943 5.586115 11.989915 39 1 0 3.106865 4.864880 8.684391 40 1 0 1.491724 5.950128 7.168679 41 1 0 1.938775 8.470461 2.379788 42 1 0 0.529069 10.867678 -0.869145 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907779 10.831033 5.207138 45 1 0 0.197770 9.919856 6.242131 46 1 0 -0.407924 6.452240 3.720857 47 1 0 -2.174129 6.514484 3.626849 48 1 0 -1.195182 7.385559 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381519 3.407041 5.619115 3.011396 0.000000 6 N 6.198007 4.673030 5.734220 3.115622 1.348595 7 N 7.487636 4.506753 5.763461 4.814831 2.185673 8 N 2.551168 5.225251 7.393331 2.797032 4.522058 9 N 9.328763 12.570253 13.221962 9.008061 10.429957 10 C 7.361445 5.135428 5.788748 4.236681 2.076638 11 C 6.298632 3.293734 5.633375 4.137105 1.342893 12 C 3.966392 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753253 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949934 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314806 7.979497 9.425323 20 C 3.975685 7.546535 9.492250 4.775287 6.240489 21 C 4.688787 8.629800 10.860211 6.111159 7.261951 22 C 6.060153 9.845221 11.672928 6.988362 8.196762 23 C 6.749431 10.108660 11.262221 6.771910 8.244797 24 C 6.283862 9.207835 9.951318 5.598036 7.363399 25 C 4.971695 7.898480 8.994512 4.464886 6.312562 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932189 30 C 6.831205 2.344210 3.602362 4.780324 4.372402 31 C 5.528751 1.356124 4.054720 3.668715 3.338868 32 H 8.279857 6.181714 6.175751 4.913411 3.114795 33 H 6.212972 2.659726 5.877788 4.676252 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130221 10.549191 6.050929 6.849780 37 H 4.411150 8.645028 11.383965 6.626860 7.504337 38 H 6.754000 10.702886 12.724771 8.014630 9.053487 39 H 7.106637 9.646534 9.796288 5.765428 7.683556 40 H 4.914380 7.286607 7.974257 3.589190 5.780605 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.892008 43 H 7.266500 2.557343 4.498978 5.744434 5.025222 44 H 3.697071 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890638 6.706699 2.570729 2.056936 46 H 4.224709 4.805285 5.410893 2.565153 5.211983 47 H 3.539168 4.577204 6.402253 3.902250 5.932043 48 H 4.648319 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802502 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857510 0.000000 11 C 2.201574 1.318223 5.760060 11.721275 2.082555 12 C 2.439447 3.586973 3.289163 9.912103 3.467110 13 C 3.200926 4.418588 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287272 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186788 17 C 6.457476 8.095978 2.300788 7.744513 7.710894 18 C 5.734999 7.614983 1.376318 6.843998 7.039715 19 C 8.877289 11.092829 6.465356 1.159306 9.986803 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218148 9.248101 3.729225 4.819468 8.471420 22 C 7.961571 10.073542 4.867495 3.501175 9.170380 23 C 7.824787 10.033378 5.070903 2.586476 9.005090 24 C 6.909112 9.155114 4.228731 3.501991 8.105990 25 C 6.045662 8.245108 2.849338 4.821079 7.314072 26 C 3.629065 4.166224 4.411393 11.314360 4.264331 27 C 4.008864 4.540350 5.169765 11.529890 4.474941 28 C 4.973203 4.961102 6.512329 12.854692 5.132519 29 C 5.561722 5.071184 7.179929 13.913672 5.583689 30 C 5.291032 4.729131 6.659035 13.743795 5.410221 31 C 4.375673 4.264052 5.336795 12.506177 4.771143 32 H 2.094341 2.144582 6.878295 10.883366 1.077380 33 H 3.224491 2.146679 6.089709 12.471036 3.140215 34 H 3.489378 5.407937 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344541 8.953419 3.340411 7.705257 8.576547 37 H 7.610665 9.502779 4.075150 5.620154 8.844022 38 H 8.829011 10.891516 5.825491 3.482319 10.005529 39 H 7.090425 9.349048 4.862102 3.484375 8.221670 40 H 5.507896 7.693174 2.492084 5.632723 6.770245 41 H 3.959279 4.911734 4.922411 10.755422 4.542905 42 H 6.473397 5.757264 8.248441 14.921772 6.350108 43 H 6.046230 5.200227 7.413644 14.632962 6.069648 44 H 3.282811 3.900794 3.764366 10.636309 4.106706 45 H 2.614777 4.194881 2.694343 8.932813 3.811813 46 H 5.622782 7.071651 2.925241 9.532075 6.709868 47 H 6.653373 7.842077 3.442714 10.484594 7.719396 48 H 5.883874 6.795911 4.133242 11.228437 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644138 4.772848 3.903954 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730712 8.837629 8.883709 8.882137 9.192031 20 C 7.543900 5.242758 5.251221 4.913001 5.438435 21 C 8.528470 6.307842 6.508917 6.130994 6.725996 22 C 9.482943 7.379767 7.568374 7.321352 7.829941 23 C 9.563797 7.549676 7.587103 7.508782 7.869197 24 C 8.700032 6.689608 6.544526 6.558748 6.808082 25 C 7.654315 5.489395 5.290301 5.200560 5.507892 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015947 3.635034 2.525562 3.555352 3.568935 28 C 4.597016 4.770495 3.793368 4.696418 4.573077 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636838 7.565511 33 H 1.077258 2.824838 3.698123 4.708384 5.895263 34 H 4.697015 2.633767 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920478 5.584596 5.822676 4.937015 5.689064 37 H 8.702497 6.485002 6.814041 6.306309 7.010536 38 H 10.308094 8.251580 8.534819 8.253749 8.806348 39 H 9.005061 7.135483 6.874221 7.026174 7.143427 40 H 7.113640 4.984567 4.556727 4.566846 4.735471 41 H 4.521899 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429125 7.715332 32 H 7.056281 8.494490 7.725623 10.095582 8.029961 33 H 5.475625 7.186632 7.019940 11.443323 8.012812 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682422 8.600893 13.557681 9.809165 44 H 3.045361 4.662980 4.600183 9.537691 5.744841 45 H 2.630120 3.928231 3.453824 7.855864 4.313804 46 H 2.745225 4.783691 4.141553 8.473354 5.015230 47 H 2.699288 4.527013 4.395815 9.380730 5.560388 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889282 6.678358 27 C 8.708347 9.621401 9.373715 8.144679 7.051944 28 C 10.085295 11.002952 10.737481 9.490128 8.418092 29 C 10.820786 11.835266 11.697761 10.510044 9.360670 30 C 10.278915 11.387225 11.410097 10.320387 9.088984 31 C 8.922697 10.050318 10.128461 9.088318 7.828915 32 H 8.952180 9.515731 9.234412 8.341208 7.701076 33 H 8.978926 10.029574 10.217154 9.383625 8.255813 34 H 5.152262 6.030228 5.847308 4.707376 3.523094 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090334 8.710372 7.424911 6.429673 42 H 11.895420 12.901262 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255276 11.215603 9.954347 44 H 6.706753 7.877212 8.208359 7.448709 6.200811 45 H 5.307368 6.353995 6.568906 5.799402 4.633473 46 H 6.364356 7.339648 7.212890 6.060870 4.841196 47 H 6.750107 7.894856 8.043414 7.082287 5.781803 48 H 7.781494 8.868918 8.852965 7.736345 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725063 6.274650 6.269698 33 H 3.384833 4.294065 4.722404 4.435510 3.549191 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324831 9.154272 10.513485 11.134170 10.470000 38 H 10.034894 10.648219 12.030646 12.830830 12.334616 39 H 8.106728 8.179949 9.477242 10.591414 10.541761 40 H 5.850897 6.104227 7.452407 8.450284 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728728 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762251 9.341165 8.022045 5.255948 5.199292 37 H 9.095783 9.397629 9.049948 5.699015 6.827651 38 H 10.983216 10.334258 10.833375 7.059770 8.936284 39 H 9.382290 8.349296 9.756973 4.968020 8.038922 40 H 7.071513 7.170728 7.728547 2.697872 5.585442 41 H 3.358203 5.068160 4.992421 3.153526 4.414106 42 H 3.376697 6.959485 5.209145 6.904069 5.946091 43 H 2.129267 6.949354 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556856 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199725 7.599711 5.770388 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845886 10.140874 7.356130 5.430047 42 H 10.993070 12.212228 13.901585 11.573619 9.471833 43 H 9.607851 11.095340 13.061154 11.490813 9.186481 44 H 5.523333 6.715915 8.683769 7.987718 5.781738 45 H 4.825232 5.497327 7.203563 6.322993 4.276862 46 H 5.801269 6.804490 8.360301 6.285708 3.968407 47 H 5.430117 6.938920 8.819483 7.495920 5.128502 48 H 6.718463 8.073491 9.858028 7.989873 5.623912 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188004 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769409210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370937171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000017 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004709 0.000001691 2 9 0.000002560 0.000003767 0.000001743 3 9 -0.000002047 -0.000001719 -0.000000951 4 8 -0.000000868 -0.000001058 -0.000000515 5 7 0.000004059 -0.000001037 0.000000285 6 7 0.000003853 -0.000003131 -0.000000536 7 7 0.000006315 -0.000002531 0.000000115 8 7 -0.000001266 0.000001038 0.000000110 9 7 -0.000003388 -0.000006641 -0.000002926 10 6 0.000005290 -0.000003938 -0.000000569 11 6 0.000005459 -0.000000746 0.000000625 12 6 0.000002690 0.000000517 0.000000602 13 6 0.000000254 0.000000688 0.000000272 14 6 -0.000000909 0.000002756 0.000000851 15 6 -0.000003337 0.000002979 0.000000538 16 6 -0.000000795 0.000002645 0.000000807 17 6 -0.000000390 0.000003257 0.000001100 18 6 -0.000001029 0.000001296 0.000000322 19 6 -0.000002938 -0.000005345 -0.000002329 20 6 -0.000001517 -0.000000403 -0.000000348 21 6 -0.000000950 -0.000000299 -0.000000260 22 6 -0.000001440 -0.000001895 -0.000000906 23 6 -0.000002470 -0.000003648 -0.000001720 24 6 -0.000003060 -0.000003756 -0.000001834 25 6 -0.000002578 -0.000002144 -0.000001183 26 6 0.000000275 0.000000872 0.000000343 27 6 -0.000000924 -0.000000519 -0.000000312 28 6 -0.000000902 -0.000000373 -0.000000240 29 6 0.000000179 0.000001198 0.000000433 30 6 0.000001335 0.000002596 0.000001150 31 6 0.000001350 0.000002405 0.000001083 32 1 0.000005585 -0.000005626 -0.000001121 33 1 0.000005827 0.000000837 0.000001227 34 1 -0.000001106 -0.000001004 -0.000000530 35 1 -0.000000035 0.000004085 0.000001454 36 1 -0.000000055 0.000003887 0.000001382 37 1 -0.000000075 0.000001015 0.000000350 38 1 -0.000000950 -0.000001830 -0.000000788 39 1 -0.000003899 -0.000005101 -0.000002440 40 1 -0.000003052 -0.000002216 -0.000001284 41 1 -0.000001799 -0.000001728 -0.000000909 42 1 0.000000140 0.000001267 0.000000459 43 1 0.000002267 0.000003800 0.000001716 44 1 0.000003433 0.000002000 0.000001258 45 1 0.000002603 0.000000016 0.000000427 46 1 -0.000004179 0.000001579 -0.000000102 47 1 -0.000004137 0.000004353 0.000000892 48 1 -0.000003442 0.000003124 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 9.09D-12 DEPred=-2.35D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.72916674D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.490098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102025 6.705059 2 9 0 -1.702558 11.028483 3.033288 3 9 0 2.318817 9.176360 -0.076750 4 8 0 1.178281 8.316384 4.488221 5 7 0 1.080225 11.285383 4.982136 6 7 0 2.363803 11.070248 5.335478 7 7 0 2.163371 13.021379 4.213840 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574666 4.013512 12.030623 10 6 0 2.969213 12.138456 4.854009 11 6 0 0.981882 12.445083 4.312222 12 6 0 0.046755 10.313266 5.239724 13 6 0 0.063704 9.133608 4.237818 14 6 0 -1.257058 8.317693 4.394702 15 6 0 -1.259704 7.087767 3.486257 16 6 0 -1.426516 7.894088 5.823186 17 6 0 -2.170233 7.374738 8.071359 18 6 0 -0.876684 7.028113 7.795297 19 6 0 2.819465 4.524392 11.314619 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207160 6.275935 10.079598 22 6 0 0.688098 5.664670 10.935349 23 6 0 1.889302 5.153250 10.433624 24 6 0 2.179071 5.260929 9.070857 25 6 0 1.273975 5.871920 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175149 1.993044 28 6 0 1.315257 9.632006 0.691713 29 6 0 0.419266 10.535686 0.152280 30 6 0 -0.609690 11.000321 0.959604 31 6 0 -0.701802 10.541726 2.258286 32 1 0 4.029122 12.288336 4.975976 33 1 0 0.044328 12.819371 3.936211 34 1 0 0.998554 7.859057 5.327138 35 1 0 -2.084890 8.972563 4.124028 36 1 0 -2.727231 7.231620 8.980893 37 1 0 -1.123495 6.681933 10.483709 38 1 0 0.467919 5.586090 11.989912 39 1 0 3.106893 4.864941 8.684411 40 1 0 1.491748 5.950171 7.168692 41 1 0 1.938765 8.470451 2.379776 42 1 0 0.529064 10.867695 -0.869140 43 1 0 -1.335768 11.712400 0.596544 44 1 0 -0.907765 10.831027 5.207148 45 1 0 0.197787 9.919841 6.242131 46 1 0 -0.407939 6.452241 3.720843 47 1 0 -2.174144 6.514490 3.626847 48 1 0 -1.195202 7.385567 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846123 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381542 3.407035 5.619111 3.011399 0.000000 6 N 6.198035 4.673020 5.734199 3.115618 1.348595 7 N 7.487658 4.506745 5.763462 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570240 13.221975 9.008063 10.429933 10 C 7.361471 5.135417 5.788731 4.236682 2.076638 11 C 6.298650 3.293729 5.633384 4.137113 1.342893 12 C 3.966412 2.905166 5.892344 2.415088 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493484 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753240 3.991308 5.464710 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475710 4.993809 5.949951 18 C 2.538531 6.273895 8.763293 4.101131 5.465136 19 C 8.172122 11.460032 12.314818 7.979499 9.425301 20 C 3.975686 7.546529 9.492257 4.775290 6.240483 21 C 4.688786 8.629798 10.860223 6.111169 7.261959 22 C 6.060152 9.845216 11.672940 6.988371 8.196763 23 C 6.749432 10.108649 11.262231 6.771912 8.244779 24 C 6.283863 9.207821 9.951324 5.598031 7.363366 25 C 4.971697 7.898467 8.994516 4.464879 6.312532 26 C 5.203105 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343240 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932182 30 C 6.831210 2.344210 3.602363 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338862 32 H 8.279886 6.181701 6.175724 4.913411 3.114795 33 H 6.212986 2.659730 5.877813 4.676265 2.126067 34 H 4.143990 4.754263 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012909 36 H 2.442867 7.130226 10.549195 6.050938 6.849801 37 H 4.411148 8.645032 11.383978 6.626876 7.504361 38 H 6.753998 10.702883 12.724786 8.014642 9.053495 39 H 7.106639 9.646515 9.796292 5.765415 7.683508 40 H 4.914383 7.286591 7.974256 3.589171 5.780559 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892001 43 H 7.266506 2.557343 4.498979 5.744433 5.025214 44 H 3.697091 2.323005 6.408458 3.345426 2.051627 45 H 3.623250 3.890639 6.706697 2.570729 2.056937 46 H 4.224699 4.805285 5.410891 2.565150 5.211982 47 H 3.539145 4.577208 6.402256 3.902248 5.932043 48 H 4.648305 3.725419 4.679277 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685967 0.000000 9 N 9.802483 12.009810 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857490 0.000000 11 C 2.201574 1.318223 5.760052 11.721247 2.082555 12 C 2.439448 3.586974 3.289153 9.912082 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225019 14 C 4.644594 5.818652 2.463628 10.008937 5.715817 15 C 5.692941 6.888728 3.133431 10.287292 6.727848 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457502 8.095995 2.300788 7.744513 7.710918 18 C 5.735009 7.614986 1.376318 6.843999 7.039723 19 C 8.877274 11.092805 6.465358 1.159305 9.986786 20 C 6.213903 8.285740 2.455675 5.377983 7.509305 21 C 7.218170 9.248111 3.729226 4.819467 8.471440 22 C 7.961584 10.073544 4.867496 3.501174 9.170392 23 C 7.824776 10.033359 5.070904 2.586476 9.005078 24 C 6.909080 9.155079 4.228732 3.501992 8.105956 25 C 6.045633 8.245078 2.849339 4.821079 7.314043 26 C 3.629052 4.166223 4.411392 11.314358 4.264321 27 C 4.008847 4.540352 5.169766 11.529896 4.474929 28 C 4.973182 4.961101 6.512330 12.854698 5.132501 29 C 5.561702 5.071178 7.179930 13.913674 5.583668 30 C 5.291014 4.729122 6.659034 13.743791 5.410202 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878293 10.883349 1.077380 33 H 3.224491 2.146678 6.089699 12.471004 3.140215 34 H 3.489374 5.407939 1.967712 8.146243 4.735040 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344573 8.953441 3.340411 7.705256 8.576578 37 H 7.610706 9.502806 4.075151 5.620154 8.844062 38 H 8.829035 10.891528 5.825492 3.482318 10.005553 39 H 7.090372 9.348996 4.862102 3.484376 8.221616 40 H 5.507844 7.693128 2.492084 5.632723 6.770195 41 H 3.959265 4.911740 4.922414 10.755432 4.542897 42 H 6.473375 5.757256 8.248442 14.921776 6.350086 43 H 6.046212 5.200214 7.413642 14.632956 6.069628 44 H 3.282812 3.900793 3.764353 10.636282 4.106706 45 H 2.614782 4.194881 2.694331 8.932786 3.811816 46 H 5.622775 7.071652 2.925255 9.532103 6.709864 47 H 6.653369 7.842079 3.442722 10.484615 7.719393 48 H 5.883868 6.795913 4.133251 11.228459 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055164 4.644151 4.772854 3.903954 4.683436 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730686 8.837609 8.883704 8.882140 9.192049 20 C 7.543890 5.242749 5.251220 4.913002 5.438444 21 C 8.528472 6.307844 6.508922 6.130995 6.726000 22 C 9.482938 7.379763 7.568376 7.321354 7.829950 23 C 9.563776 7.549659 7.587099 7.508785 7.869213 24 C 8.699997 6.689579 6.544516 6.558751 6.808104 25 C 7.654285 5.489368 5.290291 5.200563 5.507912 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015957 3.635033 2.525562 3.555352 3.568935 28 C 4.597024 4.770494 3.793368 4.696419 4.573079 29 C 4.611665 5.105911 4.334036 5.072248 5.081583 30 C 3.982523 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120715 6.636835 7.565505 33 H 1.077258 2.824839 3.698133 4.708389 5.895272 34 H 4.697017 2.633763 1.919647 2.483459 3.013878 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920493 5.584612 5.822683 4.937014 5.689056 37 H 8.702515 6.485017 6.814052 6.306311 7.010534 38 H 10.308097 8.251582 8.534825 8.253751 8.806354 39 H 9.005013 7.135444 6.874206 7.026177 7.143454 40 H 7.113598 4.984528 4.556710 4.566849 4.735498 41 H 4.521910 3.892938 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115618 6.037966 43 H 4.440112 5.042625 4.676277 5.094726 5.453756 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180251 4.173879 2.771180 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817122 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828745 7.189100 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780701 6.560072 11.429120 7.715330 32 H 7.056286 8.494518 7.725636 10.095568 8.029967 33 H 5.475625 7.186637 7.019934 11.443293 8.012798 34 H 2.475532 4.219778 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271758 9.807060 6.924389 42 H 7.579833 9.970932 9.580761 13.925782 10.588271 43 H 6.473448 8.682425 8.600892 13.557675 9.809163 44 H 3.045360 4.662988 4.600177 9.537667 5.744828 45 H 2.630124 3.928249 3.453824 7.855839 4.313793 46 H 2.745227 4.783688 4.141561 8.473380 5.015245 47 H 2.699285 4.527000 4.395814 9.380749 5.560395 48 H 3.427759 5.713916 5.375403 10.150881 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708356 9.621410 9.373720 8.144679 7.051943 28 C 10.085304 11.002961 10.737486 9.490129 8.418092 29 C 10.820792 11.835271 11.697763 10.510043 9.360668 30 C 10.278918 11.387226 11.410095 10.320380 9.088978 31 C 8.922699 10.050319 10.128457 9.088310 7.828907 32 H 8.952208 9.515751 9.234404 8.341175 7.701048 33 H 8.978920 10.029562 10.217128 9.383590 8.255784 34 H 5.152272 6.030236 5.847309 4.707370 3.523087 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910540 4.235529 5.267108 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289038 9.090346 8.710381 7.424914 6.429674 42 H 11.895426 12.901268 12.738038 11.530911 10.401181 43 H 10.988959 12.147508 12.255271 11.215595 9.954340 44 H 6.706749 7.877202 8.208336 7.448678 6.200783 45 H 5.307371 6.353989 6.568884 5.799366 4.633438 46 H 6.364367 7.339664 7.212914 6.060899 4.841223 47 H 6.750106 7.894860 8.043431 7.082312 5.781826 48 H 7.781500 8.868928 8.852983 7.736368 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145801 5.725038 6.274622 6.269674 33 H 3.384850 4.294087 4.722428 4.435531 3.549208 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037524 36 H 7.235099 8.257748 9.529641 9.937893 9.111980 37 H 8.324841 9.154285 10.513497 11.134179 10.470007 38 H 10.034901 10.648230 12.030657 12.830838 12.334619 39 H 8.106718 8.179944 9.477240 10.591409 10.541751 40 H 5.850885 6.104219 7.452403 8.450278 8.274831 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360025 3.612576 4.717620 5.485749 5.324489 47 H 3.996332 4.612018 5.523570 5.913409 5.448337 48 H 2.664198 3.039437 3.796024 4.215351 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378306 5.239269 0.000000 35 H 2.802891 7.007233 4.400770 3.492133 0.000000 36 H 7.762255 9.341201 8.022052 5.255957 5.199291 37 H 9.095790 9.397677 9.049954 5.699030 6.827650 38 H 10.983219 10.334291 10.833368 7.059781 8.936283 39 H 9.382277 8.349239 9.756929 4.968008 8.038921 40 H 7.071500 7.170677 7.728510 2.697852 5.585443 41 H 3.358203 5.068145 4.992443 3.153528 4.414105 42 H 3.376697 6.959454 5.209166 6.904070 5.946092 43 H 2.129267 6.949329 3.779342 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678894 3.707841 2.392754 3.254890 46 H 4.353081 7.437935 6.386805 2.556861 3.053972 47 H 4.501041 8.581256 6.690952 3.842507 2.509437 48 H 3.199728 7.599704 5.770402 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845900 10.140889 7.356130 5.430041 42 H 10.993073 12.212237 13.901594 11.573616 9.471829 43 H 9.607855 11.095345 13.061156 11.490801 9.186471 44 H 5.523345 6.715922 8.683763 7.987679 5.781701 45 H 4.825254 5.497346 7.203565 6.322946 4.276813 46 H 5.801265 6.804494 8.360313 6.285743 3.968443 47 H 5.430100 6.938909 8.819482 7.495953 5.128536 48 H 6.718455 8.073491 9.858035 7.989901 5.623938 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373226 6.437559 6.188003 4.651096 4.329902 47 H 4.721968 6.817010 6.074856 4.767971 4.905321 48 H 3.317002 5.104611 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769957422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371485392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000011 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3090 784. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3448 3300. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000004725 0.000001673 2 9 0.000002576 0.000003736 0.000001729 3 9 -0.000002093 -0.000001696 -0.000000900 4 8 -0.000000909 -0.000001003 -0.000000459 5 7 0.000003861 -0.000001126 0.000000321 6 7 0.000003871 -0.000003175 -0.000000493 7 7 0.000006153 -0.000002573 0.000000082 8 7 -0.000001208 0.000000927 0.000000168 9 7 -0.000003324 -0.000006685 -0.000002920 10 6 0.000005377 -0.000003847 -0.000000570 11 6 0.000005581 -0.000000681 0.000000577 12 6 0.000002678 0.000000613 0.000000609 13 6 0.000000369 0.000000703 0.000000312 14 6 -0.000000911 0.000002770 0.000000875 15 6 -0.000003335 0.000002931 0.000000430 16 6 -0.000000970 0.000002741 0.000000757 17 6 -0.000000220 0.000003264 0.000001165 18 6 -0.000001086 0.000001281 0.000000364 19 6 -0.000002953 -0.000005363 -0.000002249 20 6 -0.000001538 -0.000000361 -0.000000440 21 6 -0.000000889 -0.000000295 -0.000000258 22 6 -0.000001509 -0.000001844 -0.000000827 23 6 -0.000002526 -0.000003624 -0.000001728 24 6 -0.000003073 -0.000003752 -0.000001974 25 6 -0.000002628 -0.000002126 -0.000001187 26 6 0.000000084 0.000000949 0.000000273 27 6 -0.000000991 -0.000000468 -0.000000238 28 6 -0.000000788 -0.000000348 -0.000000462 29 6 0.000000095 0.000001191 0.000000496 30 6 0.000001323 0.000002553 0.000001249 31 6 0.000001535 0.000002307 0.000001035 32 1 0.000005587 -0.000005638 -0.000001083 33 1 0.000005885 0.000000767 0.000001194 34 1 -0.000001107 -0.000001003 -0.000000537 35 1 -0.000000008 0.000004061 0.000001458 36 1 -0.000000072 0.000003892 0.000001372 37 1 -0.000000072 0.000001036 0.000000360 38 1 -0.000000926 -0.000001818 -0.000000810 39 1 -0.000003880 -0.000005150 -0.000002443 40 1 -0.000003062 -0.000002247 -0.000001267 41 1 -0.000001769 -0.000001755 -0.000000892 42 1 0.000000147 0.000001257 0.000000461 43 1 0.000002266 0.000003797 0.000001696 44 1 0.000003487 0.000001937 0.000001299 45 1 0.000002618 0.000000046 0.000000396 46 1 -0.000004191 0.000001582 -0.000000077 47 1 -0.000004128 0.000004385 0.000000879 48 1 -0.000003436 0.000003125 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000053 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -2.41D-11 DEPred=-4.49D-12 R= 5.37D+00 Trust test= 5.37D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.49442826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 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D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02897 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.235701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902047 8.102107 6.705091 2 9 0 -1.702583 11.028451 3.033249 3 9 0 2.318859 9.176358 -0.076721 4 8 0 1.178294 8.316430 4.488254 5 7 0 1.080183 11.285422 4.982139 6 7 0 2.363750 11.070324 5.335546 7 7 0 2.163330 13.021413 4.213833 8 7 0 -0.479513 7.325986 6.511639 9 7 0 3.574646 4.013395 12.030566 10 6 0 2.969160 12.138528 4.854069 11 6 0 0.981849 12.445098 4.312182 12 6 0 0.046719 10.313297 5.239717 13 6 0 0.063704 9.133627 4.237825 14 6 0 -1.257047 8.317690 4.394705 15 6 0 -1.259661 7.087754 3.486275 16 6 0 -1.426508 7.894102 5.823194 17 6 0 -2.170199 7.374818 8.071390 18 6 0 -0.876669 7.028140 7.795308 19 6 0 2.819449 4.524300 11.314576 20 6 0 0.069482 6.386038 8.712874 21 6 0 -0.207111 6.275994 10.079611 22 6 0 0.688140 5.664700 10.935348 23 6 0 1.889295 5.153190 10.433596 24 6 0 2.179024 5.260812 9.070816 25 6 0 1.273935 5.871835 8.223241 26 6 0 0.190973 9.630619 2.810353 27 6 0 1.220328 9.175158 1.993062 28 6 0 1.315282 9.631996 0.691725 29 6 0 0.419278 10.535648 0.152269 30 6 0 -0.609695 11.000276 0.959575 31 6 0 -0.701809 10.541700 2.258265 32 1 0 4.029061 12.288431 4.976080 33 1 0 0.044304 12.819351 3.936113 34 1 0 0.998557 7.859090 5.327162 35 1 0 -2.084887 8.972543 4.124014 36 1 0 -2.727186 7.231730 8.980936 37 1 0 -1.123407 6.682062 10.483740 38 1 0 0.467992 5.586164 11.989921 39 1 0 3.106808 4.864755 8.684349 40 1 0 1.491675 5.950041 7.168653 41 1 0 1.938796 8.470480 2.379813 42 1 0 0.529078 10.867643 -0.869156 43 1 0 -1.335783 11.712334 0.596497 44 1 0 -0.907808 10.831044 5.207118 45 1 0 0.197738 9.919886 6.242131 46 1 0 -0.407897 6.452237 3.720889 47 1 0 -2.174099 6.514472 3.626850 48 1 0 -1.195136 7.385542 2.441275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846094 0.000000 3 F 8.625824 5.410559 0.000000 4 O 4.648600 4.215631 4.783237 0.000000 5 N 5.381469 3.407050 5.619123 3.011389 0.000000 6 N 6.197950 4.673048 5.734261 3.115629 1.348594 7 N 7.487589 4.506769 5.763462 4.814818 2.185673 8 N 2.551168 5.225260 7.393324 2.797032 4.522074 9 N 9.328763 12.570277 13.221936 9.008057 10.430007 10 C 7.361389 5.135449 5.788785 4.236680 2.076638 11 C 6.298590 3.293741 5.633358 4.137088 1.342893 12 C 3.966347 2.905168 5.892347 2.415085 1.442020 13 C 3.993383 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789478 2.437137 3.822977 15 C 3.753282 3.991303 5.464706 2.908132 5.033180 16 C 1.731538 4.205253 7.104994 2.957265 4.300224 17 C 1.712111 6.241039 9.475701 4.993786 5.949898 18 C 2.538530 6.273900 8.763280 4.101118 5.465129 19 C 8.172122 11.460066 12.314783 7.979493 9.425369 20 C 3.975685 7.546546 9.492236 4.775279 6.240502 21 C 4.688790 8.629802 10.860189 6.111137 7.261935 22 C 6.060154 9.845230 11.672902 6.988344 8.196762 23 C 6.749431 10.108679 11.262200 6.771905 8.244835 24 C 6.283860 9.207863 9.951305 5.598047 7.363467 25 C 4.971692 7.898504 8.994504 4.464899 6.312623 26 C 5.203087 2.364142 3.615169 2.348882 2.871537 27 C 6.352058 3.613875 2.343240 2.639160 3.661617 28 C 7.502467 4.066981 1.343607 4.020337 4.603993 29 C 7.739044 3.611813 2.347022 4.929686 4.932201 30 C 6.831194 2.344210 3.602362 4.780325 4.372416 31 C 5.528737 1.356124 4.054720 3.668715 3.338879 32 H 8.279798 6.181738 6.175807 4.913415 3.114795 33 H 6.212940 2.659718 5.877740 4.676227 2.126066 34 H 4.143966 4.754265 5.716673 0.972231 3.444627 35 H 2.843830 2.358534 6.089392 3.348358 4.012911 36 H 2.442868 7.130209 10.549185 6.050912 6.849734 37 H 4.411154 8.645020 11.383938 6.626827 7.504289 38 H 6.754003 10.702890 12.724741 8.014604 9.053470 39 H 7.106634 9.646570 9.796281 5.765452 7.683653 40 H 4.914374 7.286638 7.974259 3.589226 5.780697 41 H 6.502114 4.497758 2.584041 2.246690 3.928514 42 H 8.762992 4.498325 2.586835 5.969255 5.892021 43 H 7.266488 2.557342 4.498978 5.744434 5.025237 44 H 3.697027 2.323003 6.408456 3.345425 2.051629 45 H 3.623165 3.890638 6.706704 2.570729 2.056934 46 H 4.224728 4.805288 5.410903 2.565163 5.211988 47 H 3.539218 4.577193 6.402246 3.902257 5.932042 48 H 4.648348 3.725415 4.679261 3.269533 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846380 6.685987 0.000000 9 N 9.802541 12.009893 7.607104 0.000000 10 C 1.318864 1.356006 6.148288 10.857555 0.000000 11 C 2.201574 1.318222 5.760078 11.721334 2.082555 12 C 2.439447 3.586973 3.289184 9.912148 3.467110 13 C 3.200937 4.418585 2.955144 9.963448 4.225028 14 C 4.644603 5.818652 2.463624 10.008925 5.715823 15 C 5.692958 6.888725 3.133403 10.287232 6.727860 16 C 4.969128 6.462685 1.301350 8.865828 6.186780 17 C 6.457422 8.095941 2.300788 7.744513 7.710843 18 C 5.734979 7.614977 1.376318 6.843998 7.039698 19 C 8.877324 11.092879 6.465354 1.159306 9.986843 20 C 6.213899 8.285757 2.455674 5.377982 7.509304 21 C 7.218107 9.248082 3.729223 4.819468 8.471380 22 C 7.961547 10.073539 4.867493 3.501176 9.170357 23 C 7.824812 10.033418 5.070901 2.586476 9.005119 24 C 6.909182 9.155188 4.228729 3.501990 8.106062 25 C 6.045723 8.245171 2.849337 4.821078 7.314133 26 C 3.629092 4.166226 4.411395 11.314362 4.264353 27 C 4.008898 4.540348 5.169762 11.529879 4.474967 28 C 4.973243 4.961107 6.512325 12.854677 5.132555 29 C 5.561763 5.071199 7.179927 13.913666 5.583731 30 C 5.291068 4.729150 6.659036 13.743801 5.410259 31 C 4.375700 4.264065 5.336799 12.506187 4.771171 32 H 2.094341 2.144582 6.878303 10.883405 1.077380 33 H 3.224490 2.146679 6.089728 12.471101 3.140215 34 H 3.489390 5.407937 1.967708 8.146240 4.735048 35 H 5.065457 5.869307 3.314985 10.914991 6.008313 36 H 7.344474 8.953371 3.340411 7.705259 8.576483 37 H 7.610585 9.502724 4.075147 5.620156 8.843943 38 H 8.828964 10.891494 5.825489 3.482320 10.005483 39 H 7.090536 9.349157 4.862101 3.484373 8.221785 40 H 5.508003 7.693269 2.492083 5.632723 6.770349 41 H 3.959309 4.911725 4.922405 10.755401 4.542925 42 H 6.473440 5.757281 8.248438 14.921764 6.350154 43 H 6.046264 5.200251 7.413647 14.632974 6.069687 44 H 3.282809 3.900798 3.764391 10.636361 4.106706 45 H 2.614767 4.194880 2.694368 8.932868 3.811806 46 H 5.622799 7.071653 2.925210 9.532016 6.709881 47 H 6.653382 7.842075 3.442700 10.484555 7.719403 48 H 5.883884 6.795904 4.133223 11.228389 6.764156 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437202 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865801 3.896834 2.549847 1.529051 0.000000 16 C 5.366088 2.891945 2.504106 1.499574 2.477746 17 C 7.055126 4.644110 4.772835 3.903955 4.683457 18 C 6.702961 4.263326 4.239464 3.656737 4.326431 19 C 10.730766 8.837671 8.883717 8.882130 9.191993 20 C 7.543919 5.242776 5.251222 4.912997 5.438416 21 C 8.528464 6.307838 6.508906 6.130990 6.725987 22 C 9.482953 7.379776 7.568367 7.321347 7.829924 23 C 9.563843 7.549713 7.587109 7.508776 7.869163 24 C 8.700103 6.689667 6.544545 6.558742 6.808037 25 C 7.654377 5.489450 5.290320 5.200554 5.507851 26 C 3.286680 2.527582 1.516864 2.516092 3.004559 27 C 4.015930 3.635036 2.525563 3.555352 3.568934 28 C 4.597002 4.770499 3.793369 4.696418 4.573074 29 C 4.611655 5.105915 4.334036 5.072245 5.081575 30 C 3.982523 4.384339 3.832071 4.406297 4.702605 31 C 3.267446 3.082454 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120730 6.636845 7.565524 33 H 1.077257 2.824836 3.698104 4.708373 5.895243 34 H 4.697013 2.633775 1.919648 2.483453 3.013864 35 H 4.636692 2.754298 2.157624 1.089690 2.154098 36 H 7.920443 5.584562 5.822661 4.937017 5.689083 37 H 8.702461 6.484971 6.814019 6.306305 7.010540 38 H 10.308089 8.251576 8.534807 8.253744 8.806336 39 H 9.005159 7.135561 6.874250 7.026167 7.143371 40 H 7.113728 4.984646 4.556761 4.566839 4.735415 41 H 4.521879 3.892940 2.721754 3.781077 3.655997 42 H 5.435037 6.152910 5.413376 6.115614 6.037957 43 H 4.440121 5.042629 4.676277 5.094722 5.453747 44 H 2.641379 1.086391 2.182793 2.664381 4.134890 45 H 3.273566 1.087388 2.157176 2.845419 4.211856 46 H 6.180243 4.173883 2.771188 2.157545 1.088315 47 H 6.752926 4.686624 3.498718 2.163835 1.088398 48 H 5.817101 4.236182 2.805009 2.165323 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015639 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427171 2.791507 24 C 5.520972 4.937977 3.753348 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835224 6.192115 5.723857 10.261832 6.736603 27 C 4.828742 7.189087 6.532468 10.539369 7.366105 28 C 6.072039 8.467756 7.876903 11.882594 8.742259 29 C 6.522582 8.911158 8.508710 12.903265 9.519747 30 C 5.828403 8.133697 7.910523 12.685556 9.047990 31 C 4.499298 6.780689 6.560071 11.429136 7.715336 32 H 7.056271 8.494432 7.725600 10.095614 8.029953 33 H 5.475622 7.186619 7.019950 11.443383 8.012840 34 H 2.475522 4.219754 3.209157 7.091234 3.807375 35 H 2.117477 4.259317 4.326533 9.774638 5.691129 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719397 2.721822 4.570813 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667692 3.397125 40 H 3.755719 4.031655 2.676573 4.580873 2.144141 41 H 4.849160 7.104813 6.271744 9.807032 6.924369 42 H 7.579829 9.970922 9.580754 13.925772 10.588263 43 H 6.473445 8.682415 8.600892 13.557692 9.809168 44 H 3.045361 4.662959 4.600192 9.537741 5.744867 45 H 2.630111 3.928191 3.453824 7.855915 4.313827 46 H 2.745219 4.783694 4.141534 8.473298 5.015195 47 H 2.699295 4.527046 4.395819 9.380695 5.560377 48 H 3.427760 5.713936 5.375391 10.150817 6.475432 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015865 9.054901 9.002527 7.889294 6.678370 27 C 8.708329 9.621383 9.373705 8.144679 7.051946 28 C 10.085278 11.002934 10.737469 9.490124 8.418091 29 C 10.820773 11.835254 11.697756 10.510047 9.360673 30 C 10.278908 11.387221 11.410102 10.320398 9.088994 31 C 8.922692 10.050317 10.128470 9.088335 7.828931 32 H 8.952127 9.515695 9.234432 8.341279 7.701135 33 H 8.978936 10.029599 10.217206 9.383694 8.255874 34 H 5.152241 6.030212 5.847304 4.707387 3.523108 35 H 6.801951 8.063856 8.378090 7.511905 6.140011 36 H 2.910549 4.235536 5.267110 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399539 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289003 9.090309 8.710354 7.424904 6.429669 42 H 11.895407 12.901249 12.738028 11.530911 10.401182 43 H 10.988955 12.147510 12.255285 11.215618 9.954361 44 H 6.706760 7.877231 8.208402 7.448770 6.200867 45 H 5.307363 6.354006 6.568951 5.799476 4.633542 46 H 6.364332 7.339614 7.212839 6.060806 4.841136 47 H 6.750113 7.894850 8.043385 7.082239 5.781759 48 H 7.781482 8.868896 8.852926 7.736294 6.466743 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373264 2.711138 2.385811 1.380352 32 H 5.146383 5.145858 5.725115 6.274707 6.269746 33 H 3.384798 4.294022 4.722359 4.435468 3.549158 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948626 4.037520 36 H 7.235083 8.257734 9.529630 9.937881 9.111967 37 H 8.324810 9.154247 10.513462 11.134151 10.469985 38 H 10.034880 10.648196 12.030623 12.830814 12.334607 39 H 8.106749 8.179957 9.477246 10.591423 10.541780 40 H 5.850920 6.104241 7.452416 8.450295 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443955 4.433384 5.669109 6.124922 5.452026 46 H 3.360035 3.612589 4.717632 5.485756 5.324494 47 H 3.996324 4.612012 5.523559 5.913390 5.448317 48 H 2.664186 3.039423 3.796009 4.215335 3.950250 31 32 33 34 35 31 C 0.000000 32 H 5.728763 0.000000 33 H 2.925671 4.152312 0.000000 34 H 4.416534 5.378316 5.239256 0.000000 35 H 2.802888 7.007245 4.400760 3.492129 0.000000 36 H 7.762240 9.341091 8.022027 5.255930 5.199295 37 H 9.095769 9.397533 9.049934 5.698984 6.827654 38 H 10.983210 10.334193 10.833390 7.059748 8.936288 39 H 9.382315 8.349418 9.757063 4.968044 8.038922 40 H 7.071536 7.170837 7.728624 2.697911 5.585440 41 H 3.358203 5.068192 4.992379 3.153524 4.414105 42 H 3.376697 6.959548 5.209105 6.904068 5.946088 43 H 2.129267 6.949402 3.779307 6.532674 4.528906 44 H 2.970167 5.152672 2.544669 3.532866 2.452071 45 H 4.131226 4.678881 3.707852 2.392772 3.254881 46 H 4.353087 7.437961 6.386779 2.556846 3.053973 47 H 4.501026 8.581272 6.690924 3.842500 2.509431 48 H 3.199719 7.599724 5.770358 3.655802 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.265539 0.000000 38 H 4.687328 2.449923 0.000000 39 H 6.302858 4.943190 4.290755 0.000000 40 H 4.767167 4.285360 4.942161 2.466542 0.000000 41 H 8.178063 8.845855 10.140844 7.356132 5.430057 42 H 10.993063 12.212209 13.901568 11.573625 9.471841 43 H 9.607843 11.095329 13.061151 11.490836 9.186500 44 H 5.523305 6.715897 8.683778 7.987795 5.781810 45 H 4.825186 5.497288 7.203559 6.323089 4.276960 46 H 5.801276 6.804479 8.360272 6.285633 3.968331 47 H 5.430156 6.938947 8.819487 7.495854 5.128436 48 H 6.718482 8.073493 9.858012 7.989810 5.623854 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477674 7.181813 6.118639 1.767397 0.000000 46 H 3.373241 6.437565 6.188007 4.651101 4.329901 47 H 4.721967 6.816989 6.074833 4.767969 4.905319 48 H 3.316986 5.104595 4.705754 4.427632 4.775930 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768817958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370345891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000036 0.000029 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2375 624. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 0.000004762 0.000001697 2 9 0.000002537 0.000003821 0.000001742 3 9 -0.000001825 -0.000001822 -0.000001122 4 8 -0.000000710 -0.000001329 -0.000000654 5 7 0.000004123 -0.000000633 -0.000000072 6 7 0.000004012 -0.000003098 -0.000000271 7 7 0.000006562 -0.000002509 0.000000115 8 7 -0.000001549 0.000001153 0.000000144 9 7 -0.000003531 -0.000006619 -0.000002919 10 6 0.000005186 -0.000004014 -0.000000621 11 6 0.000005207 -0.000000969 0.000000714 12 6 0.000002577 0.000000109 0.000000585 13 6 -0.000000006 0.000001045 0.000000179 14 6 -0.000000898 0.000002637 0.000000725 15 6 -0.000003317 0.000003046 0.000000777 16 6 -0.000000303 0.000002443 0.000000923 17 6 -0.000000460 0.000003182 0.000000937 18 6 -0.000000932 0.000001332 0.000000341 19 6 -0.000002721 -0.000005337 -0.000002440 20 6 -0.000001496 -0.000000423 -0.000000373 21 6 -0.000000952 -0.000000319 -0.000000306 22 6 -0.000001265 -0.000001989 -0.000001030 23 6 -0.000002652 -0.000003582 -0.000001619 24 6 -0.000003057 -0.000003788 -0.000001694 25 6 -0.000002647 -0.000002150 -0.000001138 26 6 0.000000459 0.000000898 0.000000527 27 6 -0.000000820 -0.000000628 -0.000000374 28 6 -0.000001378 -0.000000224 0.000000155 29 6 0.000000393 0.000001195 0.000000305 30 6 0.000001412 0.000002568 0.000001075 31 6 0.000001167 0.000002449 0.000001154 32 1 0.000005593 -0.000005598 -0.000001181 33 1 0.000005823 0.000000960 0.000001337 34 1 -0.000001079 -0.000000987 -0.000000547 35 1 -0.000000123 0.000004131 0.000001463 36 1 -0.000000009 0.000003899 0.000001385 37 1 -0.000000097 0.000001038 0.000000355 38 1 -0.000000956 -0.000001819 -0.000000794 39 1 -0.000003909 -0.000005072 -0.000002436 40 1 -0.000003026 -0.000002198 -0.000001289 41 1 -0.000001767 -0.000001706 -0.000000929 42 1 0.000000114 0.000001262 0.000000514 43 1 0.000002240 0.000003808 0.000001730 44 1 0.000003452 0.000002129 0.000001172 45 1 0.000002576 -0.000000029 0.000000446 46 1 -0.000004184 0.000001602 -0.000000176 47 1 -0.000004162 0.000004269 0.000000937 48 1 -0.000003461 0.000003103 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000085 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 4.27D-11 DEPred=-4.24D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.27666846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45875 0.54125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 0.00000 -0.00000 1.93945 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91679 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 0.00000 -0.00000 0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A55 2.10017 -0.00000 -0.00000 0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 -0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 0.00000 2.09292 A62 2.10020 -0.00000 -0.00000 0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.234491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902066 8.102061 6.705073 2 9 0 -1.702570 11.028468 3.033270 3 9 0 2.318837 9.176362 -0.076737 4 8 0 1.178287 8.316404 4.488234 5 7 0 1.080205 11.285400 4.982138 6 7 0 2.363778 11.070282 5.335510 7 7 0 2.163352 13.021394 4.213839 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574657 4.013460 12.030598 10 6 0 2.969188 12.138488 4.854038 11 6 0 0.981867 12.445089 4.312205 12 6 0 0.046738 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257053 8.317690 4.394703 15 6 0 -1.259684 7.087760 3.486264 16 6 0 -1.426512 7.894093 5.823189 17 6 0 -2.170218 7.374774 8.071372 18 6 0 -0.876677 7.028125 7.795301 19 6 0 2.819457 4.524352 11.314600 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207136 6.275967 10.079604 22 6 0 0.688119 5.664689 10.935349 23 6 0 1.889299 5.153224 10.433611 24 6 0 2.179047 5.260871 9.070838 25 6 0 1.273954 5.871877 8.223255 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175154 1.993052 28 6 0 1.315269 9.632003 0.691719 29 6 0 0.419272 10.535671 0.152275 30 6 0 -0.609693 11.000302 0.959591 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029094 12.288379 4.976025 33 1 0 0.044317 12.819362 3.936169 34 1 0 0.998556 7.859072 5.327148 35 1 0 -2.084889 8.972552 4.124021 36 1 0 -2.727211 7.231669 8.980912 37 1 0 -1.123450 6.682001 10.483724 38 1 0 0.467956 5.586134 11.989917 39 1 0 3.106850 4.864849 8.684382 40 1 0 1.491711 5.950103 7.168673 41 1 0 1.938779 8.470465 2.379792 42 1 0 0.529071 10.867674 -0.869147 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907785 10.831033 5.207134 45 1 0 0.197764 9.919860 6.242131 46 1 0 -0.407917 6.452239 3.720862 47 1 0 -2.174121 6.514479 3.626850 48 1 0 -1.195174 7.385554 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846109 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783236 0.000000 5 N 5.381508 3.407043 5.619116 3.011395 0.000000 6 N 6.197996 4.673034 5.734227 3.115623 1.348595 7 N 7.487626 4.506756 5.763461 4.814829 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522060 9 N 9.328763 12.570257 13.221959 9.008061 10.429966 10 C 7.361433 5.135432 5.788755 4.236681 2.076638 11 C 6.298622 3.293735 5.633372 4.137102 1.342893 12 C 3.966382 2.905167 5.892345 2.415087 1.442020 13 C 3.993398 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753259 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993799 5.949926 18 C 2.538531 6.273897 8.763288 4.101126 5.465132 19 C 8.172122 11.460047 12.314803 7.979497 9.425330 20 C 3.975685 7.546536 9.492248 4.775286 6.240490 21 C 4.688788 8.629798 10.860207 6.111154 7.261944 22 C 6.060153 9.845220 11.672923 6.988358 8.196758 23 C 6.749431 10.108663 11.262218 6.771909 8.244803 24 C 6.283862 9.207841 9.951318 5.598040 7.363414 25 C 4.971695 7.898485 8.994513 4.464891 6.312576 26 C 5.203096 2.364142 3.615169 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343608 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831203 2.344210 3.602362 4.780324 4.372405 31 C 5.528747 1.356124 4.054720 3.668715 3.338870 32 H 8.279845 6.181718 6.175761 4.913412 3.114795 33 H 6.212965 2.659726 5.877780 4.676248 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089392 3.348357 4.012911 36 H 2.442867 7.130218 10.549190 6.050926 6.849769 37 H 4.411151 8.645022 11.383958 6.626852 7.504320 38 H 6.754001 10.702883 12.724765 8.014624 9.053477 39 H 7.106636 9.646543 9.796291 5.765435 7.683578 40 H 4.914379 7.286616 7.974261 3.589201 5.780628 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498979 5.744434 5.025225 44 H 3.697062 2.323004 6.408457 3.345426 2.051628 45 H 3.623210 3.890638 6.706700 2.570729 2.056936 46 H 4.224713 4.805286 5.410895 2.565154 5.211983 47 H 3.539177 4.577204 6.402253 3.902250 5.932043 48 H 4.648324 3.725418 4.679273 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685976 0.000000 9 N 9.802508 12.009845 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857518 0.000000 11 C 2.201574 1.318223 5.760063 11.721285 2.082555 12 C 2.439447 3.586973 3.289167 9.912111 3.467110 13 C 3.200928 4.418588 2.955140 9.963442 4.225023 14 C 4.644598 5.818652 2.463626 10.008932 5.715820 15 C 5.692949 6.888727 3.133418 10.287264 6.727854 16 C 4.969136 6.462689 1.301350 8.865830 6.186787 17 C 6.457464 8.095969 2.300788 7.744513 7.710883 18 C 5.734994 7.614981 1.376318 6.843998 7.039710 19 C 8.877295 11.092837 6.465356 1.159306 9.986809 20 C 6.213900 8.285746 2.455675 5.377983 7.509303 21 C 7.218136 9.248092 3.729224 4.819468 8.471407 22 C 7.961562 10.073536 4.867494 3.501175 9.170371 23 C 7.824790 10.033384 5.070903 2.586476 9.005094 24 C 6.909128 9.155130 4.228731 3.501991 8.106006 25 C 6.045677 8.245123 2.849338 4.821079 7.314087 26 C 3.629070 4.166225 4.411394 11.314360 4.264336 27 C 4.008870 4.540350 5.169765 11.529889 4.474946 28 C 4.973210 4.961104 6.512328 12.854690 5.132525 29 C 5.561730 5.071187 7.179929 13.913671 5.583697 30 C 5.291039 4.729135 6.659035 13.743796 5.410228 31 C 4.375678 4.264055 5.336796 12.506179 4.771149 32 H 2.094341 2.144582 6.878297 10.883372 1.077380 33 H 3.224491 2.146679 6.089712 12.471047 3.140215 34 H 3.489380 5.407937 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344527 8.953408 3.340411 7.705257 8.576533 37 H 7.610643 9.502760 4.075148 5.620155 8.843999 38 H 8.828995 10.891504 5.825490 3.482319 10.005513 39 H 7.090451 9.349074 4.862102 3.484375 8.221698 40 H 5.507923 7.693199 2.492084 5.632723 6.770272 41 H 3.959285 4.911732 4.922411 10.755419 4.542909 42 H 6.473405 5.757267 8.248441 14.921771 6.350117 43 H 6.046236 5.200231 7.413644 14.632964 6.069655 44 H 3.282811 3.900795 3.764370 10.636317 4.106706 45 H 2.614775 4.194881 2.694347 8.932822 3.811811 46 H 5.622784 7.071651 2.925235 9.532065 6.709870 47 H 6.653374 7.842078 3.442709 10.484585 7.719398 48 H 5.883877 6.795911 4.133238 11.228428 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055145 4.644132 4.772845 3.903955 4.683446 18 C 6.702958 4.263323 4.239467 3.656739 4.326436 19 C 10.730721 8.837636 8.883710 8.882136 9.192024 20 C 7.543902 5.242760 5.251221 4.913000 5.438431 21 C 8.528464 6.307837 6.508913 6.130992 6.725994 22 C 9.482940 7.379766 7.568371 7.321350 7.829938 23 C 9.563804 7.549682 7.587104 7.508781 7.869190 24 C 8.700047 6.689621 6.544531 6.558747 6.808073 25 C 7.654329 5.489407 5.290306 5.200559 5.507883 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015944 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105913 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708382 5.895260 34 H 4.697015 2.633768 1.919647 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920469 5.584588 5.822673 4.937015 5.689068 37 H 8.702482 6.484990 6.814034 6.306307 7.010538 38 H 10.308086 8.251574 8.534814 8.253747 8.806346 39 H 9.005084 7.135501 6.874229 7.026173 7.143415 40 H 7.113663 4.984587 4.556737 4.566846 4.735458 41 H 4.521895 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152907 5.413376 6.115616 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742267 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780695 6.560071 11.429127 7.715333 32 H 7.056279 8.494478 7.725618 10.095587 8.029959 33 H 5.475624 7.186628 7.019941 11.443333 8.012816 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579831 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557683 9.809165 44 H 3.045360 4.662974 4.600184 9.537699 5.744845 45 H 2.630117 3.928222 3.453823 7.855872 4.313807 46 H 2.745224 4.783693 4.141550 8.473344 5.015224 47 H 2.699288 4.527019 4.395814 9.380721 5.560384 48 H 3.427760 5.713925 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054907 9.002526 7.889286 6.678362 27 C 8.708343 9.621397 9.373714 8.144681 7.051947 28 C 10.085291 11.002948 10.737479 9.490129 8.418094 29 C 10.820782 11.835262 11.697760 10.510047 9.360672 30 C 10.278912 11.387222 11.410098 10.320390 9.088987 31 C 8.922694 10.050316 10.128463 9.088323 7.828920 32 H 8.952165 9.515719 9.234414 8.341224 7.701091 33 H 8.978923 10.029574 10.217162 9.383639 8.255827 34 H 5.152257 6.030225 5.847308 4.707379 3.523099 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090329 8.710370 7.424912 6.429675 42 H 11.895416 12.901259 12.738034 11.530913 10.401184 43 H 10.988956 12.147507 12.255277 11.215607 9.954351 44 H 6.706751 7.877212 8.208365 7.448721 6.200823 45 H 5.307363 6.353993 6.568913 5.799417 4.633488 46 H 6.364353 7.339643 7.212881 6.060857 4.841184 47 H 6.750108 7.894855 8.043407 7.082274 5.781791 48 H 7.781493 8.868914 8.852958 7.736335 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145826 5.725073 6.274661 6.269707 33 H 3.384827 4.294058 4.722397 4.435503 3.549186 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257741 9.529636 9.937887 9.111973 37 H 8.324824 9.154265 10.513479 11.134164 10.469994 38 H 10.034890 10.648213 12.030640 12.830825 12.334611 39 H 8.106735 8.179954 9.477246 10.591419 10.541768 40 H 5.850905 6.104233 7.452413 8.450290 8.274847 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448331 48 H 2.664195 3.039433 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239263 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762248 9.341150 8.022039 5.255945 5.199292 37 H 9.095777 9.397602 9.049937 5.699007 6.827651 38 H 10.983213 10.334238 10.833371 7.059765 8.936284 39 H 9.382297 8.349326 9.756994 4.968027 8.038922 40 H 7.071520 7.170757 7.728567 2.697884 5.585442 41 H 3.358203 5.068165 4.992414 3.153526 4.414106 42 H 3.376697 6.959497 5.209139 6.904069 5.946091 43 H 2.129267 6.949363 3.779327 6.532674 4.528909 44 H 2.970168 5.152673 2.544662 3.532859 2.452073 45 H 4.131226 4.678888 3.707846 2.392762 3.254886 46 H 4.353083 7.437945 6.386793 2.556853 3.053972 47 H 4.501037 8.581263 6.690942 3.842502 2.509435 48 H 3.199726 7.599715 5.770385 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178072 8.845878 10.140867 7.356134 5.430053 42 H 10.993068 12.212222 13.901580 11.573624 9.471838 43 H 9.607849 11.095334 13.061151 11.490820 9.186488 44 H 5.523326 6.715905 8.683765 7.987735 5.781755 45 H 4.825222 5.497313 7.203557 6.323014 4.276885 46 H 5.801272 6.804490 8.360297 6.285692 3.968391 47 H 5.430124 6.938926 8.819484 7.495903 5.128484 48 H 6.718467 8.073492 9.858026 7.989860 5.623900 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329900 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316998 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769422356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370950320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000024 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1715 1606. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000004746 0.000001682 2 9 0.000002523 0.000003774 0.000001763 3 9 -0.000002079 -0.000001703 -0.000000910 4 8 -0.000000854 -0.000001094 -0.000000532 5 7 0.000004099 -0.000001065 0.000000248 6 7 0.000003896 -0.000003064 -0.000000450 7 7 0.000006339 -0.000002476 0.000000035 8 7 -0.000001332 0.000000995 0.000000136 9 7 -0.000003432 -0.000006642 -0.000002969 10 6 0.000005260 -0.000004050 -0.000000517 11 6 0.000005394 -0.000000719 0.000000622 12 6 0.000002612 0.000000486 0.000000608 13 6 0.000000280 0.000000762 0.000000354 14 6 -0.000000938 0.000002692 0.000000829 15 6 -0.000003307 0.000002950 0.000000522 16 6 -0.000000716 0.000002641 0.000000848 17 6 -0.000000314 0.000003245 0.000001109 18 6 -0.000001031 0.000001321 0.000000297 19 6 -0.000002704 -0.000005473 -0.000002127 20 6 -0.000001493 -0.000000398 -0.000000407 21 6 -0.000000938 -0.000000281 -0.000000283 22 6 -0.000001532 -0.000001841 -0.000000847 23 6 -0.000002599 -0.000003581 -0.000001778 24 6 -0.000003059 -0.000003754 -0.000001998 25 6 -0.000002640 -0.000002129 -0.000001174 26 6 0.000000286 0.000000843 0.000000377 27 6 -0.000000875 -0.000000514 -0.000000387 28 6 -0.000000939 -0.000000331 -0.000000262 29 6 0.000000224 0.000001143 0.000000456 30 6 0.000001382 0.000002582 0.000001062 31 6 0.000001333 0.000002424 0.000001110 32 1 0.000005595 -0.000005610 -0.000001117 33 1 0.000005828 0.000000824 0.000001201 34 1 -0.000001098 -0.000000991 -0.000000538 35 1 -0.000000053 0.000004110 0.000001449 36 1 -0.000000060 0.000003900 0.000001376 37 1 -0.000000069 0.000001033 0.000000358 38 1 -0.000000929 -0.000001823 -0.000000778 39 1 -0.000003885 -0.000005137 -0.000002431 40 1 -0.000003056 -0.000002235 -0.000001260 41 1 -0.000001790 -0.000001726 -0.000000902 42 1 0.000000125 0.000001261 0.000000487 43 1 0.000002246 0.000003804 0.000001714 44 1 0.000003462 0.000001990 0.000001254 45 1 0.000002601 0.000000029 0.000000406 46 1 -0.000004198 0.000001596 -0.000000103 47 1 -0.000004145 0.000004353 0.000000895 48 1 -0.000003448 0.000003130 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000037 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -8.78D-11 DEPred=-4.23D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.48817982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67642 0.32358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 0.00000 0.00000 2.49108 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.892438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902060 8.102074 6.705078 2 9 0 -1.702576 11.028462 3.033263 3 9 0 2.318845 9.176363 -0.076731 4 8 0 1.178289 8.316413 4.488240 5 7 0 1.080197 11.285407 4.982140 6 7 0 2.363768 11.070294 5.335525 7 7 0 2.163346 13.021399 4.213838 8 7 0 -0.479514 7.325988 6.511638 9 7 0 3.574653 4.013440 12.030588 10 6 0 2.969179 12.138499 4.854051 11 6 0 0.981862 12.445091 4.312198 12 6 0 0.046731 10.313285 5.239719 13 6 0 0.063703 9.133620 4.237822 14 6 0 -1.257051 8.317690 4.394703 15 6 0 -1.259676 7.087758 3.486267 16 6 0 -1.426511 7.894095 5.823190 17 6 0 -2.170212 7.374787 8.071377 18 6 0 -0.876674 7.028129 7.795303 19 6 0 2.819455 4.524336 11.314593 20 6 0 0.069479 6.386037 8.712873 21 6 0 -0.207126 6.275980 10.079607 22 6 0 0.688128 5.664698 10.935350 23 6 0 1.889298 5.153214 10.433606 24 6 0 2.179038 5.260849 9.070830 25 6 0 1.273947 5.871859 8.223250 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220320 9.175156 1.993055 28 6 0 1.315274 9.632003 0.691721 29 6 0 0.419274 10.535665 0.152273 30 6 0 -0.609694 11.000294 0.959586 31 6 0 -0.701808 10.541710 2.258272 32 1 0 4.029083 12.288394 4.976047 33 1 0 0.044314 12.819359 3.936150 34 1 0 0.998556 7.859078 5.327152 35 1 0 -2.084889 8.972548 4.124018 36 1 0 -2.727203 7.231687 8.980919 37 1 0 -1.123432 6.682028 10.483730 38 1 0 0.467972 5.586152 11.989920 39 1 0 3.106833 4.864812 8.684370 40 1 0 1.491696 5.950076 7.168665 41 1 0 1.938785 8.470472 2.379799 42 1 0 0.529074 10.867666 -0.869149 43 1 0 -1.335778 11.712360 0.596514 44 1 0 -0.907793 10.831037 5.207128 45 1 0 0.197753 9.919868 6.242131 46 1 0 -0.407908 6.452240 3.720868 47 1 0 -2.174112 6.514473 3.626852 48 1 0 -1.195165 7.385550 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648608 4.215631 4.783235 0.000000 5 N 5.381496 3.407047 5.619118 3.011392 0.000000 6 N 6.197980 4.673041 5.734239 3.115625 1.348595 7 N 7.487615 4.506763 5.763459 4.814824 2.185673 8 N 2.551168 5.225255 7.393329 2.797033 4.522064 9 N 9.328763 12.570265 13.221952 9.008061 10.429978 10 C 7.361418 5.135440 5.788764 4.236679 2.076638 11 C 6.298613 3.293739 5.633365 4.137096 1.342893 12 C 3.966370 2.905168 5.892345 2.415086 1.442020 13 C 3.993393 2.856769 4.868558 1.404578 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753266 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300226 17 C 1.712111 6.241044 9.475705 4.993795 5.949916 18 C 2.538531 6.273899 8.763285 4.101123 5.465130 19 C 8.172122 11.460054 12.314797 7.979496 9.425341 20 C 3.975685 7.546540 9.492244 4.775284 6.240492 21 C 4.688789 8.629798 10.860200 6.111147 7.261937 22 C 6.060153 9.845223 11.672915 6.988353 8.196755 23 C 6.749431 10.108669 11.262212 6.771908 8.244812 24 C 6.283861 9.207850 9.951315 5.598044 7.363432 25 C 4.971694 7.898494 8.994511 4.464895 6.312593 26 C 5.203093 2.364142 3.615168 2.348882 2.871534 27 C 6.352061 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780324 4.372409 31 C 5.528744 1.356124 4.054720 3.668715 3.338874 32 H 8.279829 6.181727 6.175776 4.913412 3.114795 33 H 6.212959 2.659726 5.877765 4.676240 2.126066 34 H 4.143976 4.754265 5.716673 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130216 10.549189 6.050922 6.849757 37 H 4.411152 8.645019 11.383950 6.626842 7.504304 38 H 6.754002 10.702884 12.724755 8.014616 9.053469 39 H 7.106636 9.646554 9.796289 5.765443 7.683606 40 H 4.914377 7.286626 7.974262 3.589213 5.780655 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892014 43 H 7.266495 2.557342 4.498978 5.744434 5.025230 44 H 3.697052 2.323003 6.408455 3.345426 2.051628 45 H 3.623194 3.890638 6.706701 2.570730 2.056935 46 H 4.224720 4.805286 5.410895 2.565155 5.211983 47 H 3.539189 4.577203 6.402253 3.902251 5.932043 48 H 4.648330 3.725417 4.679273 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685978 0.000000 9 N 9.802516 12.009858 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857526 0.000000 11 C 2.201574 1.318223 5.760068 11.721300 2.082555 12 C 2.439447 3.586973 3.289172 9.912123 3.467110 13 C 3.200931 4.418587 2.955141 9.963445 4.225025 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692952 6.888726 3.133413 10.287254 6.727856 16 C 4.969132 6.462688 1.301350 8.865829 6.186783 17 C 6.457449 8.095960 2.300788 7.744513 7.710868 18 C 5.734987 7.614978 1.376318 6.843998 7.039704 19 C 8.877301 11.092848 6.465355 1.159305 9.986816 20 C 6.213896 8.285748 2.455674 5.377983 7.509300 21 C 7.218120 9.248084 3.729224 4.819468 8.471392 22 C 7.961550 10.073532 4.867494 3.501175 9.170360 23 C 7.824794 10.033392 5.070902 2.586476 9.005098 24 C 6.909145 9.155149 4.228730 3.501991 8.106024 25 C 6.045692 8.245140 2.849338 4.821079 7.314102 26 C 3.629079 4.166225 4.411394 11.314362 4.264342 27 C 4.008880 4.540348 5.169764 11.529886 4.474953 28 C 4.973222 4.961103 6.512327 12.854686 5.132535 29 C 5.561743 5.071190 7.179929 13.913670 5.583709 30 C 5.291050 4.729141 6.659036 13.743798 5.410240 31 C 4.375687 4.264060 5.336798 12.506182 4.771158 32 H 2.094341 2.144582 6.878296 10.883378 1.077380 33 H 3.224491 2.146679 6.089718 12.471064 3.140215 34 H 3.489381 5.407935 1.967711 8.146243 4.735042 35 H 5.065455 5.869307 3.314984 10.914991 6.008311 36 H 7.344507 8.953396 3.340411 7.705257 8.576515 37 H 7.610615 9.502740 4.075147 5.620155 8.843971 38 H 8.828977 10.891494 5.825489 3.482319 10.005494 39 H 7.090481 9.349103 4.862102 3.484375 8.221728 40 H 5.507953 7.693226 2.492085 5.632723 6.770301 41 H 3.959293 4.911727 4.922409 10.755414 4.542913 42 H 6.473418 5.757272 8.248440 14.921769 6.350130 43 H 6.046248 5.200240 7.413646 14.632968 6.069668 44 H 3.282810 3.900796 3.764378 10.636333 4.106706 45 H 2.614773 4.194881 2.694353 8.932838 3.811810 46 H 5.622787 7.071649 2.925229 9.532051 6.709871 47 H 6.653377 7.842077 3.442704 10.484572 7.719399 48 H 5.883882 6.795911 4.133234 11.228418 6.764157 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529090 1.560367 0.000000 15 C 5.865806 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055139 4.644125 4.772842 3.903955 4.683449 18 C 6.702959 4.263324 4.239466 3.656738 4.326435 19 C 10.730734 8.837648 8.883713 8.882134 9.192014 20 C 7.543906 5.242765 5.251222 4.912999 5.438426 21 C 8.528460 6.307835 6.508910 6.130991 6.725992 22 C 9.482940 7.379767 7.568369 7.321349 7.829934 23 C 9.563815 7.549692 7.587106 7.508780 7.869182 24 C 8.700066 6.689638 6.544537 6.558746 6.808061 25 C 7.654347 5.489424 5.290313 5.200558 5.507872 26 C 3.286686 2.527581 1.516864 2.516092 3.004561 27 C 4.015938 3.635034 2.525562 3.555352 3.568936 28 C 4.597008 4.770496 3.793368 4.696419 4.573078 29 C 4.611658 5.105913 4.334036 5.072247 5.081580 30 C 3.982524 4.384338 3.832071 4.406299 4.702610 31 C 3.267448 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636842 7.565516 33 H 1.077257 2.824837 3.698115 4.708380 5.895255 34 H 4.697013 2.633770 1.919648 2.483455 3.013869 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920461 5.584579 5.822669 4.937016 5.689072 37 H 8.702469 6.484979 6.814027 6.306306 7.010539 38 H 10.308082 8.251572 8.534810 8.253746 8.806344 39 H 9.005111 7.135524 6.874239 7.026172 7.143400 40 H 7.113688 4.984611 4.556749 4.566845 4.735443 41 H 4.521888 3.892939 2.721754 3.781078 3.655999 42 H 5.435039 6.152907 5.413376 6.115616 6.037962 43 H 4.440119 5.042628 4.676277 5.094725 5.453752 44 H 2.641376 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211856 46 H 6.180242 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686624 3.498718 2.163836 1.088398 48 H 5.817112 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446795 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709558 1.398160 26 C 3.835226 6.192120 5.723859 10.261831 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072041 8.467760 7.876907 11.882602 8.742264 29 C 6.522585 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499300 6.780694 6.560072 11.429131 7.715334 32 H 7.056275 8.494461 7.725609 10.095591 8.029953 33 H 5.475625 7.186626 7.019944 11.443349 8.012824 34 H 2.475526 4.219763 3.209164 7.091236 3.807380 35 H 2.117476 4.259315 4.326532 9.774638 5.691127 36 H 3.478770 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719395 2.721822 4.570813 2.155593 38 H 6.851586 5.051159 4.634887 2.667020 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031657 2.676575 4.580873 2.144141 41 H 4.849161 7.104818 6.271750 9.807043 6.924377 42 H 7.579831 9.970926 9.580757 13.925776 10.588266 43 H 6.473447 8.682419 8.600893 13.557686 9.809166 44 H 3.045362 4.662971 4.600188 9.537714 5.744853 45 H 2.630114 3.928211 3.453822 7.855887 4.313813 46 H 2.745224 4.783695 4.141547 8.473331 5.015217 47 H 2.699289 4.527025 4.395813 9.380709 5.560378 48 H 3.427760 5.713928 5.375396 10.150843 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054904 9.002527 7.889290 6.678367 27 C 8.708337 9.621392 9.373711 8.144682 7.051948 28 C 10.085286 11.002943 10.737476 9.490129 8.418094 29 C 10.820778 11.835259 11.697759 10.510048 9.360674 30 C 10.278910 11.387221 11.410100 10.320394 9.088991 31 C 8.922692 10.050316 10.128465 9.088328 7.828925 32 H 8.952145 9.515704 9.234415 8.341241 7.701105 33 H 8.978925 10.029580 10.217176 9.383659 8.255845 34 H 5.152251 6.030220 5.847307 4.707383 3.523104 35 H 6.801949 8.063853 8.378089 7.511906 6.140012 36 H 2.910546 4.235533 5.267108 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289014 9.090322 8.710365 7.424910 6.429674 42 H 11.895412 12.901255 12.738032 11.530914 10.401185 43 H 10.988955 12.147507 12.255280 11.215612 9.954356 44 H 6.706753 7.877218 8.208379 7.448740 6.200841 45 H 5.307360 6.353994 6.568926 5.799439 4.633508 46 H 6.364349 7.339637 7.212869 6.060841 4.841169 47 H 6.750108 7.894851 8.043396 7.082258 5.781776 48 H 7.781490 8.868909 8.852949 7.736323 6.466768 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146369 5.145837 5.725088 6.274677 6.269722 33 H 3.384817 4.294044 4.722382 4.435490 3.549177 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235089 8.257739 9.529634 9.937886 9.111972 37 H 8.324817 9.154257 10.513471 11.134157 10.469989 38 H 10.034885 10.648206 12.030633 12.830820 12.334609 39 H 8.106742 8.179957 9.477248 10.591422 10.541774 40 H 5.850913 6.104238 7.452416 8.450294 8.274854 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360028 3.612580 4.717624 5.485750 5.324490 47 H 3.996330 4.612017 5.523567 5.913403 5.448330 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728746 0.000000 33 H 2.925689 4.152312 0.000000 34 H 4.416534 5.378309 5.239260 0.000000 35 H 2.802890 7.007242 4.400767 3.492131 0.000000 36 H 7.762246 9.341128 8.022037 5.255941 5.199293 37 H 9.095772 9.397570 9.049932 5.698998 6.827650 38 H 10.983210 10.334213 10.833373 7.059758 8.936285 39 H 9.382305 8.349357 9.757020 4.968035 8.038923 40 H 7.071529 7.170786 7.728591 2.697897 5.585443 41 H 3.358203 5.068173 4.992401 3.153525 4.414106 42 H 3.376697 6.959515 5.209126 6.904069 5.946091 43 H 2.129267 6.949379 3.779321 6.532674 4.528909 44 H 2.970166 5.152673 2.544664 3.532862 2.452073 45 H 4.131226 4.678886 3.707848 2.392765 3.254884 46 H 4.353083 7.437947 6.386787 2.556850 3.053973 47 H 4.501036 8.581265 6.690938 3.842500 2.509435 48 H 3.199725 7.599721 5.770378 3.655813 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687325 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942161 2.466542 0.000000 41 H 8.178069 8.845869 10.140858 7.356135 5.430057 42 H 10.993067 12.212216 13.901575 11.573626 9.471842 43 H 9.607848 11.095331 13.061150 11.490828 9.186495 44 H 5.523321 6.715900 8.683768 7.987758 5.781778 45 H 4.825209 5.497299 7.203554 6.323043 4.276915 46 H 5.801276 6.804490 8.360293 6.285673 3.968371 47 H 5.430132 6.938932 8.819483 7.495882 5.128462 48 H 6.718471 8.073493 9.858023 7.989846 5.623886 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373232 6.437560 6.188003 4.651098 4.329900 47 H 4.721969 6.817003 6.074848 4.767972 4.905317 48 H 3.316998 5.104605 4.705760 4.427635 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768841802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370369770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3026 764. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000004735 0.000001701 2 9 0.000002548 0.000003771 0.000001754 3 9 -0.000002036 -0.000001725 -0.000000957 4 8 -0.000000859 -0.000001066 -0.000000555 5 7 0.000004097 -0.000001004 0.000000231 6 7 0.000003898 -0.000003127 -0.000000508 7 7 0.000006339 -0.000002568 0.000000129 8 7 -0.000001268 0.000001002 0.000000237 9 7 -0.000003351 -0.000006671 -0.000002879 10 6 0.000005253 -0.000003940 -0.000000595 11 6 0.000005455 -0.000000677 0.000000654 12 6 0.000002657 0.000000477 0.000000603 13 6 0.000000258 0.000000666 0.000000284 14 6 -0.000000911 0.000002742 0.000000789 15 6 -0.000003319 0.000002982 0.000000550 16 6 -0.000000713 0.000002620 0.000000840 17 6 -0.000000349 0.000003220 0.000001076 18 6 -0.000000982 0.000001325 0.000000240 19 6 -0.000003114 -0.000005215 -0.000002517 20 6 -0.000001532 -0.000000398 -0.000000342 21 6 -0.000000948 -0.000000300 -0.000000297 22 6 -0.000001323 -0.000001952 -0.000000946 23 6 -0.000002409 -0.000003686 -0.000001674 24 6 -0.000003061 -0.000003778 -0.000001687 25 6 -0.000002603 -0.000002134 -0.000001157 26 6 0.000000295 0.000000861 0.000000370 27 6 -0.000000885 -0.000000531 -0.000000359 28 6 -0.000000943 -0.000000361 -0.000000190 29 6 0.000000179 0.000001194 0.000000445 30 6 0.000001369 0.000002591 0.000001103 31 6 0.000001305 0.000002455 0.000001076 32 1 0.000005573 -0.000005628 -0.000001129 33 1 0.000005817 0.000000824 0.000001228 34 1 -0.000001114 -0.000001012 -0.000000503 35 1 -0.000000057 0.000004115 0.000001450 36 1 -0.000000060 0.000003896 0.000001371 37 1 -0.000000078 0.000001009 0.000000351 38 1 -0.000000960 -0.000001827 -0.000000800 39 1 -0.000003920 -0.000005082 -0.000002442 40 1 -0.000003048 -0.000002210 -0.000001285 41 1 -0.000001798 -0.000001731 -0.000000910 42 1 0.000000133 0.000001269 0.000000468 43 1 0.000002273 0.000003794 0.000001725 44 1 0.000003412 0.000002012 0.000001244 45 1 0.000002599 0.000000008 0.000000458 46 1 -0.000004179 0.000001580 -0.000000099 47 1 -0.000004154 0.000004342 0.000000897 48 1 -0.000003449 0.000003134 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006671 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000032 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.91D-11 DEPred=-7.89D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.16987368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.461616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902079 8.102028 6.705060 2 9 0 -1.702561 11.028480 3.033286 3 9 0 2.318821 9.176364 -0.076748 4 8 0 1.178282 8.316386 4.488221 5 7 0 1.080222 11.285384 4.982137 6 7 0 2.363800 11.070252 5.335483 7 7 0 2.163369 13.021381 4.213841 8 7 0 -0.479515 7.325993 6.511639 9 7 0 3.574664 4.013506 12.030621 10 6 0 2.969209 12.138459 4.854014 11 6 0 0.981880 12.445084 4.312221 12 6 0 0.046752 10.313267 5.239723 13 6 0 0.063704 9.133609 4.237817 14 6 0 -1.257057 8.317691 4.394702 15 6 0 -1.259701 7.087765 3.486257 16 6 0 -1.426515 7.894087 5.823186 17 6 0 -2.170231 7.374741 8.071360 18 6 0 -0.876683 7.028114 7.795297 19 6 0 2.819464 4.524388 11.314617 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207155 6.275944 10.079600 22 6 0 0.688103 5.664678 10.935350 23 6 0 1.889302 5.153247 10.433623 24 6 0 2.179066 5.260917 9.070854 25 6 0 1.273970 5.871910 8.223266 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220308 9.175151 1.993044 28 6 0 1.315259 9.632008 0.691714 29 6 0 0.419267 10.535686 0.152280 30 6 0 -0.609691 11.000320 0.959602 31 6 0 -0.701803 10.541724 2.258285 32 1 0 4.029118 12.288340 4.975983 33 1 0 0.044326 12.819370 3.936207 34 1 0 0.998555 7.859059 5.327138 35 1 0 -2.084890 8.972560 4.124027 36 1 0 -2.727228 7.231624 8.980895 37 1 0 -1.123485 6.681951 10.483712 38 1 0 0.467928 5.586106 11.989914 39 1 0 3.106884 4.864921 8.684407 40 1 0 1.491740 5.950154 7.168688 41 1 0 1.938767 8.470455 2.379778 42 1 0 0.529065 10.867696 -0.869140 43 1 0 -1.335769 11.712397 0.596542 44 1 0 -0.907768 10.831027 5.207146 45 1 0 0.197783 9.919842 6.242131 46 1 0 -0.407934 6.452241 3.720842 47 1 0 -2.174138 6.514486 3.626850 48 1 0 -1.195202 7.385564 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648620 4.215631 4.783234 0.000000 5 N 5.381538 3.407037 5.619111 3.011399 0.000000 6 N 6.198030 4.673023 5.734202 3.115619 1.348595 7 N 7.487654 4.506748 5.763460 4.814837 2.185673 8 N 2.551169 5.225246 7.393335 2.797033 4.522051 9 N 9.328763 12.570243 13.221975 9.008064 10.429937 10 C 7.361466 5.135420 5.788732 4.236682 2.076638 11 C 6.298647 3.293731 5.633381 4.137112 1.342892 12 C 3.966408 2.905167 5.892343 2.415088 1.442021 13 C 3.993409 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753241 3.991308 5.464711 2.908127 5.033180 16 C 1.731540 4.205254 7.104998 2.957269 4.300232 17 C 1.712111 6.241050 9.475710 4.993808 5.949947 18 C 2.538531 6.273895 8.763293 4.101131 5.465135 19 C 8.172122 11.460034 12.314817 7.979500 9.425304 20 C 3.975686 7.546530 9.492257 4.775290 6.240482 21 C 4.688786 8.629796 10.860220 6.111166 7.261953 22 C 6.060152 9.845215 11.672938 6.988369 8.196758 23 C 6.749431 10.108651 11.262231 6.771913 8.244781 24 C 6.283863 9.207826 9.951326 5.598034 7.363374 25 C 4.971696 7.898471 8.994519 4.464883 6.312540 26 C 5.203104 2.364142 3.615168 2.348881 2.871529 27 C 6.352067 3.613875 2.343240 2.639157 3.661609 28 C 7.502473 4.066980 1.343608 4.020334 4.603979 29 C 7.739054 3.611814 2.347022 4.929684 4.932183 30 C 6.831209 2.344210 3.602363 4.780324 4.372396 31 C 5.528756 1.356124 4.054720 3.668715 3.338864 32 H 8.279880 6.181704 6.175727 4.913410 3.114795 33 H 6.212984 2.659731 5.877808 4.676263 2.126067 34 H 4.143990 4.754263 5.716675 0.972230 3.444620 35 H 2.843827 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130225 10.549195 6.050937 6.849796 37 H 4.411148 8.645027 11.383974 6.626871 7.504349 38 H 6.753999 10.702881 12.724783 8.014639 9.053487 39 H 7.106638 9.646522 9.796296 5.765422 7.683522 40 H 4.914383 7.286598 7.974261 3.589180 5.780574 41 H 6.502122 4.497759 2.584041 2.246688 3.928511 42 H 8.763000 4.498326 2.586835 5.969253 5.892001 43 H 7.266504 2.557343 4.498979 5.744433 5.025216 44 H 3.697088 2.323004 6.408456 3.345426 2.051627 45 H 3.623244 3.890639 6.706697 2.570730 2.056937 46 H 4.224702 4.805284 5.410889 2.565148 5.211981 47 H 3.539147 4.577210 6.402258 3.902247 5.932044 48 H 4.648306 3.725419 4.679281 3.269542 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685967 0.000000 9 N 9.802486 12.009813 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857492 0.000000 11 C 2.201574 1.318223 5.760053 11.721251 2.082555 12 C 2.439448 3.586974 3.289154 9.912085 3.467111 13 C 3.200922 4.418590 2.955136 9.963437 4.225019 14 C 4.644595 5.818652 2.463628 10.008937 5.715817 15 C 5.692942 6.888728 3.133430 10.287289 6.727849 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457496 8.095991 2.300788 7.744513 7.710913 18 C 5.735006 7.614984 1.376318 6.843999 7.039720 19 C 8.877275 11.092807 6.465357 1.159305 9.986787 20 C 6.213901 8.285740 2.455675 5.377983 7.509303 21 C 7.218160 9.248104 3.729225 4.819467 8.471430 22 C 7.961576 10.073538 4.867496 3.501174 9.170384 23 C 7.824776 10.033361 5.070904 2.586476 9.005078 24 C 6.909088 9.155087 4.228732 3.501992 8.105965 25 C 6.045641 8.245087 2.849339 4.821080 7.314051 26 C 3.629054 4.166223 4.411393 11.314360 4.264323 27 C 4.008850 4.540351 5.169766 11.529897 4.474930 28 C 4.973186 4.961100 6.512331 12.854699 5.132503 29 C 5.561705 5.071178 7.179930 13.913675 5.583671 30 C 5.291018 4.729124 6.659035 13.743793 5.410206 31 C 4.375661 4.264048 5.336794 12.506173 4.771132 32 H 2.094341 2.144582 6.878292 10.883351 1.077380 33 H 3.224491 2.146678 6.089701 12.471009 3.140214 34 H 3.489373 5.407938 1.967713 8.146245 4.735039 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344566 8.953436 3.340410 7.705256 8.576571 37 H 7.610689 9.502792 4.075150 5.620154 8.844045 38 H 8.829023 10.891517 5.825491 3.482318 10.005540 39 H 7.090387 9.349011 4.862103 3.484376 8.221631 40 H 5.507861 7.693144 2.492085 5.632724 6.770211 41 H 3.959267 4.911737 4.922414 10.755432 4.542897 42 H 6.473379 5.757257 8.248442 14.921777 6.350089 43 H 6.046216 5.200217 7.413643 14.632958 6.069632 44 H 3.282812 3.900793 3.764355 10.636287 4.106706 45 H 2.614781 4.194881 2.694332 8.932791 3.811815 46 H 5.622774 7.071650 2.925254 9.532101 6.709862 47 H 6.653369 7.842079 3.442718 10.484608 7.719394 48 H 5.883872 6.795915 4.133250 11.228458 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504109 1.499575 2.477744 17 C 7.055161 4.644148 4.772853 3.903954 4.683437 18 C 6.702957 4.263322 4.239469 3.656740 4.326440 19 C 10.730689 8.837612 8.883706 8.882140 9.192046 20 C 7.543890 5.242750 5.251221 4.913002 5.438442 21 C 8.528467 6.307840 6.508919 6.130995 6.726000 22 C 9.482934 7.379761 7.568375 7.321353 7.829949 23 C 9.563778 7.549661 7.587100 7.508785 7.869210 24 C 8.700006 6.689586 6.544520 6.558751 6.808100 25 C 7.654293 5.489375 5.290296 5.200563 5.507908 26 C 3.286696 2.527579 1.516864 2.516092 3.004562 27 C 4.015954 3.635033 2.525562 3.555352 3.568937 28 C 4.597021 4.770494 3.793368 4.696419 4.573080 29 C 4.611664 5.105911 4.334036 5.072249 5.081584 30 C 3.982523 4.384335 3.832071 4.406301 4.702614 31 C 3.267448 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120716 6.636836 7.565506 33 H 1.077257 2.824839 3.698132 4.708389 5.895272 34 H 4.697016 2.633763 1.919647 2.483459 3.013877 35 H 4.636693 2.754301 2.157624 1.089691 2.154098 36 H 7.920490 5.584608 5.822682 4.937014 5.689057 37 H 8.702503 6.485007 6.814047 6.306309 7.010536 38 H 10.308089 8.251577 8.534822 8.253750 8.806354 39 H 9.005027 7.135455 6.874212 7.026178 7.143449 40 H 7.113612 4.984541 4.556717 4.566850 4.735492 41 H 4.521907 3.892938 2.721754 3.781077 3.655999 42 H 5.435044 6.152904 5.413376 6.115618 6.037967 43 H 4.440113 5.042625 4.676277 5.094727 5.453756 44 H 2.641371 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211859 46 H 6.180248 4.173878 2.771179 2.157545 1.088315 47 H 6.752939 4.686625 3.498718 2.163836 1.088399 48 H 5.817123 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015634 2.496410 3.708590 1.398779 22 C 5.964570 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192129 5.723862 10.261829 6.736605 27 C 4.828745 7.189099 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522587 8.911167 8.508717 12.903272 9.519755 30 C 5.828407 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780701 6.560072 11.429121 7.715331 32 H 7.056284 8.494512 7.725632 10.095569 8.029964 33 H 5.475626 7.186636 7.019934 11.443297 8.012799 34 H 2.475532 4.219778 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825101 2.719389 2.721822 4.570812 2.155593 38 H 6.851586 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807060 6.924389 42 H 7.579833 9.970931 9.580761 13.925783 10.588271 43 H 6.473449 8.682424 8.600892 13.557676 9.809163 44 H 3.045360 4.662987 4.600178 9.537671 5.744830 45 H 2.630122 3.928245 3.453823 7.855843 4.313794 46 H 2.745228 4.783691 4.141562 8.473378 5.015245 47 H 2.699284 4.527000 4.395812 9.380742 5.560391 48 H 3.427759 5.713916 5.375403 10.150880 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002526 7.889279 6.678356 27 C 8.708354 9.621408 9.373720 8.144682 7.051946 28 C 10.085301 11.002959 10.737486 9.490131 8.418095 29 C 10.820790 11.835269 11.697764 10.510046 9.360671 30 C 10.278916 11.387225 11.410096 10.320384 9.088981 31 C 8.922697 10.050317 10.128458 9.088313 7.828911 32 H 8.952196 9.515741 9.234403 8.341183 7.701056 33 H 8.978916 10.029559 10.217132 9.383599 8.255792 34 H 5.152270 6.030235 5.847310 4.707373 3.523091 35 H 6.801946 8.063851 8.378088 7.511905 6.140011 36 H 2.910541 4.235529 5.267107 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289036 9.090344 8.710381 7.424916 6.429677 42 H 11.895424 12.901266 12.738038 11.530913 10.401183 43 H 10.988957 12.147507 12.255272 11.215598 9.954344 44 H 6.706746 7.877201 8.208340 7.448686 6.200791 45 H 5.307366 6.353986 6.568887 5.799375 4.633447 46 H 6.364369 7.339665 7.212912 6.060895 4.841220 47 H 6.750104 7.894858 8.043425 7.082303 5.781817 48 H 7.781500 8.868928 8.852982 7.736365 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146343 5.145803 5.725041 6.274626 6.269678 33 H 3.384848 4.294083 4.722423 4.435527 3.549206 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235098 8.257747 9.529641 9.937892 9.111979 37 H 8.324836 9.154280 10.513492 11.134175 10.470002 38 H 10.034898 10.648226 12.030653 12.830834 12.334616 39 H 8.106723 8.179949 9.477245 10.591414 10.541757 40 H 5.850891 6.104225 7.452408 8.450284 8.274837 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360023 3.612574 4.717619 5.485747 5.324488 47 H 3.996334 4.612020 5.523573 5.913412 5.448340 48 H 2.664200 3.039441 3.796028 4.215353 3.950264 31 32 33 34 35 31 C 0.000000 32 H 5.728714 0.000000 33 H 2.925714 4.152312 0.000000 34 H 4.416534 5.378304 5.239268 0.000000 35 H 2.802891 7.007234 4.400771 3.492134 0.000000 36 H 7.762254 9.341194 8.022050 5.255956 5.199290 37 H 9.095785 9.397659 9.049945 5.699025 6.827648 38 H 10.983216 10.334276 10.833363 7.059778 8.936282 39 H 9.382283 8.349256 9.756942 4.968014 8.038923 40 H 7.071507 7.170694 7.728523 2.697861 5.585444 41 H 3.358204 5.068146 4.992439 3.153527 4.414106 42 H 3.376697 6.959459 5.209162 6.904070 5.946093 43 H 2.129267 6.949334 3.779341 6.532674 4.528912 44 H 2.970168 5.152674 2.544656 3.532855 2.452073 45 H 4.131225 4.678893 3.707842 2.392755 3.254889 46 H 4.353080 7.437934 6.386803 2.556859 3.053972 47 H 4.501044 8.581256 6.690953 3.842505 2.509438 48 H 3.199729 7.599708 5.770403 3.655826 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845896 10.140886 7.356134 5.430047 42 H 10.993073 12.212233 13.901590 11.573621 9.471834 43 H 9.607854 11.095341 13.061153 11.490807 9.186477 44 H 5.523343 6.715915 8.683760 7.987690 5.781713 45 H 4.825249 5.497335 7.203559 6.322959 4.276828 46 H 5.801268 6.804497 8.360315 6.285738 3.968437 47 H 5.430101 6.938910 8.819481 7.495942 5.128523 48 H 6.718455 8.073492 9.858036 7.989898 5.623935 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373224 6.437557 6.188002 4.651096 4.329901 47 H 4.721969 6.817013 6.074859 4.767972 4.905320 48 H 3.317006 5.104613 4.705765 4.427636 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769600849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371128830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000020 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3033 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004704 0.000001689 2 9 0.000002537 0.000003748 0.000001769 3 9 -0.000002214 -0.000001644 -0.000000809 4 8 -0.000000945 -0.000000933 -0.000000437 5 7 0.000003936 -0.000001320 0.000000488 6 7 0.000003873 -0.000003142 -0.000000616 7 7 0.000006157 -0.000002554 0.000000096 8 7 -0.000001149 0.000000928 0.000000176 9 7 -0.000003245 -0.000006713 -0.000002880 10 6 0.000005324 -0.000003906 -0.000000538 11 6 0.000005617 -0.000000539 0.000000518 12 6 0.000002676 0.000000723 0.000000617 13 6 0.000000451 0.000000559 0.000000417 14 6 -0.000000912 0.000002790 0.000000881 15 6 -0.000003328 0.000002905 0.000000377 16 6 -0.000001023 0.000002760 0.000000771 17 6 -0.000000243 0.000003278 0.000001225 18 6 -0.000001106 0.000001302 0.000000238 19 6 -0.000003219 -0.000005230 -0.000002415 20 6 -0.000001533 -0.000000372 -0.000000419 21 6 -0.000000907 -0.000000305 -0.000000183 22 6 -0.000001448 -0.000001875 -0.000000828 23 6 -0.000002363 -0.000003703 -0.000001696 24 6 -0.000003098 -0.000003744 -0.000001883 25 6 -0.000002534 -0.000002155 -0.000001194 26 6 0.000000128 0.000000858 0.000000271 27 6 -0.000000934 -0.000000464 -0.000000339 28 6 -0.000000668 -0.000000390 -0.000000557 29 6 0.000000095 0.000001144 0.000000551 30 6 0.000001348 0.000002585 0.000001137 31 6 0.000001474 0.000002382 0.000001017 32 1 0.000005582 -0.000005644 -0.000001079 33 1 0.000005832 0.000000753 0.000001156 34 1 -0.000001124 -0.000001000 -0.000000534 35 1 -0.000000005 0.000004076 0.000001445 36 1 -0.000000089 0.000003886 0.000001372 37 1 -0.000000079 0.000001022 0.000000355 38 1 -0.000000946 -0.000001819 -0.000000828 39 1 -0.000003907 -0.000005123 -0.000002448 40 1 -0.000003073 -0.000002236 -0.000001267 41 1 -0.000001806 -0.000001749 -0.000000880 42 1 0.000000145 0.000001261 0.000000464 43 1 0.000002265 0.000003803 0.000001706 44 1 0.000003461 0.000001911 0.000001312 45 1 0.000002625 0.000000053 0.000000392 46 1 -0.000004192 0.000001582 -0.000000056 47 1 -0.000004126 0.000004408 0.000000870 48 1 -0.000003432 0.000003139 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000051 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 5.00D-12 DEPred=-1.46D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.56184475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91679 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00001 0.00001 2.15021 A41 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00000 0.00002 0.00002 1.23638 D6 -0.85903 -0.00000 0.00000 0.00002 0.00002 -0.85901 D7 -2.94173 0.00000 0.00000 0.00002 0.00002 -2.94171 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 -0.00001 -0.00001 -3.13763 D12 -3.07224 -0.00000 0.00000 -0.00000 -0.00000 -3.07224 D13 0.08153 -0.00000 0.00000 -0.00001 -0.00001 0.08153 D14 -1.35374 -0.00000 0.00000 -0.00002 -0.00002 -1.35377 D15 2.79100 -0.00000 0.00000 -0.00003 -0.00003 2.79097 D16 0.74364 -0.00000 0.00000 -0.00003 -0.00003 0.74361 D17 1.70189 -0.00000 0.00000 -0.00002 -0.00002 1.70186 D18 -0.43656 -0.00000 0.00000 -0.00002 -0.00002 -0.43658 D19 -2.48392 -0.00000 0.00000 -0.00002 -0.00002 -2.48394 D20 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D28 0.01048 -0.00000 0.00000 -0.00000 -0.00000 0.01048 D29 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0.00000 0.00000 0.00000 0.00264 D84 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D85 0.00458 -0.00000 0.00000 0.00000 0.00000 0.00458 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D88 0.01113 -0.00000 0.00000 0.00000 0.00000 0.01113 D89 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D90 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D91 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D92 -3.13520 -0.00000 0.00000 0.00000 0.00000 -3.13520 D93 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D94 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D95 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.141557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902055 8.102087 6.705084 2 9 0 -1.702577 11.028458 3.033258 3 9 0 2.318849 9.176358 -0.076727 4 8 0 1.178291 8.316419 4.488246 5 7 0 1.080192 11.285414 4.982138 6 7 0 2.363762 11.070307 5.335530 7 7 0 2.163340 13.021405 4.213834 8 7 0 -0.479513 7.325988 6.511640 9 7 0 3.574650 4.013421 12.030579 10 6 0 2.969172 12.138511 4.854054 11 6 0 0.981857 12.445095 4.312190 12 6 0 0.046727 10.313290 5.239718 13 6 0 0.063704 9.133623 4.237824 14 6 0 -1.257049 8.317691 4.394705 15 6 0 -1.259672 7.087758 3.486271 16 6 0 -1.426510 7.894099 5.823192 17 6 0 -2.170207 7.374798 8.071383 18 6 0 -0.876672 7.028134 7.795306 19 6 0 2.819452 4.524321 11.314586 20 6 0 0.069481 6.386038 8.712874 21 6 0 -0.207123 6.275980 10.079608 22 6 0 0.688130 5.664692 10.935348 23 6 0 1.889296 5.153204 10.433602 24 6 0 2.179035 5.260839 9.070826 25 6 0 1.273945 5.871855 8.223248 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220323 9.175156 1.993058 28 6 0 1.315277 9.631998 0.691722 29 6 0 0.419275 10.535657 0.152271 30 6 0 -0.609694 11.000286 0.959582 31 6 0 -0.701808 10.541706 2.258269 32 1 0 4.029075 12.288409 4.976055 33 1 0 0.044310 12.819356 3.936134 34 1 0 0.998556 7.859083 5.327157 35 1 0 -2.084887 8.972548 4.124018 36 1 0 -2.727197 7.231703 8.980926 37 1 0 -1.123427 6.682031 10.483733 38 1 0 0.467975 5.586146 11.989919 39 1 0 3.106828 4.864799 8.684364 40 1 0 1.491692 5.950072 7.168663 41 1 0 1.938789 8.470473 2.379805 42 1 0 0.529075 10.867654 -0.869152 43 1 0 -1.335779 11.712349 0.596507 44 1 0 -0.907798 10.831040 5.207124 45 1 0 0.197749 9.919876 6.242131 46 1 0 -0.407907 6.452239 3.720877 47 1 0 -2.174110 6.514476 3.626850 48 1 0 -1.195153 7.385549 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846102 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648605 4.215631 4.783236 0.000000 5 N 5.381487 3.407047 5.619120 3.011392 0.000000 6 N 6.197970 4.673042 5.734246 3.115626 1.348595 7 N 7.487606 4.506763 5.763461 4.814823 2.185673 8 N 2.551168 5.225257 7.393327 2.797032 4.522069 9 N 9.328763 12.570270 13.221945 9.008059 10.429991 10 C 7.361409 5.135442 5.788771 4.236680 2.076638 11 C 6.298605 3.293739 5.633364 4.137094 1.342893 12 C 3.966363 2.905168 5.892346 2.415086 1.442020 13 C 3.993390 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753271 3.991304 5.464706 2.908131 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300226 17 C 1.712111 6.241043 9.475703 4.993792 5.949911 18 C 2.538531 6.273900 8.763283 4.101121 5.465131 19 C 8.172122 11.460059 12.314791 7.979495 9.425354 20 C 3.975685 7.546542 9.492241 4.775281 6.240498 21 C 4.688789 8.629802 10.860196 6.111144 7.261942 22 C 6.060154 9.845228 11.672911 6.988350 8.196763 23 C 6.749431 10.108673 11.262207 6.771907 8.244823 24 C 6.283861 9.207854 9.951309 5.598044 7.363444 25 C 4.971693 7.898496 8.994507 4.464894 6.312602 26 C 5.203091 2.364142 3.615168 2.348882 2.871535 27 C 6.352060 3.613875 2.343239 2.639159 3.661615 28 C 7.502468 4.066981 1.343607 4.020337 4.603989 29 C 7.739047 3.611813 2.347022 4.929686 4.932197 30 C 6.831199 2.344210 3.602362 4.780325 4.372411 31 C 5.528742 1.356125 4.054720 3.668715 3.338875 32 H 8.279819 6.181729 6.175787 4.913414 3.114795 33 H 6.212952 2.659721 5.877756 4.676235 2.126066 34 H 4.143972 4.754265 5.716673 0.972230 3.444625 35 H 2.843829 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130214 10.549187 6.050918 6.849751 37 H 4.411153 8.645023 11.383947 6.626839 7.504306 38 H 6.754002 10.702889 12.724751 8.014613 9.053477 39 H 7.106635 9.646558 9.796283 5.765443 7.683620 40 H 4.914376 7.286628 7.974258 3.589213 5.780665 41 H 6.502116 4.497759 2.584041 2.246690 3.928513 42 H 8.762994 4.498326 2.586834 5.969255 5.892016 43 H 7.266493 2.557342 4.498978 5.744434 5.025232 44 H 3.697043 2.323003 6.408456 3.345425 2.051629 45 H 3.623185 3.890638 6.706702 2.570729 2.056935 46 H 4.224721 4.805287 5.410899 2.565160 5.211986 47 H 3.539200 4.577196 6.402248 3.902255 5.932043 48 H 4.648337 3.725415 4.679266 3.269536 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846377 6.685983 0.000000 9 N 9.802529 12.009875 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857542 0.000000 11 C 2.201574 1.318223 5.760072 11.721315 2.082555 12 C 2.439447 3.586973 3.289177 9.912133 3.467110 13 C 3.200933 4.418586 2.955142 9.963446 4.225026 14 C 4.644601 5.818652 2.463625 10.008928 5.715822 15 C 5.692954 6.888725 3.133410 10.287246 6.727857 16 C 4.969132 6.462687 1.301350 8.865829 6.186783 17 C 6.457441 8.095955 2.300788 7.744513 7.710861 18 C 5.734986 7.614980 1.376318 6.843998 7.039704 19 C 8.877314 11.092863 6.465355 1.159306 9.986830 20 C 6.213900 8.285754 2.455674 5.377982 7.509305 21 C 7.218122 9.248090 3.729224 4.819468 8.471395 22 C 7.961556 10.073541 4.867494 3.501175 9.170366 23 C 7.824804 10.033405 5.070902 2.586476 9.005110 24 C 6.909158 9.155163 4.228730 3.501990 8.106038 25 C 6.045702 8.245150 2.849337 4.821078 7.314112 26 C 3.629082 4.166225 4.411394 11.314362 4.264345 27 C 4.008886 4.540348 5.169763 11.529883 4.474958 28 C 4.973228 4.961105 6.512326 12.854682 5.132542 29 C 5.561749 5.071193 7.179928 13.913668 5.583716 30 C 5.291055 4.729143 6.659036 13.743799 5.410245 31 C 4.375691 4.264060 5.336798 12.506184 4.771161 32 H 2.094341 2.144582 6.878300 10.883393 1.077380 33 H 3.224491 2.146679 6.089721 12.471080 3.140215 34 H 3.489386 5.407937 1.967709 8.146241 4.735046 35 H 5.065455 5.869305 3.314984 10.914991 6.008310 36 H 7.344498 8.953389 3.340411 7.705258 8.576506 37 H 7.610614 9.502744 4.075148 5.620155 8.843971 38 H 8.828982 10.891503 5.825489 3.482320 10.005500 39 H 7.090498 9.349120 4.862101 3.484374 8.221746 40 H 5.507966 7.693236 2.492083 5.632723 6.770313 41 H 3.959299 4.911728 4.922407 10.755408 4.542918 42 H 6.473425 5.757275 8.248439 14.921767 6.350137 43 H 6.046252 5.200242 7.413646 14.632970 6.069673 44 H 3.282810 3.900797 3.764383 10.636344 4.106706 45 H 2.614771 4.194880 2.694360 8.932850 3.811809 46 H 5.622793 7.071652 2.925221 9.532037 6.709877 47 H 6.653379 7.842075 3.442705 10.484569 7.719401 48 H 5.883881 6.795906 4.133230 11.228406 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437206 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865804 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477746 17 C 7.055136 4.644121 4.772839 3.903955 4.683452 18 C 6.702961 4.263326 4.239465 3.656738 4.326434 19 C 10.730749 8.837657 8.883714 8.882133 9.192007 20 C 7.543913 5.242771 5.251222 4.912998 5.438423 21 C 8.528467 6.307840 6.508910 6.130991 6.725990 22 C 9.482951 7.379774 7.568370 7.321349 7.829930 23 C 9.563828 7.549701 7.587107 7.508779 7.869175 24 C 8.700079 6.689647 6.544539 6.558744 6.808054 25 C 7.654356 5.489432 5.290314 5.200557 5.507866 26 C 3.286684 2.527581 1.516864 2.516092 3.004559 27 C 4.015936 3.635035 2.525563 3.555352 3.568934 28 C 4.597007 4.770497 3.793369 4.696418 4.573075 29 C 4.611657 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384339 3.832071 4.406298 4.702606 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120726 6.636843 7.565519 33 H 1.077257 2.824836 3.698110 4.708376 5.895249 34 H 4.697014 2.633772 1.919648 2.483454 3.013868 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920456 5.584574 5.822666 4.937016 5.689076 37 H 8.702475 6.484982 6.814027 6.306307 7.010539 38 H 10.308092 8.251578 8.534811 8.253746 8.806341 39 H 9.005126 7.135535 6.874240 7.026170 7.143391 40 H 7.113697 4.984619 4.556749 4.566842 4.735435 41 H 4.521886 3.892939 2.721754 3.781077 3.655998 42 H 5.435038 6.152908 5.413376 6.115615 6.037958 43 H 4.440119 5.042628 4.676277 5.094723 5.453748 44 H 2.641377 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157177 2.845421 4.211857 46 H 6.180244 4.173882 2.771186 2.157545 1.088315 47 H 6.752929 4.686624 3.498718 2.163835 1.088398 48 H 5.817106 4.236183 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261831 6.736604 27 C 4.828743 7.189090 6.532470 10.539372 7.366108 28 C 6.072040 8.467759 7.876906 11.882598 8.742262 29 C 6.522583 8.911160 8.508711 12.903266 9.519749 30 C 5.828404 8.133700 7.910524 12.685554 9.047990 31 C 4.499299 6.780692 6.560072 11.429133 7.715335 32 H 7.056274 8.494453 7.725608 10.095604 8.029956 33 H 5.475623 7.186624 7.019947 11.443364 8.012831 34 H 2.475524 4.219759 3.209161 7.091235 3.807378 35 H 2.117476 4.259316 4.326533 9.774638 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719395 2.721822 4.570813 2.155593 38 H 6.851586 5.051159 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619384 2.667692 3.397125 40 H 3.755720 4.031657 2.676574 4.580873 2.144141 41 H 4.849160 7.104816 6.271747 9.807038 6.924374 42 H 7.579830 9.970925 9.580755 13.925774 10.588265 43 H 6.473446 8.682418 8.600893 13.557689 9.809167 44 H 3.045361 4.662967 4.600190 9.537725 5.744859 45 H 2.630114 3.928206 3.453825 7.855899 4.313820 46 H 2.745222 4.783693 4.141541 8.473318 5.015208 47 H 2.699293 4.527034 4.395817 9.380707 5.560381 48 H 3.427760 5.713931 5.375394 10.150833 6.475440 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054905 9.002527 7.889290 6.678366 27 C 8.708336 9.621390 9.373708 8.144679 7.051946 28 C 10.085284 11.002941 10.737473 9.490125 8.418091 29 C 10.820778 11.835258 11.697758 10.510046 9.360671 30 C 10.278911 11.387222 11.410101 10.320394 9.088991 31 C 8.922694 10.050318 10.128467 9.088330 7.828926 32 H 8.952147 9.515709 9.234426 8.341255 7.701115 33 H 8.978934 10.029592 10.217189 9.383671 8.255853 34 H 5.152248 6.030218 5.847306 4.707383 3.523103 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910547 4.235534 5.267109 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289011 9.090318 8.710360 7.424906 6.429670 42 H 11.895411 12.901254 12.738030 11.530911 10.401182 43 H 10.988957 12.147510 12.255282 11.215613 9.954356 44 H 6.706759 7.877226 8.208388 7.448749 6.200849 45 H 5.307366 6.354003 6.568937 5.799451 4.633519 46 H 6.364341 7.339626 7.212857 6.060829 4.841158 47 H 6.750111 7.894852 8.043395 7.082256 5.781774 48 H 7.781487 8.868904 8.852940 7.736313 6.466759 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146373 5.145843 5.725097 6.274686 6.269729 33 H 3.384810 4.294036 4.722374 4.435482 3.549169 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948627 4.037521 36 H 7.235087 8.257737 9.529633 9.937884 9.111970 37 H 8.324817 9.154256 10.513470 11.134158 10.469991 38 H 10.034886 10.648204 12.030631 12.830819 12.334611 39 H 8.106742 8.179954 9.477244 10.591419 10.541774 40 H 5.850912 6.104235 7.452413 8.450291 8.274852 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360032 3.612585 4.717628 5.485753 5.324492 47 H 3.996326 4.612013 5.523562 5.913395 5.448322 48 H 2.664189 3.039427 3.796013 4.215339 3.950252 31 32 33 34 35 31 C 0.000000 32 H 5.728751 0.000000 33 H 2.925681 4.152312 0.000000 34 H 4.416534 5.378313 5.239259 0.000000 35 H 2.802889 7.007242 4.400762 3.492130 0.000000 36 H 7.762244 9.341118 8.022034 5.255936 5.199294 37 H 9.095774 9.397567 9.049940 5.698995 6.827653 38 H 10.983213 10.334217 10.833386 7.059756 8.936287 39 H 9.382306 8.349376 9.757032 4.968036 8.038922 40 H 7.071528 7.170799 7.728597 2.697897 5.585441 41 H 3.358203 5.068180 4.992393 3.153525 4.414106 42 H 3.376697 6.959526 5.209119 6.904069 5.946089 43 H 2.129267 6.949385 3.779315 6.532674 4.528908 44 H 2.970167 5.152672 2.544666 3.532863 2.452071 45 H 4.131226 4.678884 3.707849 2.392768 3.254883 46 H 4.353085 7.437954 6.386785 2.556850 3.053973 47 H 4.501030 8.581268 6.690930 3.842502 2.509433 48 H 3.199720 7.599719 5.770368 3.655808 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178066 8.845866 10.140854 7.356131 5.430053 42 H 10.993065 12.212216 13.901574 11.573623 9.471838 43 H 9.607846 11.095334 13.061153 11.490828 9.186494 44 H 5.523316 6.715905 8.683776 7.987769 5.781785 45 H 4.825203 5.497303 7.203562 6.323057 4.276926 46 H 5.801274 6.804483 8.360283 6.285660 3.968359 47 H 5.430142 6.938937 8.819485 7.495878 5.128459 48 H 6.718475 8.073492 9.858018 7.989833 5.623875 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181811 6.118639 1.767397 0.000000 46 H 3.373237 6.437562 6.188005 4.651100 4.329902 47 H 4.721968 6.816994 6.074838 4.767970 4.905319 48 H 3.316991 5.104598 4.705755 4.427633 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768763747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370291689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000030 0.000020 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3254. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004701 0.000001717 2 9 0.000002518 0.000003825 0.000001771 3 9 -0.000001950 -0.000001768 -0.000001041 4 8 -0.000000767 -0.000001201 -0.000000600 5 7 0.000004419 -0.000000858 0.000000206 6 7 0.000003779 -0.000002994 -0.000000550 7 7 0.000006586 -0.000002355 0.000000087 8 7 -0.000001371 0.000001157 0.000000035 9 7 -0.000003501 -0.000006593 -0.000002938 10 6 0.000005178 -0.000004222 -0.000000487 11 6 0.000005143 -0.000001006 0.000000682 12 6 0.000002709 0.000000358 0.000000581 13 6 0.000000055 0.000000795 0.000000237 14 6 -0.000000893 0.000002692 0.000000796 15 6 -0.000003339 0.000003051 0.000000731 16 6 -0.000000536 0.000002515 0.000000897 17 6 -0.000000610 0.000003262 0.000000971 18 6 -0.000000965 0.000001317 0.000000316 19 6 -0.000002902 -0.000005287 -0.000002483 20 6 -0.000001494 -0.000000446 -0.000000259 21 6 -0.000001015 -0.000000308 -0.000000237 22 6 -0.000001251 -0.000002000 -0.000001056 23 6 -0.000002462 -0.000003656 -0.000001677 24 6 -0.000003070 -0.000003779 -0.000001579 25 6 -0.000002500 -0.000002194 -0.000001172 26 6 0.000000556 0.000000771 0.000000483 27 6 -0.000000794 -0.000000615 -0.000000439 28 6 -0.000001188 -0.000000331 0.000000088 29 6 0.000000351 0.000001184 0.000000353 30 6 0.000001389 0.000002630 0.000000994 31 6 0.000001079 0.000002537 0.000001125 32 1 0.000005608 -0.000005582 -0.000001181 33 1 0.000005757 0.000000983 0.000001285 34 1 -0.000001105 -0.000000985 -0.000000550 35 1 -0.000000089 0.000004119 0.000001448 36 1 -0.000000017 0.000003877 0.000001398 37 1 -0.000000087 0.000001013 0.000000338 38 1 -0.000000981 -0.000001829 -0.000000772 39 1 -0.000003929 -0.000005044 -0.000002442 40 1 -0.000003041 -0.000002179 -0.000001320 41 1 -0.000001823 -0.000001685 -0.000000922 42 1 0.000000124 0.000001273 0.000000484 43 1 0.000002256 0.000003803 0.000001746 44 1 0.000003380 0.000002099 0.000001195 45 1 0.000002578 -0.000000040 0.000000445 46 1 -0.000004164 0.000001584 -0.000000152 47 1 -0.000004151 0.000004299 0.000000923 48 1 -0.000003449 0.000003112 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000091 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.23D-11 DEPred=-2.14D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.86810145D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29946 0.70054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.857739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102046 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318829 9.176360 -0.076741 4 8 0 1.178284 8.316396 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363789 11.070269 5.335497 7 7 0 2.163360 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013480 12.030608 10 6 0 2.969199 12.138475 4.854025 11 6 0 0.981873 12.445087 4.312211 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170224 7.374759 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819460 4.524367 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207147 6.275952 10.079602 22 6 0 0.688110 5.664679 10.935349 23 6 0 1.889300 5.153234 10.433616 24 6 0 2.179058 5.260897 9.070846 25 6 0 1.273964 5.871896 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691717 29 6 0 0.419270 10.535676 0.152277 30 6 0 -0.609691 11.000309 0.959596 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029106 12.288361 4.976004 33 1 0 0.044322 12.819366 3.936184 34 1 0 0.998555 7.859066 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231648 8.980904 37 1 0 -1.123470 6.681969 10.483718 38 1 0 0.467940 5.586112 11.989915 39 1 0 3.106870 4.864890 8.684394 40 1 0 1.491728 5.950134 7.168681 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867681 -0.869144 43 1 0 -1.335772 11.712382 0.596531 44 1 0 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6.241049 9.475708 4.993803 5.949937 18 C 2.538531 6.273897 8.763290 4.101128 5.465134 19 C 8.172122 11.460041 12.314808 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629799 10.860213 6.111160 7.261952 22 C 6.060153 9.845220 11.672929 6.988363 8.196762 23 C 6.749431 10.108658 11.262223 6.771910 8.244794 24 C 6.283862 9.207833 9.951319 5.598035 7.363394 25 C 4.971696 7.898478 8.994513 4.464885 6.312557 26 C 5.203100 2.364143 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279862 6.181711 6.175746 4.913411 3.114795 33 H 6.212975 2.659727 5.877792 4.676255 2.126066 34 H 4.143984 4.754264 5.716675 0.972230 3.444621 35 H 2.843828 2.358537 6.089393 3.348357 4.012909 36 H 2.442867 7.130222 10.549192 6.050931 6.849784 37 H 4.411150 8.645029 11.383967 6.626862 7.504341 38 H 6.754000 10.702885 12.724773 8.014632 9.053488 39 H 7.106637 9.646531 9.796289 5.765426 7.683548 40 H 4.914381 7.286605 7.974257 3.589187 5.780598 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586834 5.969254 5.892006 43 H 7.266502 2.557343 4.498978 5.744434 5.025221 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623227 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648316 3.725417 4.679274 3.269540 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802499 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289161 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287276 6.727851 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457480 8.095981 2.300788 7.744513 7.710898 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877287 11.092825 6.465356 1.159306 9.986800 20 C 6.213902 8.285745 2.455675 5.377983 7.509304 21 C 7.218152 9.248103 3.729225 4.819468 8.471423 22 C 7.961573 10.073542 4.867495 3.501175 9.170382 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909107 9.155108 4.228731 3.501991 8.105985 25 C 6.045657 8.245104 2.849338 4.821079 7.314067 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008861 4.540350 5.169765 11.529891 4.474939 28 C 4.973199 4.961102 6.512329 12.854693 5.132515 29 C 5.561718 5.071183 7.179929 13.913672 5.583685 30 C 5.291029 4.729130 6.659035 13.743794 5.410218 31 C 4.375670 4.264051 5.336795 12.506176 4.771141 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089707 12.471030 3.140215 34 H 3.489377 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344546 8.953423 3.340411 7.705257 8.576553 37 H 7.610672 9.502783 4.075150 5.620154 8.844028 38 H 8.829014 10.891518 5.825491 3.482319 10.005532 39 H 7.090417 9.349040 4.862102 3.484375 8.221662 40 H 5.507888 7.693167 2.492084 5.632723 6.770237 41 H 3.959276 4.911735 4.922411 10.755423 4.542904 42 H 6.473393 5.757263 8.248441 14.921773 6.350104 43 H 6.046227 5.200224 7.413644 14.632961 6.069644 44 H 3.282812 3.900794 3.764364 10.636304 4.106706 45 H 2.614778 4.194881 2.694341 8.932809 3.811813 46 H 5.622781 7.071652 2.925244 9.532080 6.709867 47 H 6.653372 7.842078 3.442715 10.484598 7.719396 48 H 5.883873 6.795911 4.133244 11.228441 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055154 4.644141 4.772849 3.903954 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730707 8.837626 8.883708 8.882138 9.192034 20 C 7.543898 5.242757 5.251221 4.913001 5.438437 21 C 8.528470 6.307842 6.508917 6.130994 6.725997 22 C 9.482942 7.379767 7.568374 7.321352 7.829943 23 C 9.563794 7.549673 7.587102 7.508783 7.869200 24 C 8.700026 6.689604 6.544525 6.558749 6.808086 25 C 7.654310 5.489391 5.290299 5.200561 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698125 4.708384 5.895264 34 H 4.697016 2.633766 1.919647 2.483457 3.013875 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584599 5.822677 4.937015 5.689063 37 H 8.702499 6.485004 6.814043 6.306309 7.010536 38 H 10.308094 8.251580 8.534820 8.253749 8.806349 39 H 9.005053 7.135476 6.874218 7.026175 7.143432 40 H 7.113634 4.984561 4.556724 4.566847 4.735476 41 H 4.521901 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532476 10.539379 7.366114 28 C 6.072041 8.467764 7.876911 11.882607 8.742268 29 C 6.522586 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494495 7.725626 10.095580 8.029962 33 H 5.475625 7.186633 7.019939 11.443318 8.012810 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662981 4.600182 9.537687 5.744839 45 H 2.630120 3.928234 3.453825 7.855860 4.313803 46 H 2.745225 4.783690 4.141555 8.473359 5.015233 47 H 2.699288 4.527011 4.395815 9.380734 5.560389 48 H 3.427760 5.713921 5.375400 10.150865 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054910 9.002525 7.889281 6.678357 27 C 8.708349 9.621402 9.373716 8.144679 7.051944 28 C 10.085296 11.002954 10.737481 9.490128 8.418092 29 C 10.820787 11.835266 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320386 9.088983 31 C 8.922697 10.050318 10.128461 9.088317 7.828914 32 H 8.952184 9.515734 9.234410 8.341203 7.701071 33 H 8.978924 10.029572 10.217150 9.383619 8.255809 34 H 5.152263 6.030229 5.847308 4.707375 3.523093 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424911 6.429673 42 H 11.895421 12.901263 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255275 11.215601 9.954346 44 H 6.706752 7.877210 8.208355 7.448704 6.200807 45 H 5.307369 6.353994 6.568902 5.799397 4.633468 46 H 6.364359 7.339651 7.212894 6.060875 4.841201 47 H 6.750107 7.894857 8.043418 7.082291 5.781807 48 H 7.781496 8.868920 8.852969 7.736349 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725058 6.274645 6.269693 33 H 3.384836 4.294069 4.722408 4.435513 3.549194 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324832 9.154274 10.513487 11.134171 10.470001 38 H 10.034895 10.648220 12.030647 12.830831 12.334616 39 H 8.106727 8.179948 9.477242 10.591413 10.541760 40 H 5.850895 6.104226 7.452407 8.450283 8.274839 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612017 5.523568 5.913405 5.448333 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728725 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341172 8.022046 5.255950 5.199292 37 H 9.095784 9.397636 9.049948 5.699017 6.827651 38 H 10.983217 10.334263 10.833374 7.059772 8.936284 39 H 9.382288 8.349287 9.756966 4.968018 8.038922 40 H 7.071511 7.170721 7.728542 2.697869 5.585442 41 H 3.358203 5.068157 4.992425 3.153527 4.414106 42 H 3.376697 6.959480 5.209149 6.904070 5.946091 43 H 2.129267 6.949349 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254887 46 H 4.353082 7.437941 6.386797 2.556857 3.053972 47 H 4.501038 8.581260 6.690945 3.842505 2.509436 48 H 3.199725 7.599710 5.770390 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140876 7.356130 5.430046 42 H 10.993071 12.212229 13.901586 11.573619 9.471833 43 H 9.607852 11.095341 13.061154 11.490811 9.186480 44 H 5.523335 6.715916 8.683768 7.987712 5.781732 45 H 4.825236 5.497330 7.203563 6.322986 4.276855 46 H 5.801269 6.804491 8.360304 6.285714 3.968414 47 H 5.430114 6.938919 8.819483 7.495926 5.128508 48 H 6.718462 8.073491 9.858030 7.989878 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651097 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905320 48 H 3.316999 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769484795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371012757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000019 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2403 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000004729 0.000001676 2 9 0.000002599 0.000003744 0.000001709 3 9 -0.000002006 -0.000001736 -0.000000973 4 8 -0.000000870 -0.000001077 -0.000000491 5 7 0.000003815 -0.000000977 0.000000225 6 7 0.000003935 -0.000003193 -0.000000425 7 7 0.000006200 -0.000002613 0.000000113 8 7 -0.000001300 0.000000996 0.000000127 9 7 -0.000003323 -0.000006701 -0.000002876 10 6 0.000005356 -0.000003802 -0.000000618 11 6 0.000005565 -0.000000737 0.000000589 12 6 0.000002652 0.000000466 0.000000597 13 6 0.000000273 0.000000812 0.000000244 14 6 -0.000000907 0.000002748 0.000000851 15 6 -0.000003338 0.000002965 0.000000514 16 6 -0.000000826 0.000002670 0.000000774 17 6 -0.000000287 0.000003253 0.000001126 18 6 -0.000001065 0.000001285 0.000000375 19 6 -0.000003092 -0.000005230 -0.000002472 20 6 -0.000001531 -0.000000372 -0.000000435 21 6 -0.000000892 -0.000000317 -0.000000208 22 6 -0.000001348 -0.000001926 -0.000000911 23 6 -0.000002494 -0.000003661 -0.000001612 24 6 -0.000003092 -0.000003769 -0.000001806 25 6 -0.000002587 -0.000002153 -0.000001186 26 6 0.000000122 0.000000986 0.000000304 27 6 -0.000000994 -0.000000498 -0.000000207 28 6 -0.000000909 -0.000000325 -0.000000340 29 6 0.000000141 0.000001216 0.000000442 30 6 0.000001318 0.000002546 0.000001281 31 6 0.000001498 0.000002293 0.000001060 32 1 0.000005583 -0.000005634 -0.000001100 33 1 0.000005899 0.000000799 0.000001248 34 1 -0.000001095 -0.000001004 -0.000000542 35 1 -0.000000021 0.000004060 0.000001465 36 1 -0.000000055 0.000003890 0.000001382 37 1 -0.000000091 0.000001047 0.000000355 38 1 -0.000000946 -0.000001806 -0.000000836 39 1 -0.000003902 -0.000005122 -0.000002454 40 1 -0.000003059 -0.000002231 -0.000001282 41 1 -0.000001760 -0.000001750 -0.000000898 42 1 0.000000144 0.000001258 0.000000462 43 1 0.000002262 0.000003800 0.000001700 44 1 0.000003498 0.000001979 0.000001272 45 1 0.000002613 0.000000031 0.000000410 46 1 -0.000004189 0.000001584 -0.000000102 47 1 -0.000004131 0.000004359 0.000000891 48 1 -0.000003439 0.000003114 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000036 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.41D-11 DEPred=-5.86D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.06236405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75402 0.24598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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-3.14088 D97 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 -0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.187222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102056 6.705071 2 9 0 -1.702568 11.028470 3.033273 3 9 0 2.318834 9.176361 -0.076739 4 8 0 1.178286 8.316401 4.488233 5 7 0 1.080208 11.285398 4.982138 6 7 0 2.363782 11.070277 5.335504 7 7 0 2.163355 13.021392 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013468 12.030602 10 6 0 2.969192 12.138483 4.854032 11 6 0 0.981869 12.445089 4.312207 12 6 0 0.046741 10.313277 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259687 7.087762 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170220 7.374768 8.071370 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819458 4.524358 11.314603 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207140 6.275961 10.079603 22 6 0 0.688116 5.664685 10.935349 23 6 0 1.889299 5.153228 10.433613 24 6 0 2.179052 5.260881 9.070841 25 6 0 1.273958 5.871884 8.223258 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419271 10.535673 0.152276 30 6 0 -0.609692 11.000305 0.959593 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029098 12.288372 4.976016 33 1 0 0.044318 12.819364 3.936175 34 1 0 0.998555 7.859069 5.327146 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727214 7.231661 8.980909 37 1 0 -1.123458 6.681989 10.483722 38 1 0 0.467950 5.586125 11.989916 39 1 0 3.106858 4.864865 8.684387 40 1 0 1.491717 5.950115 7.168676 41 1 0 1.938777 8.470463 2.379790 42 1 0 0.529070 10.867677 -0.869146 43 1 0 -1.335774 11.712375 0.596526 44 1 0 -0.907782 10.831033 5.207136 45 1 0 0.197768 9.919857 6.242131 46 1 0 -0.407921 6.452240 3.720859 47 1 0 -2.174125 6.514481 3.626850 48 1 0 -1.195178 7.385557 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381514 3.407041 5.619115 3.011395 0.000000 6 N 6.198002 4.673032 5.734223 3.115622 1.348595 7 N 7.487631 4.506754 5.763461 4.814831 2.185673 8 N 2.551168 5.225251 7.393331 2.797033 4.522059 9 N 9.328763 12.570254 13.221961 9.008061 10.429961 10 C 7.361439 5.135430 5.788751 4.236681 2.076638 11 C 6.298627 3.293734 5.633374 4.137104 1.342893 12 C 3.966387 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753256 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475707 4.993800 5.949930 18 C 2.538531 6.273897 8.763289 4.101126 5.465133 19 C 8.172122 11.460045 12.314805 7.979497 9.425326 20 C 3.975685 7.546535 9.492250 4.775286 6.240489 21 C 4.688788 8.629798 10.860209 6.111156 7.261947 22 C 6.060153 9.845220 11.672925 6.988360 8.196760 23 C 6.749431 10.108661 11.262220 6.771910 8.244800 24 C 6.283862 9.207838 9.951318 5.598039 7.363406 25 C 4.971695 7.898483 8.994513 4.464888 6.312569 26 C 5.203098 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831204 2.344210 3.602362 4.780324 4.372403 31 C 5.528749 1.356124 4.054720 3.668715 3.338869 32 H 8.279852 6.181715 6.175755 4.913412 3.114795 33 H 6.212968 2.659726 5.877785 4.676251 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050928 6.849775 37 H 4.411150 8.645025 11.383962 6.626856 7.504329 38 H 6.754000 10.702884 12.724768 8.014627 9.053482 39 H 7.106637 9.646538 9.796290 5.765432 7.683567 40 H 4.914380 7.286611 7.974260 3.589196 5.780617 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266499 2.557342 4.498979 5.744434 5.025223 44 H 3.697067 2.323004 6.408457 3.345426 2.051628 45 H 3.623217 3.890638 6.706699 2.570729 2.056936 46 H 4.224711 4.805286 5.410894 2.565153 5.211983 47 H 3.539172 4.577204 6.402253 3.902250 5.932043 48 H 4.648321 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802505 12.009840 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857514 0.000000 11 C 2.201574 1.318223 5.760062 11.721279 2.082555 12 C 2.439447 3.586973 3.289165 9.912106 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225022 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133420 10.287269 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186788 17 C 6.457471 8.095974 2.300788 7.744513 7.710889 18 C 5.734997 7.614982 1.376318 6.843998 7.039713 19 C 8.877292 11.092832 6.465356 1.159306 9.986806 20 C 6.213901 8.285746 2.455675 5.377982 7.509304 21 C 7.218143 9.248097 3.729225 4.819467 8.471414 22 C 7.961566 10.073539 4.867495 3.501174 9.170375 23 C 7.824789 10.033381 5.070903 2.586476 9.005092 24 C 6.909120 9.155122 4.228731 3.501991 8.105998 25 C 6.045670 8.245116 2.849338 4.821079 7.314080 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008866 4.540350 5.169765 11.529890 4.474943 28 C 4.973205 4.961103 6.512329 12.854691 5.132521 29 C 5.561725 5.071185 7.179929 13.913671 5.583692 30 C 5.291035 4.729133 6.659035 13.743795 5.410224 31 C 4.375674 4.264054 5.336796 12.506177 4.771145 32 H 2.094341 2.144582 6.878296 10.883369 1.077380 33 H 3.224491 2.146679 6.089710 12.471040 3.140215 34 H 3.489379 5.407938 1.967711 8.146243 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344534 8.953413 3.340411 7.705257 8.576541 37 H 7.610654 9.502769 4.075149 5.620154 8.844011 38 H 8.829003 10.891510 5.825490 3.482319 10.005521 39 H 7.090438 9.349061 4.862102 3.484375 8.221684 40 H 5.507910 7.693187 2.492084 5.632723 6.770259 41 H 3.959281 4.911733 4.922411 10.755421 4.542907 42 H 6.473399 5.757265 8.248441 14.921772 6.350111 43 H 6.046232 5.200228 7.413644 14.632963 6.069651 44 H 3.282811 3.900794 3.764368 10.636312 4.106706 45 H 2.614777 4.194881 2.694345 8.932817 3.811812 46 H 5.622783 7.071651 2.925238 9.532070 6.709869 47 H 6.653374 7.842078 3.442712 10.484590 7.719397 48 H 5.883875 6.795911 4.133240 11.228433 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499574 2.477745 17 C 7.055149 4.644135 4.772847 3.903955 4.683444 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730715 8.837632 8.883709 8.882136 9.192027 20 C 7.543900 5.242759 5.251221 4.913000 5.438433 21 C 8.528466 6.307839 6.508915 6.130993 6.725995 22 C 9.482941 7.379766 7.568372 7.321351 7.829940 23 C 9.563800 7.549679 7.587103 7.508782 7.869194 24 C 8.700039 6.689614 6.544529 6.558748 6.808078 25 C 7.654322 5.489401 5.290304 5.200560 5.507888 26 C 3.286691 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697015 2.633767 1.919647 2.483457 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920473 5.584592 5.822675 4.937015 5.689066 37 H 8.702489 6.484995 6.814038 6.306308 7.010537 38 H 10.308089 8.251577 8.534816 8.253748 8.806347 39 H 9.005072 7.135491 6.874225 7.026174 7.143422 40 H 7.113652 4.984577 4.556732 4.566846 4.735465 41 H 4.521898 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261829 6.736605 27 C 4.828744 7.189095 6.532475 10.539378 7.366113 28 C 6.072041 8.467763 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508715 12.903269 9.519752 30 C 5.828406 8.133704 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715332 32 H 7.056280 8.494485 7.725621 10.095585 8.029960 33 H 5.475624 7.186629 7.019940 11.443327 8.012813 34 H 2.475529 4.219769 3.209168 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557681 9.809165 44 H 3.045361 4.662977 4.600183 9.537694 5.744843 45 H 2.630119 3.928226 3.453824 7.855867 4.313805 46 H 2.745225 4.783692 4.141552 8.473349 5.015227 47 H 2.699288 4.527016 4.395814 9.380726 5.560386 48 H 3.427760 5.713923 5.375399 10.150857 6.475452 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678361 27 C 8.708345 9.621399 9.373715 8.144680 7.051946 28 C 10.085293 11.002950 10.737480 9.490129 8.418093 29 C 10.820784 11.835264 11.697761 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952173 9.515726 9.234414 8.341217 7.701084 33 H 8.978923 10.029573 10.217157 9.383632 8.255820 34 H 5.152260 6.030227 5.847308 4.707378 3.523097 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910544 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289024 9.090332 8.710371 7.424912 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255276 11.215605 9.954349 44 H 6.706751 7.877211 8.208361 7.448714 6.200817 45 H 5.307365 6.353993 6.568909 5.799409 4.633480 46 H 6.364355 7.339646 7.212886 6.060864 4.841190 47 H 6.750108 7.894856 8.043411 7.082281 5.781797 48 H 7.781494 8.868916 8.852962 7.736340 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269701 33 H 3.384831 4.294062 4.722402 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111975 37 H 8.324827 9.154269 10.513482 11.134167 10.469997 38 H 10.034892 10.648216 12.030643 12.830827 12.334613 39 H 8.106732 8.179952 9.477245 10.591417 10.541765 40 H 5.850901 6.104230 7.452411 8.450287 8.274844 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485751 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341158 8.022041 5.255947 5.199292 37 H 9.095780 9.397616 9.049942 5.699011 6.827651 38 H 10.983214 10.334248 10.833372 7.059768 8.936284 39 H 9.382293 8.349311 9.756983 4.968024 8.038922 40 H 7.071517 7.170743 7.728557 2.697878 5.585442 41 H 3.358203 5.068162 4.992419 3.153526 4.414106 42 H 3.376697 6.959490 5.209143 6.904069 5.946091 43 H 2.129267 6.949357 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353083 7.437943 6.386795 2.556854 3.053972 47 H 4.501037 8.581261 6.690943 3.842503 2.509436 48 H 3.199726 7.599713 5.770387 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845882 10.140871 7.356133 5.430050 42 H 10.993069 12.212225 13.901583 11.573622 9.471836 43 H 9.607850 11.095337 13.061152 11.490817 9.186485 44 H 5.523329 6.715909 8.683766 7.987726 5.781746 45 H 4.825227 5.497320 7.203559 6.323003 4.276873 46 H 5.801271 6.804490 8.360300 6.285701 3.968400 47 H 5.430121 6.938923 8.819483 7.495912 5.128493 48 H 6.718465 8.073492 9.858027 7.989867 5.623906 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817005 6.074850 4.767971 4.905319 48 H 3.316998 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769579095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371107056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004721 0.000001691 2 9 0.000002528 0.000003775 0.000001764 3 9 -0.000002079 -0.000001707 -0.000000921 4 8 -0.000000851 -0.000001073 -0.000000530 5 7 0.000004096 -0.000001064 0.000000286 6 7 0.000003888 -0.000003114 -0.000000517 7 7 0.000006331 -0.000002518 0.000000093 8 7 -0.000001258 0.000001010 0.000000160 9 7 -0.000003400 -0.000006641 -0.000002934 10 6 0.000005256 -0.000003986 -0.000000552 11 6 0.000005434 -0.000000705 0.000000621 12 6 0.000002665 0.000000515 0.000000603 13 6 0.000000266 0.000000692 0.000000325 14 6 -0.000000913 0.000002739 0.000000833 15 6 -0.000003323 0.000002967 0.000000527 16 6 -0.000000769 0.000002647 0.000000849 17 6 -0.000000357 0.000003254 0.000001091 18 6 -0.000001016 0.000001308 0.000000288 19 6 -0.000002857 -0.000005390 -0.000002266 20 6 -0.000001516 -0.000000398 -0.000000368 21 6 -0.000000965 -0.000000287 -0.000000279 22 6 -0.000001482 -0.000001874 -0.000000890 23 6 -0.000002488 -0.000003639 -0.000001735 24 6 -0.000003061 -0.000003746 -0.000001891 25 6 -0.000002600 -0.000002132 -0.000001184 26 6 0.000000305 0.000000829 0.000000369 27 6 -0.000000880 -0.000000528 -0.000000374 28 6 -0.000000912 -0.000000358 -0.000000246 29 6 0.000000199 0.000001166 0.000000452 30 6 0.000001363 0.000002600 0.000001084 31 6 0.000001315 0.000002449 0.000001085 32 1 0.000005584 -0.000005626 -0.000001122 33 1 0.000005811 0.000000840 0.000001212 34 1 -0.000001113 -0.000000995 -0.000000531 35 1 -0.000000048 0.000004104 0.000001445 36 1 -0.000000058 0.000003887 0.000001376 37 1 -0.000000071 0.000001011 0.000000348 38 1 -0.000000951 -0.000001834 -0.000000776 39 1 -0.000003892 -0.000005105 -0.000002438 40 1 -0.000003054 -0.000002217 -0.000001271 41 1 -0.000001802 -0.000001726 -0.000000906 42 1 0.000000134 0.000001265 0.000000474 43 1 0.000002264 0.000003802 0.000001718 44 1 0.000003427 0.000002000 0.000001259 45 1 0.000002601 0.000000015 0.000000424 46 1 -0.000004184 0.000001585 -0.000000099 47 1 -0.000004143 0.000004355 0.000000894 48 1 -0.000003444 0.000003129 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000019 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 2.32D-11 DEPred=-5.19D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.03767990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23637 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 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-0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.494761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102034 6.705063 2 9 0 -1.702562 11.028479 3.033283 3 9 0 2.318822 9.176360 -0.076746 4 8 0 1.178283 8.316390 4.488224 5 7 0 1.080220 11.285388 4.982136 6 7 0 2.363797 11.070257 5.335487 7 7 0 2.163368 13.021382 4.213839 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574664 4.013498 12.030616 10 6 0 2.969207 12.138464 4.854017 11 6 0 0.981880 12.445085 4.312217 12 6 0 0.046750 10.313270 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257057 8.317693 4.394703 15 6 0 -1.259700 7.087766 3.486259 16 6 0 -1.426515 7.894090 5.823187 17 6 0 -2.170229 7.374747 8.071362 18 6 0 -0.876682 7.028116 7.795299 19 6 0 2.819463 4.524381 11.314614 20 6 0 0.069475 6.386037 8.712874 21 6 0 -0.207155 6.275942 10.079600 22 6 0 0.688103 5.664673 10.935349 23 6 0 1.889302 5.153243 10.433621 24 6 0 2.179066 5.260916 9.070853 25 6 0 1.273970 5.871911 8.223266 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220309 9.175150 1.993046 28 6 0 1.315259 9.632005 0.691715 29 6 0 0.419267 10.535681 0.152278 30 6 0 -0.609691 11.000316 0.959600 31 6 0 -0.701803 10.541723 2.258284 32 1 0 4.029115 12.288346 4.975990 33 1 0 0.044327 12.819368 3.936198 34 1 0 0.998555 7.859062 5.327141 35 1 0 -2.084890 8.972561 4.124027 36 1 0 -2.727226 7.231631 8.980898 37 1 0 -1.123485 6.681948 10.483713 38 1 0 0.467927 5.586098 11.989913 39 1 0 3.106884 4.864920 8.684404 40 1 0 1.491740 5.950157 7.168687 41 1 0 1.938768 8.470455 2.379781 42 1 0 0.529065 10.867689 -0.869142 43 1 0 -1.335770 11.712392 0.596538 44 1 0 -0.907770 10.831030 5.207144 45 1 0 0.197780 9.919847 6.242131 46 1 0 -0.407933 6.452241 3.720848 47 1 0 -2.174138 6.514488 3.626849 48 1 0 -1.195196 7.385564 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381534 3.407038 5.619112 3.011397 0.000000 6 N 6.198026 4.673025 5.734208 3.115619 1.348595 7 N 7.487652 4.506749 5.763461 4.814835 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522052 9 N 9.328763 12.570245 13.221971 9.008063 10.429942 10 C 7.361462 5.135422 5.788738 4.236681 2.076638 11 C 6.298645 3.293731 5.633380 4.137109 1.342893 12 C 3.966406 2.905167 5.892344 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753244 3.991307 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949946 18 C 2.538531 6.273896 8.763292 4.101130 5.465135 19 C 8.172122 11.460036 12.314814 7.979498 9.425309 20 C 3.975686 7.546532 9.492254 4.775289 6.240485 21 C 4.688787 8.629799 10.860219 6.111166 7.261957 22 C 6.060152 9.845219 11.672936 6.988368 8.196763 23 C 6.749431 10.108654 11.262228 6.771911 8.244786 24 C 6.283863 9.207826 9.951321 5.598033 7.363377 25 C 4.971696 7.898472 8.994515 4.464882 6.312542 26 C 5.203103 2.364142 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343239 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603981 29 C 7.739054 3.611814 2.347022 4.929684 4.932185 30 C 6.831209 2.344210 3.602362 4.780324 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279876 6.181707 6.175735 4.913410 3.114795 33 H 6.212983 2.659729 5.877802 4.676260 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130225 10.549193 6.050935 6.849794 37 H 4.411149 8.645031 11.383974 6.626871 7.504353 38 H 6.753999 10.702885 12.724781 8.014638 9.053493 39 H 7.106638 9.646522 9.796290 5.765420 7.683524 40 H 4.914382 7.286597 7.974256 3.589178 5.780575 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763000 4.498326 2.586835 5.969253 5.892004 43 H 7.266504 2.557343 4.498979 5.744433 5.025218 44 H 3.697086 2.323004 6.408457 3.345426 2.051628 45 H 3.623240 3.890639 6.706698 2.570729 2.056936 46 H 4.224702 4.805285 5.410890 2.565151 5.211982 47 H 3.539152 4.577207 6.402255 3.902248 5.932043 48 H 4.648309 3.725418 4.679277 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685969 0.000000 9 N 9.802489 12.009819 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857496 0.000000 11 C 2.201574 1.318223 5.760055 11.721257 2.082555 12 C 2.439447 3.586974 3.289156 9.912090 3.467110 13 C 3.200923 4.418590 2.955136 9.963438 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133428 10.287285 6.727850 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457492 8.095990 2.300788 7.744513 7.710909 18 C 5.735004 7.614985 1.376318 6.843999 7.039720 19 C 8.877279 11.092813 6.465357 1.159305 9.986791 20 C 6.213902 8.285742 2.455675 5.377983 7.509304 21 C 7.218162 9.248108 3.729226 4.819467 8.471432 22 C 7.961579 10.073543 4.867496 3.501174 9.170387 23 C 7.824779 10.033365 5.070904 2.586476 9.005081 24 C 6.909090 9.155090 4.228731 3.501991 8.105967 25 C 6.045642 8.245088 2.849338 4.821079 7.314052 26 C 3.629057 4.166223 4.411392 11.314359 4.264325 27 C 4.008854 4.540351 5.169765 11.529894 4.474933 28 C 4.973191 4.961101 6.512330 12.854696 5.132508 29 C 5.561710 5.071180 7.179930 13.913674 5.583677 30 C 5.291022 4.729126 6.659034 13.743793 5.410210 31 C 4.375664 4.264049 5.336794 12.506174 4.771135 32 H 2.094341 2.144582 6.878293 10.883354 1.077380 33 H 3.224491 2.146679 6.089703 12.471016 3.140215 34 H 3.489374 5.407937 1.967712 8.146244 4.735040 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344561 8.953434 3.340411 7.705257 8.576567 37 H 7.610691 9.502797 4.075151 5.620154 8.844047 38 H 8.829026 10.891524 5.825492 3.482318 10.005544 39 H 7.090389 9.349013 4.862102 3.484376 8.221633 40 H 5.507861 7.693143 2.492084 5.632723 6.770211 41 H 3.959270 4.911736 4.922413 10.755429 4.542900 42 H 6.473384 5.757259 8.248442 14.921775 6.350095 43 H 6.046220 5.200220 7.413643 14.632959 6.069637 44 H 3.282812 3.900793 3.764358 10.636293 4.106706 45 H 2.614780 4.194881 2.694335 8.932797 3.811814 46 H 5.622777 7.071651 2.925251 9.532093 6.709864 47 H 6.653370 7.842078 3.442718 10.484606 7.719394 48 H 5.883871 6.795913 4.133248 11.228452 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055161 4.644147 4.772852 3.903954 4.683438 18 C 6.702959 4.263324 4.239469 3.656740 4.326440 19 C 10.730695 8.837617 8.883706 8.882139 9.192043 20 C 7.543894 5.242753 5.251221 4.913002 5.438441 21 C 8.528472 6.307844 6.508920 6.130995 6.725998 22 C 9.482941 7.379765 7.568376 7.321353 7.829947 23 C 9.563784 7.549665 7.587101 7.508784 7.869207 24 C 8.700009 6.689590 6.544520 6.558750 6.808096 25 C 7.654295 5.489378 5.290295 5.200562 5.507905 26 C 3.286695 2.527580 1.516864 2.516092 3.004561 27 C 4.015952 3.635034 2.525562 3.555352 3.568935 28 C 4.597020 4.770495 3.793368 4.696419 4.573078 29 C 4.611663 5.105911 4.334036 5.072248 5.081582 30 C 3.982524 4.384336 3.832071 4.406300 4.702612 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120717 6.636836 7.565507 33 H 1.077258 2.824838 3.698129 4.708387 5.895269 34 H 4.697016 2.633764 1.919647 2.483458 3.013877 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920489 5.584607 5.822681 4.937015 5.689058 37 H 8.702509 6.485012 6.814049 6.306310 7.010535 38 H 10.308097 8.251582 8.534823 8.253750 8.806351 39 H 9.005029 7.135458 6.874211 7.026176 7.143445 40 H 7.113612 4.984542 4.556716 4.566848 4.735489 41 H 4.521905 3.892938 2.721754 3.781077 3.655998 42 H 5.435044 6.152905 5.413376 6.115617 6.037964 43 H 4.440114 5.042626 4.676277 5.094726 5.453755 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686625 3.498718 2.163836 1.088398 48 H 5.817120 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072042 8.467765 7.876912 11.882611 8.742270 29 C 6.522586 8.911167 8.508716 12.903271 9.519754 30 C 5.828407 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494508 7.725631 10.095572 8.029963 33 H 5.475626 7.186637 7.019937 11.443304 8.012804 34 H 2.475531 4.219776 3.209172 7.091237 3.807385 35 H 2.117476 4.259313 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676576 4.580872 2.144142 41 H 4.849163 7.104825 6.271757 9.807057 6.924387 42 H 7.579832 9.970931 9.580761 13.925781 10.588270 43 H 6.473448 8.682424 8.600893 13.557677 9.809164 44 H 3.045361 4.662987 4.600181 9.537677 5.744834 45 H 2.630122 3.928243 3.453825 7.855848 4.313798 46 H 2.745226 4.783689 4.141559 8.473371 5.015240 47 H 2.699286 4.527003 4.395814 9.380741 5.560391 48 H 3.427759 5.713917 5.375401 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889278 6.678354 27 C 8.708353 9.621407 9.373718 8.144679 7.051944 28 C 10.085301 11.002958 10.737484 9.490128 8.418092 29 C 10.820790 11.835269 11.697762 10.510043 9.360668 30 C 10.278917 11.387226 11.410096 10.320383 9.088980 31 C 8.922699 10.050319 10.128459 9.088313 7.828910 32 H 8.952197 9.515743 9.234405 8.341185 7.701056 33 H 8.978923 10.029567 10.217138 9.383603 8.255794 34 H 5.152269 6.030234 5.847309 4.707372 3.523090 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235529 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090342 8.710378 7.424913 6.429674 42 H 11.895424 12.901266 12.738037 11.530911 10.401181 43 H 10.988959 12.147509 12.255273 11.215598 9.954343 44 H 6.706752 7.877207 8.208345 7.448689 6.200794 45 H 5.307371 6.353992 6.568892 5.799379 4.633451 46 H 6.364364 7.339659 7.212906 6.060889 4.841214 47 H 6.750105 7.894858 8.043424 7.082302 5.781817 48 H 7.781498 8.868924 8.852977 7.736360 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145808 5.725048 6.274634 6.269684 33 H 3.384843 4.294078 4.722418 4.435522 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235098 8.257746 9.529640 9.937892 9.111979 37 H 8.324838 9.154280 10.513493 11.134176 10.470005 38 H 10.034899 10.648226 12.030653 12.830835 12.334618 39 H 8.106721 8.179946 9.477241 10.591410 10.541755 40 H 5.850889 6.104222 7.452404 8.450280 8.274834 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124917 5.452023 46 H 3.360025 3.612576 4.717620 5.485748 5.324488 47 H 3.996332 4.612017 5.523570 5.913408 5.448336 48 H 2.664197 3.039437 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728718 0.000000 33 H 2.925710 4.152312 0.000000 34 H 4.416534 5.378305 5.239267 0.000000 35 H 2.802891 7.007235 4.400770 3.492133 0.000000 36 H 7.762254 9.341189 8.022051 5.255954 5.199291 37 H 9.095788 9.397659 9.049954 5.699025 6.827651 38 H 10.983219 10.334278 10.833372 7.059778 8.936284 39 H 9.382281 8.349257 9.756944 4.968013 8.038922 40 H 7.071505 7.170693 7.728523 2.697859 5.585442 41 H 3.358203 5.068150 4.992433 3.153527 4.414106 42 H 3.376697 6.959467 5.209157 6.904070 5.946092 43 H 2.129267 6.949339 3.779338 6.532674 4.528911 44 H 2.970168 5.152673 2.544658 3.532856 2.452073 45 H 4.131225 4.678892 3.707843 2.392756 3.254889 46 H 4.353081 7.437937 6.386801 2.556859 3.053972 47 H 4.501040 8.581257 6.690949 3.842506 2.509437 48 H 3.199727 7.599707 5.770397 3.655823 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265522 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845895 10.140884 7.356130 5.430043 42 H 10.993072 12.212234 13.901591 11.573617 9.471830 43 H 9.607854 11.095344 13.061156 11.490806 9.186475 44 H 5.523342 6.715921 8.683767 7.987693 5.781715 45 H 4.825247 5.497340 7.203565 6.322963 4.276831 46 H 5.801267 6.804493 8.360310 6.285731 3.968431 47 H 5.430105 6.938912 8.819481 7.495940 5.128523 48 H 6.718457 8.073491 9.858033 7.989892 5.623930 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767398 0.000000 46 H 3.373226 6.437558 6.188003 4.651097 4.329902 47 H 4.721968 6.817008 6.074854 4.767972 4.905320 48 H 3.317002 5.104609 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769443925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370971898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3403 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 0.000004709 0.000001675 2 9 0.000002608 0.000003730 0.000001708 3 9 -0.000002056 -0.000001709 -0.000000937 4 8 -0.000000915 -0.000000999 -0.000000461 5 7 0.000003856 -0.000001068 0.000000298 6 7 0.000003864 -0.000003191 -0.000000499 7 7 0.000006162 -0.000002604 0.000000117 8 7 -0.000001208 0.000000972 0.000000081 9 7 -0.000003338 -0.000006669 -0.000002928 10 6 0.000005374 -0.000003800 -0.000000604 11 6 0.000005606 -0.000000698 0.000000594 12 6 0.000002694 0.000000585 0.000000606 13 6 0.000000332 0.000000689 0.000000250 14 6 -0.000000917 0.000002777 0.000000896 15 6 -0.000003339 0.000002954 0.000000459 16 6 -0.000000980 0.000002730 0.000000729 17 6 -0.000000310 0.000003279 0.000001154 18 6 -0.000001090 0.000001269 0.000000402 19 6 -0.000002989 -0.000005343 -0.000002287 20 6 -0.000001528 -0.000000379 -0.000000383 21 6 -0.000000902 -0.000000299 -0.000000239 22 6 -0.000001470 -0.000001861 -0.000000862 23 6 -0.000002498 -0.000003635 -0.000001730 24 6 -0.000003069 -0.000003766 -0.000001900 25 6 -0.000002587 -0.000002144 -0.000001191 26 6 0.000000120 0.000000961 0.000000248 27 6 -0.000001022 -0.000000467 -0.000000196 28 6 -0.000000780 -0.000000394 -0.000000383 29 6 0.000000084 0.000001230 0.000000458 30 6 0.000001287 0.000002568 0.000001284 31 6 0.000001512 0.000002296 0.000001068 32 1 0.000005582 -0.000005639 -0.000001087 33 1 0.000005886 0.000000769 0.000001211 34 1 -0.000001100 -0.000001013 -0.000000529 35 1 0.000000002 0.000004052 0.000001462 36 1 -0.000000064 0.000003891 0.000001383 37 1 -0.000000068 0.000001037 0.000000356 38 1 -0.000000931 -0.000001815 -0.000000805 39 1 -0.000003893 -0.000005138 -0.000002444 40 1 -0.000003061 -0.000002240 -0.000001285 41 1 -0.000001777 -0.000001745 -0.000000905 42 1 0.000000151 0.000001264 0.000000438 43 1 0.000002273 0.000003795 0.000001696 44 1 0.000003479 0.000001947 0.000001289 45 1 0.000002616 0.000000041 0.000000416 46 1 -0.000004187 0.000001576 -0.000000084 47 1 -0.000004126 0.000004377 0.000000879 48 1 -0.000003437 0.000003121 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006669 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000046 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -6.59D-11 DEPred=-3.49D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.43022885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 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 0.000291 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.753689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902050 8.102100 6.705087 2 9 0 -1.702580 11.028453 3.033253 3 9 0 2.318856 9.176360 -0.076724 4 8 0 1.178293 8.316424 4.488250 5 7 0 1.080186 11.285418 4.982139 6 7 0 2.363755 11.070316 5.335537 7 7 0 2.163331 13.021411 4.213835 8 7 0 -0.479514 7.325985 6.511638 9 7 0 3.574648 4.013407 12.030572 10 6 0 2.969164 12.138521 4.854061 11 6 0 0.981850 12.445097 4.312188 12 6 0 0.046723 10.313292 5.239718 13 6 0 0.063704 9.133624 4.237824 14 6 0 -1.257048 8.317689 4.394704 15 6 0 -1.259665 7.087754 3.486272 16 6 0 -1.426509 7.894100 5.823192 17 6 0 -2.170202 7.374811 8.071387 18 6 0 -0.876670 7.028137 7.795307 19 6 0 2.819450 4.524310 11.314581 20 6 0 0.069481 6.386037 8.712874 21 6 0 -0.207115 6.275993 10.079610 22 6 0 0.688137 5.664701 10.935349 23 6 0 1.889295 5.153197 10.433599 24 6 0 2.179026 5.260819 9.070819 25 6 0 1.273937 5.871839 8.223243 26 6 0 0.190973 9.630619 2.810353 27 6 0 1.220327 9.175157 1.993060 28 6 0 1.315281 9.631998 0.691724 29 6 0 0.419278 10.535654 0.152270 30 6 0 -0.609694 11.000282 0.959579 31 6 0 -0.701808 10.541703 2.258267 32 1 0 4.029066 12.288423 4.976067 33 1 0 0.044303 12.819354 3.936127 34 1 0 0.998557 7.859085 5.327159 35 1 0 -2.084887 8.972544 4.124015 36 1 0 -2.727190 7.231720 8.980932 37 1 0 -1.123412 6.682057 10.483738 38 1 0 0.467988 5.586165 11.989921 39 1 0 3.106812 4.864766 8.684354 40 1 0 1.491678 5.950046 7.168656 41 1 0 1.938793 8.470477 2.379809 42 1 0 0.529078 10.867651 -0.869153 43 1 0 -1.335781 11.712342 0.596503 44 1 0 -0.907804 10.831040 5.207122 45 1 0 0.197744 9.919879 6.242131 46 1 0 -0.407900 6.452236 3.720884 47 1 0 -2.174103 6.514472 3.626849 48 1 0 -1.195142 7.385543 2.441272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846095 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648602 4.215631 4.783237 0.000000 5 N 5.381475 3.407048 5.619121 3.011391 0.000000 6 N 6.197958 4.673044 5.734252 3.115628 1.348594 7 N 7.487594 4.506764 5.763463 4.814822 2.185673 8 N 2.551168 5.225258 7.393326 2.797033 4.522072 9 N 9.328763 12.570273 13.221941 9.008058 10.429999 10 C 7.361396 5.135444 5.788777 4.236681 2.076638 11 C 6.298593 3.293739 5.633362 4.137092 1.342893 12 C 3.966352 2.905168 5.892347 2.415085 1.442020 13 C 3.993385 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789479 2.437136 3.822977 15 C 3.753278 3.991304 5.464707 2.908131 5.033180 16 C 1.731539 4.205252 7.104995 2.957265 4.300224 17 C 1.712111 6.241039 9.475702 4.993789 5.949901 18 C 2.538530 6.273899 8.763282 4.101119 5.465129 19 C 8.172121 11.460062 12.314787 7.979494 9.425361 20 C 3.975685 7.546543 9.492239 4.775280 6.240499 21 C 4.688789 8.629799 10.860192 6.111139 7.261934 22 C 6.060154 9.845226 11.672906 6.988345 8.196759 23 C 6.749431 10.108675 11.262204 6.771906 8.244829 24 C 6.283860 9.207859 9.951309 5.598047 7.363460 25 C 4.971693 7.898501 8.994507 4.464899 6.312617 26 C 5.203088 2.364142 3.615169 2.348882 2.871536 27 C 6.352058 3.613875 2.343240 2.639159 3.661616 28 C 7.502467 4.066980 1.343607 4.020337 4.603991 29 C 7.739045 3.611813 2.347022 4.929686 4.932198 30 C 6.831195 2.344210 3.602362 4.780325 4.372412 31 C 5.528738 1.356124 4.054720 3.668715 3.338876 32 H 8.279806 6.181732 6.175795 4.913415 3.114795 33 H 6.212940 2.659719 5.877752 4.676233 2.126066 34 H 4.143969 4.754265 5.716673 0.972231 3.444627 35 H 2.843829 2.358534 6.089392 3.348358 4.012910 36 H 2.442868 7.130209 10.549186 6.050915 6.849739 37 H 4.411153 8.645017 11.383941 6.626830 7.504290 38 H 6.754003 10.702886 12.724745 8.014607 9.053468 39 H 7.106634 9.646566 9.796285 5.765451 7.683643 40 H 4.914375 7.286636 7.974262 3.589224 5.780690 41 H 6.502115 4.497758 2.584041 2.246690 3.928514 42 H 8.762992 4.498326 2.586835 5.969255 5.892018 43 H 7.266489 2.557342 4.498978 5.744434 5.025233 44 H 3.697031 2.323004 6.408457 3.345425 2.051629 45 H 3.623172 3.890638 6.706703 2.570728 2.056934 46 H 4.224726 4.805288 5.410903 2.565161 5.211987 47 H 3.539212 4.577195 6.402248 3.902255 5.932043 48 H 4.648344 3.725417 4.679264 3.269533 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846380 6.685986 0.000000 9 N 9.802537 12.009885 7.607104 0.000000 10 C 1.318864 1.356005 6.148288 10.857550 0.000000 11 C 2.201574 1.318222 5.760076 11.721325 2.082555 12 C 2.439447 3.586973 3.289181 9.912140 3.467110 13 C 3.200935 4.418586 2.955144 9.963447 4.225027 14 C 4.644602 5.818652 2.463624 10.008926 5.715823 15 C 5.692956 6.888726 3.133405 10.287238 6.727859 16 C 4.969130 6.462686 1.301350 8.865828 6.186782 17 C 6.457430 8.095945 2.300788 7.744513 7.710850 18 C 5.734983 7.614977 1.376318 6.843998 7.039701 19 C 8.877321 11.092872 6.465354 1.159306 9.986838 20 C 6.213901 8.285755 2.455674 5.377982 7.509305 21 C 7.218112 9.248081 3.729223 4.819468 8.471384 22 C 7.961549 10.073536 4.867493 3.501175 9.170359 23 C 7.824810 10.033412 5.070901 2.586476 9.005116 24 C 6.909176 9.155181 4.228730 3.501990 8.106056 25 C 6.045719 8.245166 2.849337 4.821078 7.314129 26 C 3.629086 4.166226 4.411395 11.314362 4.264348 27 C 4.008890 4.540349 5.169762 11.529881 4.474962 28 C 4.973234 4.961107 6.512326 12.854680 5.132547 29 C 5.561754 5.071195 7.179927 13.913667 5.583721 30 C 5.291059 4.729145 6.659036 13.743800 5.410250 31 C 4.375694 4.264062 5.336799 12.506185 4.771165 32 H 2.094341 2.144582 6.878303 10.883402 1.077380 33 H 3.224490 2.146679 6.089724 12.471090 3.140215 34 H 3.489389 5.407939 1.967709 8.146241 4.735049 35 H 5.065456 5.869306 3.314985 10.914991 6.008312 36 H 7.344484 8.953375 3.340411 7.705259 8.576491 37 H 7.610593 9.502725 4.075147 5.620156 8.843949 38 H 8.828968 10.891492 5.825489 3.482320 10.005486 39 H 7.090526 9.349147 4.862101 3.484373 8.221776 40 H 5.507995 7.693263 2.492083 5.632723 6.770342 41 H 3.959303 4.911728 4.922406 10.755405 4.542921 42 H 6.473430 5.757277 8.248438 14.921765 6.350143 43 H 6.046255 5.200245 7.413646 14.632972 6.069677 44 H 3.282809 3.900797 3.764386 10.636351 4.106706 45 H 2.614770 4.194880 2.694364 8.932858 3.811808 46 H 5.622796 7.071654 2.925214 9.532025 6.709880 47 H 6.653381 7.842075 3.442701 10.484561 7.719402 48 H 5.883882 6.795906 4.133225 11.228396 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865803 3.896834 2.549847 1.529051 0.000000 16 C 5.366088 2.891945 2.504106 1.499574 2.477746 17 C 7.055127 4.644113 4.772836 3.903955 4.683456 18 C 6.702959 4.263324 4.239464 3.656737 4.326432 19 C 10.730757 8.837663 8.883715 8.882131 9.191999 20 C 7.543915 5.242772 5.251222 4.912998 5.438419 21 C 8.528461 6.307835 6.508906 6.130990 6.725989 22 C 9.482947 7.379771 7.568367 7.321347 7.829927 23 C 9.563835 7.549706 7.587108 7.508777 7.869168 24 C 8.700095 6.689659 6.544543 6.558743 6.808043 25 C 7.654371 5.489443 5.290319 5.200556 5.507856 26 C 3.286683 2.527581 1.516864 2.516092 3.004559 27 C 4.015935 3.635036 2.525563 3.555352 3.568934 28 C 4.597006 4.770498 3.793369 4.696418 4.573076 29 C 4.611656 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384339 3.832071 4.406297 4.702607 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120728 6.636844 7.565522 33 H 1.077257 2.824836 3.698108 4.708375 5.895247 34 H 4.697015 2.633774 1.919648 2.483453 3.013865 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920444 5.584565 5.822662 4.937016 5.689081 37 H 8.702459 6.484970 6.814020 6.306305 7.010541 38 H 10.308084 8.251572 8.534806 8.253744 8.806339 39 H 9.005150 7.135552 6.874248 7.026169 7.143378 40 H 7.113721 4.984638 4.556759 4.566841 4.735422 41 H 4.521884 3.892939 2.721754 3.781077 3.655998 42 H 5.435038 6.152909 5.413376 6.115615 6.037959 43 H 4.440119 5.042629 4.676277 5.094723 5.453749 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845421 4.211856 46 H 6.180245 4.173882 2.771187 2.157545 1.088315 47 H 6.752928 4.686624 3.498718 2.163835 1.088398 48 H 5.817105 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427171 2.791507 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192116 5.723857 10.261831 6.736603 27 C 4.828743 7.189088 6.532469 10.539370 7.366107 28 C 6.072040 8.467757 7.876905 11.882596 8.742261 29 C 6.522583 8.911158 8.508711 12.903266 9.519748 30 C 5.828403 8.133698 7.910523 12.685555 9.047989 31 C 4.499298 6.780689 6.560071 11.429134 7.715335 32 H 7.056273 8.494440 7.725604 10.095612 8.029956 33 H 5.475622 7.186617 7.019946 11.443373 8.012834 34 H 2.475524 4.219756 3.209159 7.091234 3.807376 35 H 2.117476 4.259316 4.326533 9.774638 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825101 2.719396 2.721822 4.570813 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667692 3.397125 40 H 3.755720 4.031656 2.676574 4.580873 2.144141 41 H 4.849161 7.104815 6.271746 9.807036 6.924372 42 H 7.579829 9.970923 9.580755 13.925773 10.588264 43 H 6.473445 8.682415 8.600891 13.557690 9.809167 44 H 3.045360 4.662959 4.600189 9.537731 5.744861 45 H 2.630112 3.928196 3.453823 7.855906 4.313822 46 H 2.745220 4.783695 4.141537 8.473307 5.015201 47 H 2.699294 4.527042 4.395818 9.380700 5.560378 48 H 3.427760 5.713934 5.375393 10.150823 6.475436 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015865 9.054901 9.002527 7.889293 6.678370 27 C 8.708331 9.621385 9.373707 8.144681 7.051948 28 C 10.085280 11.002936 10.737471 9.490127 8.418093 29 C 10.820774 11.835254 11.697757 10.510048 9.360674 30 C 10.278908 11.387220 11.410101 10.320398 9.088994 31 C 8.922691 10.050315 10.128468 9.088334 7.828930 32 H 8.952134 9.515699 9.234432 8.341274 7.701133 33 H 8.978929 10.029590 10.217196 9.383685 8.255866 34 H 5.152244 6.030214 5.847305 4.707387 3.523108 35 H 6.801950 8.063855 8.378089 7.511906 6.140012 36 H 2.910548 4.235535 5.267109 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289006 9.090313 8.710358 7.424907 6.429672 42 H 11.895408 12.901250 12.738029 11.530913 10.401184 43 H 10.988954 12.147508 12.255283 11.215617 9.954360 44 H 6.706755 7.877224 8.208393 7.448760 6.200859 45 H 5.307359 6.354000 6.568943 5.799465 4.633533 46 H 6.364336 7.339620 7.212846 6.060815 4.841144 47 H 6.750113 7.894852 8.043389 7.082244 5.781763 48 H 7.781485 8.868899 8.852932 7.736301 6.466749 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146377 5.145850 5.725104 6.274694 6.269735 33 H 3.384806 4.294032 4.722369 4.435478 3.549165 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948627 4.037520 36 H 7.235084 8.257735 9.529631 9.937882 9.111967 37 H 8.324811 9.154249 10.513464 11.134151 10.469985 38 H 10.034880 10.648198 12.030625 12.830814 12.334606 39 H 8.106748 8.179958 9.477248 10.591424 10.541780 40 H 5.850920 6.104242 7.452418 8.450296 8.274859 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360034 3.612588 4.717631 5.485756 5.324495 47 H 3.996326 4.612013 5.523561 5.913394 5.448321 48 H 2.664189 3.039425 3.796012 4.215339 3.950253 31 32 33 34 35 31 C 0.000000 32 H 5.728755 0.000000 33 H 2.925678 4.152312 0.000000 34 H 4.416534 5.378316 5.239259 0.000000 35 H 2.802888 7.007244 4.400761 3.492130 0.000000 36 H 7.762240 9.341102 8.022024 5.255933 5.199294 37 H 9.095768 9.397543 9.049927 5.698987 6.827653 38 H 10.983209 10.334200 10.833380 7.059750 8.936287 39 H 9.382313 8.349409 9.757053 4.968043 8.038922 40 H 7.071535 7.170830 7.728618 2.697909 5.585441 41 H 3.358203 5.068186 4.992389 3.153525 4.414105 42 H 3.376697 6.959534 5.209114 6.904069 5.946089 43 H 2.129267 6.949391 3.779312 6.532674 4.528907 44 H 2.970167 5.152672 2.544667 3.532865 2.452071 45 H 4.131226 4.678883 3.707850 2.392770 3.254883 46 H 4.353087 7.437958 6.386784 2.556847 3.053973 47 H 4.501029 8.581270 6.690928 3.842500 2.509432 48 H 3.199721 7.599721 5.770365 3.655804 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265538 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302858 4.943190 4.290755 0.000000 40 H 4.767168 4.285360 4.942161 2.466542 0.000000 41 H 8.178065 8.845859 10.140847 7.356134 5.430059 42 H 10.993064 12.212210 13.901569 11.573627 9.471843 43 H 9.607843 11.095327 13.061149 11.490834 9.186500 44 H 5.523306 6.715893 8.683771 7.987785 5.781802 45 H 4.825191 5.497288 7.203555 6.323077 4.276949 46 H 5.801277 6.804482 8.360278 6.285643 3.968340 47 H 5.430152 6.938945 8.819488 7.495862 5.128442 48 H 6.718480 8.073493 9.858015 7.989819 5.623861 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373240 6.437566 6.188007 4.651100 4.329901 47 H 4.721968 6.816993 6.074837 4.767969 4.905319 48 H 3.316989 5.104599 4.705757 4.427633 4.775931 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703995 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769494657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371022586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000025 0.000023 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2369 627. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 0.000004754 0.000001709 2 9 0.000002487 0.000003827 0.000001780 3 9 -0.000001934 -0.000001777 -0.000001038 4 8 -0.000000727 -0.000001269 -0.000000640 5 7 0.000004241 -0.000000809 0.000000069 6 7 0.000003952 -0.000003061 -0.000000373 7 7 0.000006588 -0.000002464 0.000000097 8 7 -0.000001468 0.000001113 0.000000196 9 7 -0.000003548 -0.000006590 -0.000002955 10 6 0.000005155 -0.000004089 -0.000000570 11 6 0.000005191 -0.000000897 0.000000683 12 6 0.000002625 0.000000234 0.000000591 13 6 0.000000049 0.000000900 0.000000264 14 6 -0.000000894 0.000002662 0.000000736 15 6 -0.000003325 0.000003028 0.000000725 16 6 -0.000000369 0.000002471 0.000000965 17 6 -0.000000442 0.000003195 0.000000952 18 6 -0.000000923 0.000001345 0.000000269 19 6 -0.000002574 -0.000005467 -0.000002245 20 6 -0.000001490 -0.000000426 -0.000000365 21 6 -0.000000987 -0.000000294 -0.000000352 22 6 -0.000001421 -0.000001923 -0.000000963 23 6 -0.000002643 -0.000003570 -0.000001712 24 6 -0.000003042 -0.000003753 -0.000001843 25 6 -0.000002673 -0.000002121 -0.000001155 26 6 0.000000492 0.000000808 0.000000545 27 6 -0.000000766 -0.000000623 -0.000000466 28 6 -0.000001280 -0.000000243 0.000000061 29 6 0.000000387 0.000001149 0.000000358 30 6 0.000001439 0.000002591 0.000000975 31 6 0.000001121 0.000002528 0.000001125 32 1 0.000005591 -0.000005601 -0.000001174 33 1 0.000005773 0.000000962 0.000001291 34 1 -0.000001101 -0.000000980 -0.000000546 35 1 -0.000000122 0.000004144 0.000001449 36 1 -0.000000019 0.000003892 0.000001375 37 1 -0.000000084 0.000001015 0.000000354 38 1 -0.000000951 -0.000001839 -0.000000760 39 1 -0.000003887 -0.000005081 -0.000002426 40 1 -0.000003031 -0.000002199 -0.000001267 41 1 -0.000001788 -0.000001706 -0.000000916 42 1 0.000000112 0.000001260 0.000000524 43 1 0.000002243 0.000003808 0.000001737 44 1 0.000003404 0.000002120 0.000001190 45 1 0.000002578 -0.000000029 0.000000436 46 1 -0.000004175 0.000001597 -0.000000155 47 1 -0.000004160 0.000004290 0.000000929 48 1 -0.000003458 0.000003116 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006590 RMS 0.000002404 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 0.000000081 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 4.05D-11 DEPred=-2.75D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.27962110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38167 0.61833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 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0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.395012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102058 6.705071 2 9 0 -1.702569 11.028469 3.033272 3 9 0 2.318835 9.176362 -0.076738 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080207 11.285398 4.982138 6 7 0 2.363781 11.070278 5.335506 7 7 0 2.163353 13.021393 4.213839 8 7 0 -0.479515 7.325989 6.511639 9 7 0 3.574658 4.013466 12.030601 10 6 0 2.969191 12.138485 4.854034 11 6 0 0.981868 12.445089 4.312208 12 6 0 0.046740 10.313277 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317690 4.394703 15 6 0 -1.259686 7.087761 3.486263 16 6 0 -1.426513 7.894092 5.823188 17 6 0 -2.170219 7.374770 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524356 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207138 6.275965 10.079604 22 6 0 0.688118 5.664688 10.935350 23 6 0 1.889299 5.153226 10.433613 24 6 0 2.179050 5.260876 9.070840 25 6 0 1.273956 5.871880 8.223256 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220316 9.175153 1.993051 28 6 0 1.315268 9.632004 0.691718 29 6 0 0.419272 10.535673 0.152276 30 6 0 -0.609692 11.000304 0.959593 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029096 12.288375 4.976019 33 1 0 0.044317 12.819363 3.936174 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972553 4.124021 36 1 0 -2.727213 7.231665 8.980910 37 1 0 -1.123454 6.681995 10.483723 38 1 0 0.467953 5.586131 11.989917 39 1 0 3.106854 4.864857 8.684384 40 1 0 1.491714 5.950109 7.168674 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529071 10.867677 -0.869146 43 1 0 -1.335774 11.712375 0.596526 44 1 0 -0.907783 10.831032 5.207136 45 1 0 0.197767 9.919857 6.242131 46 1 0 -0.407920 6.452239 3.720860 47 1 0 -2.174124 6.514480 3.626849 48 1 0 -1.195176 7.385555 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783236 0.000000 5 N 5.381511 3.407041 5.619115 3.011395 0.000000 6 N 6.198000 4.673032 5.734223 3.115623 1.348595 7 N 7.487629 4.506755 5.763461 4.814831 2.185673 8 N 2.551168 5.225251 7.393331 2.797033 4.522059 9 N 9.328763 12.570255 13.221960 9.008061 10.429962 10 C 7.361437 5.135430 5.788751 4.236681 2.076638 11 C 6.298624 3.293734 5.633374 4.137103 1.342893 12 C 3.966385 2.905167 5.892345 2.415087 1.442020 13 C 3.993399 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753257 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300229 17 C 1.712111 6.241045 9.475707 4.993800 5.949928 18 C 2.538531 6.273896 8.763288 4.101126 5.465132 19 C 8.172122 11.460045 12.314805 7.979497 9.425327 20 C 3.975685 7.546535 9.492249 4.775286 6.240489 21 C 4.688788 8.629797 10.860208 6.111155 7.261945 22 C 6.060153 9.845220 11.672924 6.988359 8.196758 23 C 6.749431 10.108661 11.262220 6.771909 8.244801 24 C 6.283862 9.207839 9.951319 5.598039 7.363409 25 C 4.971695 7.898484 8.994514 4.464889 6.312572 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932189 30 C 6.831203 2.344210 3.602363 4.780324 4.372403 31 C 5.528748 1.356124 4.054720 3.668715 3.338869 32 H 8.279849 6.181716 6.175756 4.913412 3.114795 33 H 6.212966 2.659726 5.877785 4.676251 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130218 10.549191 6.050927 6.849772 37 H 4.411150 8.645023 11.383960 6.626854 7.504324 38 H 6.754000 10.702883 12.724767 8.014625 9.053478 39 H 7.106637 9.646540 9.796291 5.765433 7.683572 40 H 4.914379 7.286613 7.974261 3.589198 5.780622 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266498 2.557342 4.498979 5.744434 5.025223 44 H 3.697064 2.323004 6.408457 3.345426 2.051628 45 H 3.623214 3.890638 6.706699 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211983 47 H 3.539175 4.577204 6.402254 3.902250 5.932043 48 H 4.648322 3.725418 4.679274 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857515 0.000000 11 C 2.201574 1.318223 5.760062 11.721281 2.082555 12 C 2.439447 3.586973 3.289165 9.912107 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287268 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186787 17 C 6.457468 8.095972 2.300788 7.744513 7.710886 18 C 5.734996 7.614981 1.376318 6.843998 7.039712 19 C 8.877293 11.092833 6.465356 1.159305 9.986807 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218139 9.248094 3.729225 4.819468 8.471410 22 C 7.961564 10.073536 4.867495 3.501175 9.170373 23 C 7.824789 10.033381 5.070903 2.586476 9.005093 24 C 6.909124 9.155125 4.228731 3.501991 8.106002 25 C 6.045673 8.245119 2.849338 4.821079 7.314083 26 C 3.629067 4.166225 4.411393 11.314360 4.264334 27 C 4.008867 4.540350 5.169765 11.529890 4.474944 28 C 4.973206 4.961103 6.512328 12.854691 5.132522 29 C 5.561726 5.071185 7.179929 13.913671 5.583692 30 C 5.291035 4.729133 6.659035 13.743795 5.410224 31 C 4.375675 4.264054 5.336796 12.506178 4.771146 32 H 2.094341 2.144582 6.878297 10.883371 1.077380 33 H 3.224491 2.146679 6.089710 12.471042 3.140215 34 H 3.489380 5.407938 1.967711 8.146243 4.735043 35 H 5.065452 5.869305 3.314983 10.914990 6.008308 36 H 7.344531 8.953410 3.340411 7.705257 8.576538 37 H 7.610649 9.502763 4.075149 5.620155 8.844005 38 H 8.828999 10.891506 5.825490 3.482319 10.005517 39 H 7.090444 9.349067 4.862102 3.484375 8.221691 40 H 5.507916 7.693193 2.492084 5.632723 6.770266 41 H 3.959282 4.911733 4.922411 10.755420 4.542907 42 H 6.473400 5.757266 8.248441 14.921772 6.350112 43 H 6.046232 5.200229 7.413644 14.632963 6.069651 44 H 3.282811 3.900795 3.764368 10.636313 4.106706 45 H 2.614776 4.194881 2.694345 8.932818 3.811812 46 H 5.622783 7.071652 2.925237 9.532069 6.709869 47 H 6.653374 7.842078 3.442711 10.484589 7.719397 48 H 5.883876 6.795911 4.133239 11.228432 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772846 3.903955 4.683445 18 C 6.702958 4.263323 4.239467 3.656739 4.326437 19 C 10.730717 8.837633 8.883709 8.882136 9.192026 20 C 7.543900 5.242759 5.251221 4.913000 5.438432 21 C 8.528464 6.307837 6.508914 6.130993 6.725995 22 C 9.482939 7.379765 7.568371 7.321351 7.829940 23 C 9.563801 7.549679 7.587103 7.508782 7.869193 24 C 8.700042 6.689616 6.544530 6.558748 6.808076 25 C 7.654325 5.489403 5.290305 5.200560 5.507886 26 C 3.286691 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568936 28 C 4.597015 4.770496 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081582 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919647 2.483456 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920471 5.584590 5.822674 4.937015 5.689067 37 H 8.702484 6.484991 6.814036 6.306307 7.010538 38 H 10.308086 8.251574 8.534815 8.253748 8.806348 39 H 9.005077 7.135495 6.874227 7.026174 7.143419 40 H 7.113657 4.984581 4.556735 4.566846 4.735462 41 H 4.521898 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037964 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189095 6.532475 10.539378 7.366113 28 C 6.072041 8.467762 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508714 12.903269 9.519752 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429126 7.715332 32 H 7.056280 8.494482 7.725620 10.095586 8.029960 33 H 5.475624 7.186628 7.019939 11.443328 8.012813 34 H 2.475528 4.219769 3.209168 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104822 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473447 8.682420 8.600892 13.557682 9.809165 44 H 3.045360 4.662975 4.600182 9.537695 5.744843 45 H 2.630118 3.928224 3.453823 7.855868 4.313805 46 H 2.745225 4.783692 4.141551 8.473348 5.015226 47 H 2.699288 4.527018 4.395815 9.380725 5.560386 48 H 3.427760 5.713924 5.375398 10.150856 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889285 6.678361 27 C 8.708344 9.621398 9.373714 8.144681 7.051947 28 C 10.085292 11.002949 10.737480 9.490129 8.418094 29 C 10.820783 11.835263 11.697760 10.510046 9.360672 30 C 10.278912 11.387222 11.410098 10.320389 9.088986 31 C 8.922694 10.050316 10.128462 9.088321 7.828919 32 H 8.952169 9.515723 9.234414 8.341220 7.701087 33 H 8.978921 10.029572 10.217158 9.383634 8.255823 34 H 5.152259 6.030226 5.847308 4.707378 3.523098 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710371 7.424912 6.429675 42 H 11.895417 12.901259 12.738034 11.530913 10.401183 43 H 10.988956 12.147507 12.255276 11.215606 9.954350 44 H 6.706749 7.877210 8.208362 7.448716 6.200819 45 H 5.307363 6.353992 6.568910 5.799412 4.633483 46 H 6.364355 7.339645 7.212884 6.060861 4.841188 47 H 6.750109 7.894856 8.043410 7.082279 5.781795 48 H 7.781494 8.868916 8.852961 7.736338 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145823 5.725068 6.274655 6.269702 33 H 3.384830 4.294062 4.722401 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257742 9.529637 9.937888 9.111974 37 H 8.324825 9.154267 10.513480 11.134165 10.469995 38 H 10.034890 10.648214 12.030641 12.830826 12.334612 39 H 8.106733 8.179953 9.477246 10.591418 10.541766 40 H 5.850903 6.104232 7.452412 8.450289 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485752 5.324491 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762248 9.341155 8.022039 5.255946 5.199292 37 H 9.095778 9.397610 9.049937 5.699009 6.827650 38 H 10.983213 10.334243 10.833369 7.059766 8.936284 39 H 9.382295 8.349319 9.756988 4.968026 8.038922 40 H 7.071519 7.170750 7.728562 2.697881 5.585442 41 H 3.358203 5.068163 4.992418 3.153526 4.414106 42 H 3.376697 6.959491 5.209142 6.904069 5.946091 43 H 2.129267 6.949358 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353083 7.437944 6.386795 2.556854 3.053972 47 H 4.501037 8.581262 6.690943 3.842503 2.509436 48 H 3.199726 7.599713 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845880 10.140869 7.356134 5.430052 42 H 10.993069 12.212223 13.901581 11.573623 9.471838 43 H 9.607849 11.095335 13.061151 11.490818 9.186486 44 H 5.523327 6.715906 8.683764 7.987729 5.781750 45 H 4.825225 5.497315 7.203557 6.323007 4.276878 46 H 5.801272 6.804491 8.360299 6.285697 3.968396 47 H 5.430122 6.938925 8.819485 7.495909 5.128490 48 H 6.718466 8.073492 9.858027 7.989865 5.623903 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721969 6.817005 6.074850 4.767971 4.905319 48 H 3.316998 5.104607 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769695762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371223721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000019 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3448 3300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004747 0.000001682 2 9 0.000002545 0.000003766 0.000001753 3 9 -0.000002052 -0.000001719 -0.000000934 4 8 -0.000000851 -0.000001096 -0.000000532 5 7 0.000003988 -0.000001011 0.000000219 6 7 0.000003942 -0.000003130 -0.000000438 7 7 0.000006267 -0.000002536 0.000000076 8 7 -0.000001307 0.000000967 0.000000234 9 7 -0.000003345 -0.000006695 -0.000002886 10 6 0.000005292 -0.000003965 -0.000000564 11 6 0.000005454 -0.000000699 0.000000614 12 6 0.000002610 0.000000480 0.000000606 13 6 0.000000286 0.000000779 0.000000326 14 6 -0.000000910 0.000002715 0.000000802 15 6 -0.000003308 0.000002949 0.000000516 16 6 -0.000000743 0.000002655 0.000000837 17 6 -0.000000248 0.000003225 0.000001103 18 6 -0.000001026 0.000001317 0.000000285 19 6 -0.000003018 -0.000005266 -0.000002423 20 6 -0.000001530 -0.000000376 -0.000000431 21 6 -0.000000902 -0.000000306 -0.000000272 22 6 -0.000001377 -0.000001915 -0.000000894 23 6 -0.000002512 -0.000003640 -0.000001667 24 6 -0.000003078 -0.000003767 -0.000001827 25 6 -0.000002632 -0.000002135 -0.000001155 26 6 0.000000215 0.000000899 0.000000359 27 6 -0.000000904 -0.000000517 -0.000000336 28 6 -0.000000953 -0.000000307 -0.000000297 29 6 0.000000188 0.000001165 0.000000469 30 6 0.000001382 0.000002559 0.000001135 31 6 0.000001392 0.000002393 0.000001064 32 1 0.000005592 -0.000005625 -0.000001115 33 1 0.000005859 0.000000813 0.000001226 34 1 -0.000001105 -0.000000996 -0.000000529 35 1 -0.000000055 0.000004105 0.000001453 36 1 -0.000000063 0.000003895 0.000001370 37 1 -0.000000086 0.000001031 0.000000358 38 1 -0.000000941 -0.000001818 -0.000000820 39 1 -0.000003904 -0.000005115 -0.000002441 40 1 -0.000003053 -0.000002229 -0.000001269 41 1 -0.000001777 -0.000001742 -0.000000898 42 1 0.000000132 0.000001258 0.000000487 43 1 0.000002258 0.000003801 0.000001712 44 1 0.000003475 0.000001986 0.000001261 45 1 0.000002606 0.000000025 0.000000413 46 1 -0.000004197 0.000001594 -0.000000101 47 1 -0.000004149 0.000004352 0.000000897 48 1 -0.000003446 0.000003129 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.36D-11 DEPred=-4.40D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.90973170D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84247 0.15753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 -0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 -0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 0.00000 -0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 -0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14722 0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 0.00000 -0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.521396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102064 6.705074 2 9 0 -1.702571 11.028466 3.033269 3 9 0 2.318838 9.176363 -0.076735 4 8 0 1.178288 8.316406 4.488236 5 7 0 1.080204 11.285402 4.982138 6 7 0 2.363776 11.070285 5.335512 7 7 0 2.163350 13.021396 4.213838 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574655 4.013455 12.030596 10 6 0 2.969186 12.138491 4.854039 11 6 0 0.981865 12.445090 4.312204 12 6 0 0.046737 10.313280 5.239720 13 6 0 0.063704 9.133617 4.237821 14 6 0 -1.257052 8.317690 4.394703 15 6 0 -1.259682 7.087760 3.486265 16 6 0 -1.426512 7.894094 5.823189 17 6 0 -2.170217 7.374776 8.071373 18 6 0 -0.876676 7.028126 7.795302 19 6 0 2.819456 4.524348 11.314599 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207134 6.275970 10.079605 22 6 0 0.688121 5.664691 10.935350 23 6 0 1.889298 5.153221 10.433611 24 6 0 2.179045 5.260866 9.070836 25 6 0 1.273953 5.871873 8.223254 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220317 9.175155 1.993052 28 6 0 1.315270 9.632003 0.691719 29 6 0 0.419272 10.535670 0.152275 30 6 0 -0.609693 11.000300 0.959590 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029091 12.288382 4.976028 33 1 0 0.044315 12.819362 3.936165 34 1 0 0.998556 7.859073 5.327149 35 1 0 -2.084889 8.972551 4.124021 36 1 0 -2.727209 7.231672 8.980913 37 1 0 -1.123447 6.682007 10.483725 38 1 0 0.467959 5.586138 11.989918 39 1 0 3.106847 4.864840 8.684380 40 1 0 1.491708 5.950097 7.168671 41 1 0 1.938781 8.470467 2.379794 42 1 0 0.529071 10.867673 -0.869147 43 1 0 -1.335776 11.712369 0.596521 44 1 0 -0.907787 10.831034 5.207133 45 1 0 0.197762 9.919862 6.242131 46 1 0 -0.407915 6.452240 3.720863 47 1 0 -2.174119 6.514478 3.626851 48 1 0 -1.195172 7.385553 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381506 3.407043 5.619116 3.011394 0.000000 6 N 6.197993 4.673035 5.734229 3.115623 1.348595 7 N 7.487624 4.506757 5.763461 4.814828 2.185673 8 N 2.551168 5.225253 7.393330 2.797033 4.522061 9 N 9.328763 12.570259 13.221958 9.008062 10.429969 10 C 7.361430 5.135433 5.788756 4.236681 2.076638 11 C 6.298620 3.293736 5.633371 4.137101 1.342893 12 C 3.966380 2.905168 5.892345 2.415087 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753260 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993798 5.949924 18 C 2.538531 6.273897 8.763287 4.101125 5.465132 19 C 8.172122 11.460049 12.314802 7.979497 9.425333 20 C 3.975685 7.546537 9.492248 4.775285 6.240491 21 C 4.688788 8.629798 10.860206 6.111152 7.261943 22 C 6.060153 9.845221 11.672921 6.988357 8.196758 23 C 6.749431 10.108664 11.262217 6.771909 8.244806 24 C 6.283861 9.207843 9.951318 5.598042 7.363419 25 C 4.971694 7.898487 8.994513 4.464892 6.312580 26 C 5.203096 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831202 2.344210 3.602362 4.780324 4.372405 31 C 5.528747 1.356124 4.054720 3.668715 3.338871 32 H 8.279842 6.181719 6.175763 4.913412 3.114795 33 H 6.212963 2.659726 5.877778 4.676247 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130217 10.549190 6.050926 6.849767 37 H 4.411151 8.645021 11.383957 6.626850 7.504317 38 H 6.754001 10.702883 12.724763 8.014622 9.053476 39 H 7.106636 9.646545 9.796291 5.765437 7.683585 40 H 4.914379 7.286618 7.974262 3.589204 5.780635 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498978 5.744434 5.025226 44 H 3.697060 2.323004 6.408456 3.345426 2.051628 45 H 3.623207 3.890638 6.706700 2.570729 2.056936 46 H 4.224715 4.805286 5.410895 2.565154 5.211983 47 H 3.539179 4.577203 6.402253 3.902251 5.932043 48 H 4.648325 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685976 0.000000 9 N 9.802511 12.009850 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857522 0.000000 11 C 2.201574 1.318223 5.760064 11.721289 2.082555 12 C 2.439447 3.586973 3.289168 9.912114 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888727 3.133417 10.287262 6.727854 16 C 4.969135 6.462689 1.301350 8.865830 6.186786 17 C 6.457462 8.095968 2.300788 7.744513 7.710880 18 C 5.734993 7.614981 1.376318 6.843998 7.039710 19 C 8.877298 11.092840 6.465356 1.159306 9.986813 20 C 6.213900 8.285747 2.455674 5.377983 7.509303 21 C 7.218134 9.248091 3.729224 4.819468 8.471405 22 C 7.961560 10.073536 4.867494 3.501175 9.170370 23 C 7.824793 10.033387 5.070903 2.586476 9.005097 24 C 6.909133 9.155135 4.228731 3.501991 8.106011 25 C 6.045681 8.245127 2.849338 4.821079 7.314091 26 C 3.629071 4.166224 4.411394 11.314361 4.264336 27 C 4.008872 4.540349 5.169764 11.529889 4.474947 28 C 4.973211 4.961103 6.512328 12.854690 5.132526 29 C 5.561731 5.071187 7.179929 13.913672 5.583698 30 C 5.291040 4.729136 6.659036 13.743797 5.410230 31 C 4.375679 4.264056 5.336796 12.506180 4.771150 32 H 2.094341 2.144582 6.878297 10.883376 1.077380 33 H 3.224491 2.146679 6.089713 12.471051 3.140215 34 H 3.489380 5.407937 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008309 36 H 7.344524 8.953406 3.340411 7.705257 8.576530 37 H 7.610638 9.502756 4.075148 5.620155 8.843994 38 H 8.828993 10.891503 5.825490 3.482319 10.005510 39 H 7.090459 9.349081 4.862102 3.484375 8.221706 40 H 5.507930 7.693205 2.492084 5.632723 6.770279 41 H 3.959286 4.911731 4.922410 10.755419 4.542909 42 H 6.473406 5.757267 8.248441 14.921772 6.350118 43 H 6.046238 5.200232 7.413645 14.632965 6.069657 44 H 3.282811 3.900795 3.764372 10.636321 4.106706 45 H 2.614775 4.194881 2.694348 8.932826 3.811811 46 H 5.622784 7.071651 2.925234 9.532062 6.709870 47 H 6.653375 7.842077 3.442708 10.484582 7.719398 48 H 5.883878 6.795911 4.133238 11.228427 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055144 4.644130 4.772845 3.903955 4.683446 18 C 6.702958 4.263323 4.239467 3.656738 4.326436 19 C 10.730724 8.837639 8.883711 8.882135 9.192022 20 C 7.543903 5.242762 5.251222 4.913000 5.438430 21 C 8.528463 6.307837 6.508913 6.130992 6.725994 22 C 9.482941 7.379766 7.568371 7.321350 7.829938 23 C 9.563807 7.549684 7.587105 7.508781 7.869188 24 C 8.700052 6.689624 6.544533 6.558747 6.808071 25 C 7.654333 5.489411 5.290308 5.200559 5.507881 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015943 3.635034 2.525562 3.555352 3.568935 28 C 4.597013 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105913 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565514 33 H 1.077257 2.824838 3.698120 4.708382 5.895259 34 H 4.697015 2.633768 1.919648 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920468 5.584586 5.822672 4.937015 5.689069 37 H 8.702479 6.484987 6.814033 6.306307 7.010538 38 H 10.308086 8.251574 8.534814 8.253747 8.806346 39 H 9.005091 7.135506 6.874231 7.026173 7.143412 40 H 7.113669 4.984592 4.556740 4.566846 4.735455 41 H 4.521894 3.892939 2.721754 3.781077 3.655998 42 H 5.435040 6.152907 5.413376 6.115616 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539377 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133703 7.910525 12.685552 9.047989 31 C 4.499300 6.780695 6.560071 11.429128 7.715333 32 H 7.056278 8.494475 7.725617 10.095590 8.029959 33 H 5.475624 7.186627 7.019941 11.443336 8.012818 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031658 2.676575 4.580873 2.144141 41 H 4.849162 7.104820 6.271752 9.807048 6.924380 42 H 7.579831 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557684 9.809165 44 H 3.045361 4.662973 4.600184 9.537703 5.744847 45 H 2.630117 3.928220 3.453823 7.855876 4.313808 46 H 2.745224 4.783693 4.141550 8.473342 5.015223 47 H 2.699289 4.527020 4.395814 9.380719 5.560383 48 H 3.427760 5.713925 5.375397 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002527 7.889287 6.678363 27 C 8.708342 9.621396 9.373713 8.144682 7.051947 28 C 10.085290 11.002947 10.737479 9.490129 8.418094 29 C 10.820782 11.835262 11.697760 10.510047 9.360673 30 C 10.278912 11.387222 11.410099 10.320391 9.088988 31 C 8.922694 10.050316 10.128463 9.088324 7.828921 32 H 8.952162 9.515718 9.234416 8.341229 7.701095 33 H 8.978923 10.029575 10.217165 9.383644 8.255831 34 H 5.152256 6.030224 5.847308 4.707380 3.523100 35 H 6.801948 8.063853 8.378089 7.511906 6.140011 36 H 2.910545 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289020 9.090328 8.710369 7.424912 6.429675 42 H 11.895415 12.901258 12.738034 11.530913 10.401184 43 H 10.988955 12.147507 12.255278 11.215608 9.954352 44 H 6.706751 7.877213 8.208368 7.448725 6.200827 45 H 5.307362 6.353993 6.568916 5.799422 4.633492 46 H 6.364353 7.339642 7.212879 6.060854 4.841181 47 H 6.750108 7.894854 8.043405 7.082271 5.781788 48 H 7.781492 8.868913 8.852957 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146361 5.145827 5.725074 6.274662 6.269708 33 H 3.384826 4.294056 4.722394 4.435501 3.549184 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324822 9.154264 10.513477 11.134162 10.469993 38 H 10.034889 10.648212 12.030639 12.830824 12.334611 39 H 8.106737 8.179955 9.477247 10.591420 10.541770 40 H 5.850907 6.104234 7.452414 8.450291 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324490 47 H 3.996330 4.612017 5.523567 5.913404 5.448331 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728736 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378309 5.239263 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762247 9.341146 8.022039 5.255945 5.199292 37 H 9.095776 9.397597 9.049936 5.699006 6.827650 38 H 10.983212 10.334235 10.833372 7.059764 8.936284 39 H 9.382299 8.349334 9.757000 4.968029 8.038923 40 H 7.071522 7.170764 7.728573 2.697887 5.585443 41 H 3.358203 5.068166 4.992412 3.153526 4.414106 42 H 3.376697 6.959499 5.209137 6.904069 5.946091 43 H 2.129267 6.949364 3.779326 6.532674 4.528909 44 H 2.970167 5.152673 2.544662 3.532860 2.452073 45 H 4.131226 4.678888 3.707846 2.392763 3.254886 46 H 4.353083 7.437945 6.386792 2.556853 3.053973 47 H 4.501037 8.581263 6.690941 3.842502 2.509436 48 H 3.199725 7.599716 5.770384 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845877 10.140866 7.356135 5.430054 42 H 10.993068 12.212220 13.901579 11.573625 9.471839 43 H 9.607848 11.095334 13.061151 11.490822 9.186490 44 H 5.523325 6.715904 8.683766 7.987740 5.781760 45 H 4.825220 5.497310 7.203557 6.323021 4.276892 46 H 5.801273 6.804490 8.360297 6.285689 3.968387 47 H 5.430125 6.938927 8.819484 7.495899 5.128480 48 H 6.718467 8.073492 9.858025 7.989858 5.623897 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329901 47 H 4.721969 6.817004 6.074849 4.767971 4.905319 48 H 3.316998 5.104606 4.705761 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769326034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370853993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000004720 0.000001658 2 9 0.000002618 0.000003744 0.000001710 3 9 -0.000001969 -0.000001760 -0.000001009 4 8 -0.000000878 -0.000001100 -0.000000521 5 7 0.000003832 -0.000000882 0.000000151 6 7 0.000003947 -0.000003244 -0.000000469 7 7 0.000006188 -0.000002577 0.000000116 8 7 -0.000001318 0.000001037 0.000000224 9 7 -0.000003386 -0.000006636 -0.000002917 10 6 0.000005377 -0.000003833 -0.000000628 11 6 0.000005519 -0.000000746 0.000000700 12 6 0.000002623 0.000000439 0.000000603 13 6 0.000000273 0.000000844 0.000000218 14 6 -0.000000902 0.000002753 0.000000822 15 6 -0.000003327 0.000002960 0.000000522 16 6 -0.000000777 0.000002658 0.000000745 17 6 -0.000000231 0.000003183 0.000001110 18 6 -0.000001023 0.000001267 0.000000395 19 6 -0.000002762 -0.000005461 -0.000002196 20 6 -0.000001561 -0.000000368 -0.000000431 21 6 -0.000000906 -0.000000321 -0.000000343 22 6 -0.000001557 -0.000001857 -0.000000854 23 6 -0.000002607 -0.000003580 -0.000001705 24 6 -0.000003024 -0.000003728 -0.000002010 25 6 -0.000002702 -0.000002076 -0.000001166 26 6 0.000000113 0.000001002 0.000000300 27 6 -0.000001020 -0.000000507 -0.000000187 28 6 -0.000000952 -0.000000320 -0.000000283 29 6 0.000000138 0.000001234 0.000000427 30 6 0.000001324 0.000002549 0.000001302 31 6 0.000001511 0.000002279 0.000001075 32 1 0.000005594 -0.000005638 -0.000001121 33 1 0.000005912 0.000000799 0.000001273 34 1 -0.000001086 -0.000001008 -0.000000526 35 1 -0.000000032 0.000004073 0.000001470 36 1 -0.000000063 0.000003893 0.000001367 37 1 -0.000000083 0.000001004 0.000000359 38 1 -0.000000936 -0.000001845 -0.000000797 39 1 -0.000003848 -0.000005112 -0.000002433 40 1 -0.000003029 -0.000002219 -0.000001263 41 1 -0.000001760 -0.000001761 -0.000000913 42 1 0.000000145 0.000001264 0.000000460 43 1 0.000002273 0.000003808 0.000001701 44 1 0.000003510 0.000001977 0.000001266 45 1 0.000002607 0.000000033 0.000000422 46 1 -0.000004196 0.000001587 -0.000000106 47 1 -0.000004143 0.000004348 0.000000893 48 1 -0.000003448 0.000003121 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000055 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.27D-12 DEPred=-1.52D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.46896658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54848 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 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-0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.246676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902091 8.101997 6.705046 2 9 0 -1.702548 11.028494 3.033306 3 9 0 2.318800 9.176365 -0.076763 4 8 0 1.178279 8.316365 4.488206 5 7 0 1.080240 11.285369 4.982134 6 7 0 2.363825 11.070222 5.335447 7 7 0 2.163380 13.021371 4.213842 8 7 0 -0.479515 7.325995 6.511640 9 7 0 3.574669 4.013552 12.030647 10 6 0 2.969230 12.138434 4.853981 11 6 0 0.981890 12.445080 4.312240 12 6 0 0.046771 10.313252 5.239727 13 6 0 0.063706 9.133600 4.237814 14 6 0 -1.257059 8.317692 4.394700 15 6 0 -1.259717 7.087770 3.486250 16 6 0 -1.426517 7.894081 5.823183 17 6 0 -2.170244 7.374711 8.071347 18 6 0 -0.876689 7.028103 7.795293 19 6 0 2.819467 4.524423 11.314638 20 6 0 0.069470 6.386036 8.712875 21 6 0 -0.207178 6.275917 10.079595 22 6 0 0.688082 5.664663 10.935351 23 6 0 1.889302 5.153270 10.433636 24 6 0 2.179085 5.260966 9.070874 25 6 0 1.273987 5.871947 8.223280 26 6 0 0.190967 9.630618 2.810350 27 6 0 1.220299 9.175147 1.993035 28 6 0 1.315246 9.632012 0.691708 29 6 0 0.419260 10.535703 0.152285 30 6 0 -0.609689 11.000339 0.959616 31 6 0 -0.701799 10.541735 2.258296 32 1 0 4.029143 12.288306 4.975928 33 1 0 0.044330 12.819379 3.936255 34 1 0 0.998556 7.859043 5.327126 35 1 0 -2.084889 8.972567 4.124032 36 1 0 -2.727246 7.231583 8.980877 37 1 0 -1.123525 6.681894 10.483698 38 1 0 0.467892 5.586070 11.989911 39 1 0 3.106920 4.865000 8.684435 40 1 0 1.491772 5.950210 7.168706 41 1 0 1.938754 8.470442 2.379760 42 1 0 0.529056 10.867718 -0.869133 43 1 0 -1.335763 11.712426 0.596565 44 1 0 -0.907748 10.831016 5.207163 45 1 0 0.197811 9.919822 6.242131 46 1 0 -0.407952 6.452240 3.720827 47 1 0 -2.174157 6.514495 3.626845 48 1 0 -1.195222 7.385573 2.441253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846129 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648629 4.215630 4.783234 0.000000 5 N 5.381566 3.407026 5.619107 3.011405 0.000000 6 N 6.198067 4.673006 5.734173 3.115616 1.348595 7 N 7.487679 4.506731 5.763464 4.814850 2.185673 8 N 2.551168 5.225238 7.393341 2.797034 4.522042 9 N 9.328764 12.570226 13.221998 9.008069 10.429911 10 C 7.361500 5.135400 5.788709 4.236686 2.076638 11 C 6.298667 3.293721 5.633398 4.137126 1.342892 12 C 3.966434 2.905165 5.892343 2.415089 1.442021 13 C 3.993419 2.856767 4.868558 1.404578 2.493484 14 C 2.844355 3.065991 5.789480 2.437133 3.822977 15 C 3.753225 3.991311 5.464712 2.908124 5.033180 16 C 1.731540 4.205252 7.104999 2.957271 4.300236 17 C 1.712111 6.241052 9.475715 4.993818 5.949969 18 C 2.538531 6.273889 8.763301 4.101138 5.465139 19 C 8.172123 11.460018 12.314838 7.979504 9.425280 20 C 3.975685 7.546520 9.492268 4.775296 6.240477 21 C 4.688785 8.629792 10.860238 6.111182 7.261967 22 C 6.060150 9.845208 11.672958 6.988383 8.196763 23 C 6.749431 10.108637 11.262249 6.771918 8.244762 24 C 6.283864 9.207806 9.951338 5.598028 7.363334 25 C 4.971698 7.898453 8.994527 4.464876 6.312504 26 C 5.203109 2.364142 3.615168 2.348881 2.871524 27 C 6.352070 3.613875 2.343240 2.639157 3.661607 28 C 7.502474 4.066980 1.343608 4.020334 4.603973 29 C 7.739056 3.611813 2.347023 4.929684 4.932174 30 C 6.831212 2.344210 3.602363 4.780323 4.372385 31 C 5.528761 1.356124 4.054720 3.668714 3.338854 32 H 8.279918 6.181681 6.175689 4.913411 3.114795 33 H 6.212995 2.659732 5.877847 4.676283 2.126067 34 H 4.144001 4.754261 5.716677 0.972230 3.444619 35 H 2.843826 2.358538 6.089392 3.348357 4.012908 36 H 2.442867 7.130227 10.549199 6.050948 6.849823 37 H 4.411145 8.645030 11.383994 6.626894 7.504383 38 H 6.753996 10.702876 12.724806 8.014658 9.053503 39 H 7.106641 9.646497 9.796305 5.765407 7.683463 40 H 4.914387 7.286575 7.974263 3.589157 5.780517 41 H 6.502126 4.497759 2.584041 2.246688 3.928513 42 H 8.763001 4.498326 2.586835 5.969253 5.891992 43 H 7.266507 2.557342 4.498979 5.744433 5.025203 44 H 3.697108 2.323006 6.408460 3.345426 2.051626 45 H 3.623282 3.890639 6.706694 2.570728 2.056938 46 H 4.224689 4.805285 5.410889 2.565144 5.211981 47 H 3.539120 4.577214 6.402260 3.902244 5.932044 48 H 4.648290 3.725423 4.679283 3.269541 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685961 0.000000 9 N 9.802471 12.009787 7.607110 0.000000 10 C 1.318864 1.356005 6.148272 10.857477 0.000000 11 C 2.201574 1.318223 5.760043 11.721219 2.082555 12 C 2.439448 3.586974 3.289140 9.912057 3.467111 13 C 3.200914 4.418593 2.955133 9.963433 4.225016 14 C 4.644592 5.818652 2.463630 10.008942 5.715814 15 C 5.692935 6.888730 3.133441 10.287314 6.727844 16 C 4.969150 6.462696 1.301349 8.865833 6.186799 17 C 6.457533 8.096012 2.300788 7.744513 7.710946 18 C 5.735024 7.614990 1.376318 6.844000 7.039736 19 C 8.877264 11.092785 6.465359 1.159305 9.986775 20 C 6.213910 8.285736 2.455676 5.377984 7.509311 21 C 7.218196 9.248121 3.729227 4.819468 8.471465 22 C 7.961602 10.073547 4.867497 3.501175 9.170410 23 C 7.824770 10.033343 5.070906 2.586477 9.005072 24 C 6.909052 9.155047 4.228733 3.501993 8.105929 25 C 6.045609 8.245052 2.849339 4.821081 7.314020 26 C 3.629033 4.166222 4.411392 11.314360 4.264307 27 C 4.008825 4.540355 5.169769 11.529908 4.474913 28 C 4.973156 4.961100 6.512334 12.854713 5.132478 29 C 5.561674 5.071168 7.179932 13.913682 5.583640 30 C 5.290989 4.729108 6.659033 13.743791 5.410175 31 C 4.375638 4.264036 5.336790 12.506167 4.771109 32 H 2.094341 2.144582 6.878295 10.883344 1.077380 33 H 3.224491 2.146678 6.089687 12.470969 3.140214 34 H 3.489370 5.407943 1.967716 8.146248 4.735041 35 H 5.065446 5.869299 3.314981 10.914990 6.008299 36 H 7.344611 8.953462 3.340410 7.705255 8.576613 37 H 7.610750 9.502831 4.075152 5.620154 8.844105 38 H 8.829064 10.891539 5.825493 3.482318 10.005582 39 H 7.090324 9.348950 4.862103 3.484378 8.221568 40 H 5.507798 7.693087 2.492086 5.632724 6.770152 41 H 3.959246 4.911748 4.922420 10.755450 4.542887 42 H 6.473346 5.757245 8.248445 14.921786 6.350055 43 H 6.046187 5.200196 7.413640 14.632951 6.069600 44 H 3.282814 3.900790 3.764335 10.636250 4.106706 45 H 2.614788 4.194881 2.694317 8.932755 3.811819 46 H 5.622767 7.071654 2.925271 9.532134 6.709858 47 H 6.653364 7.842080 3.442729 10.484636 7.719390 48 H 5.883860 6.795918 4.133260 11.228485 6.764141 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437223 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865819 3.896836 2.549847 1.529051 0.000000 16 C 5.366094 2.891952 2.504110 1.499575 2.477744 17 C 7.055173 4.644163 4.772861 3.903953 4.683429 18 C 6.702955 4.263320 4.239471 3.656741 4.326445 19 C 10.730660 8.837586 8.883702 8.882145 9.192069 20 C 7.543879 5.242737 5.251220 4.913004 5.438454 21 C 8.528472 6.307843 6.508927 6.130997 6.726005 22 C 9.482931 7.379756 7.568380 7.321356 7.829959 23 C 9.563753 7.549638 7.587097 7.508789 7.869231 24 C 8.699963 6.689548 6.544508 6.558755 6.808127 25 C 7.654255 5.489339 5.290283 5.200566 5.507933 26 C 3.286705 2.527579 1.516863 2.516092 3.004563 27 C 4.015970 3.635033 2.525562 3.555352 3.568937 28 C 4.597035 4.770493 3.793367 4.696419 4.573081 29 C 4.611670 5.105909 4.334035 5.072249 5.081587 30 C 3.982523 4.384333 3.832070 4.406301 4.702618 31 C 3.267448 3.082449 2.547025 3.133513 3.707967 32 H 3.122628 4.453057 5.120710 6.636832 7.565498 33 H 1.077257 2.824840 3.698146 4.708394 5.895286 34 H 4.697021 2.633758 1.919646 2.483461 3.013882 35 H 4.636691 2.754303 2.157624 1.089691 2.154097 36 H 7.920505 5.584627 5.822691 4.937013 5.689047 37 H 8.702527 6.485027 6.814062 6.306311 7.010532 38 H 10.308095 8.251580 8.534831 8.253753 8.806360 39 H 9.004968 7.135403 6.874193 7.026181 7.143483 40 H 7.113558 4.984488 4.556695 4.566853 4.735527 41 H 4.521926 3.892938 2.721755 3.781077 3.655998 42 H 5.435049 6.152903 5.413375 6.115618 6.037970 43 H 4.440106 5.042623 4.676276 5.094727 5.453761 44 H 2.641367 1.086391 2.182793 2.664379 4.134890 45 H 3.273559 1.087388 2.157177 2.845429 4.211862 46 H 6.180256 4.173877 2.771178 2.157545 1.088315 47 H 6.752943 4.686626 3.498718 2.163836 1.088399 48 H 5.817131 4.236191 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367343 0.000000 19 C 7.716156 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714052 3.015632 2.496410 3.708591 1.398779 22 C 5.964571 4.392814 3.763966 2.446795 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937979 3.753350 2.446847 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192134 5.723864 10.261829 6.736606 27 C 4.828746 7.189104 6.532484 10.539394 7.366124 28 C 6.072043 8.467770 7.876919 11.882625 8.742279 29 C 6.522587 8.911170 8.508720 12.903279 9.519758 30 C 5.828407 8.133709 7.910526 12.685546 9.047987 31 C 4.499300 6.780703 6.560071 11.429116 7.715328 32 H 7.056294 8.494553 7.725654 10.095565 8.029980 33 H 5.475623 7.186636 7.019924 11.443260 8.012779 34 H 2.475537 4.219789 3.209182 7.091241 3.807393 35 H 2.117475 4.259311 4.326529 9.774636 5.691124 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719385 2.721821 4.570813 2.155594 38 H 6.851587 5.051152 4.634887 2.667020 3.396711 39 H 6.157447 5.875626 4.619386 2.667693 3.397125 40 H 3.755726 4.031665 2.676578 4.580873 2.144142 41 H 4.849165 7.104833 6.271767 9.807077 6.924400 42 H 7.579834 9.970933 9.580765 13.925791 10.588276 43 H 6.473448 8.682425 8.600890 13.557670 9.809159 44 H 3.045355 4.662992 4.600166 9.537636 5.744808 45 H 2.630130 3.928270 3.453823 7.855809 4.313779 46 H 2.745229 4.783686 4.141571 8.473410 5.015263 47 H 2.699282 4.526984 4.395813 9.380768 5.560401 48 H 3.427759 5.713909 5.375407 10.150905 6.475474 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397389 0.000000 25 C 2.408931 2.782370 2.404327 1.382359 0.000000 26 C 8.015887 9.054919 9.002526 7.889273 6.678349 27 C 8.708367 9.621422 9.373729 8.144684 7.051947 28 C 10.085315 11.002974 10.737497 9.490136 8.418098 29 C 10.820799 11.835279 11.697769 10.510046 9.360670 30 C 10.278919 11.387227 11.410094 10.320376 9.088974 31 C 8.922699 10.050318 10.128453 9.088302 7.828900 32 H 8.952243 9.515779 9.234405 8.341151 7.701029 33 H 8.978907 10.029543 10.217099 9.383555 8.255753 34 H 5.152285 6.030247 5.847314 4.707366 3.523083 35 H 6.801945 8.063850 8.378087 7.511905 6.140011 36 H 2.910536 4.235525 5.267107 5.288054 4.293300 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289054 9.090364 8.710396 7.424924 6.429682 42 H 11.895433 12.901276 12.738045 11.530916 10.401184 43 H 10.988957 12.147505 12.255266 11.215588 9.954334 44 H 6.706737 7.877184 8.208308 7.448642 6.200750 45 H 5.307371 6.353980 6.568857 5.799325 4.633400 46 H 6.364380 7.339682 7.212940 6.060932 4.841254 47 H 6.750104 7.894865 8.043447 7.082337 5.781848 48 H 7.781506 8.868939 8.853003 7.736393 6.466830 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376861 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146322 5.145777 5.725004 6.274584 6.269640 33 H 3.384873 4.294117 4.722460 4.435559 3.549229 34 H 3.181955 3.591303 4.973009 5.854834 5.615099 35 H 2.708932 3.937823 4.876129 4.948629 4.037524 36 H 7.235104 8.257753 9.529645 9.937895 9.111981 37 H 8.324850 9.154298 10.513509 11.134188 10.470011 38 H 10.034908 10.648244 12.030671 12.830847 12.334621 39 H 8.106711 8.179947 9.477246 10.591411 10.541746 40 H 5.850876 6.104218 7.452405 8.450278 8.274825 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173843 5.234497 4.261357 45 H 3.443952 4.433377 5.669100 6.124914 5.452021 46 H 3.360023 3.612573 4.717619 5.485749 5.324490 47 H 3.996335 4.612020 5.523575 5.913417 5.448345 48 H 2.664203 3.039443 3.796030 4.215358 3.950269 31 32 33 34 35 31 C 0.000000 32 H 5.728686 0.000000 33 H 2.925734 4.152311 0.000000 34 H 4.416533 5.378306 5.239276 0.000000 35 H 2.802891 7.007228 4.400773 3.492136 0.000000 36 H 7.762257 9.341245 8.022051 5.255969 5.199288 37 H 9.095794 9.397732 9.049951 5.699047 6.827647 38 H 10.983220 10.334333 10.833353 7.059795 8.936280 39 H 9.382267 8.349192 9.756886 4.967999 8.038922 40 H 7.071490 7.170634 7.728474 2.697836 5.585444 41 H 3.358203 5.068126 4.992473 3.153530 4.414105 42 H 3.376697 6.959412 5.209194 6.904071 5.946091 43 H 2.129267 6.949293 3.779357 6.532673 4.528911 44 H 2.970171 5.152674 2.544651 3.532848 2.452074 45 H 4.131224 4.678899 3.707837 2.392747 3.254897 46 H 4.353081 7.437927 6.386818 2.556865 3.053972 47 H 4.501048 8.581250 6.690963 3.842509 2.509439 48 H 3.199734 7.599694 5.770422 3.655831 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265513 0.000000 38 H 4.687313 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178085 8.845918 10.140909 7.356137 5.430043 42 H 10.993075 12.212245 13.901603 11.573620 9.471830 43 H 9.607855 11.095346 13.061154 11.490793 9.186464 44 H 5.523351 6.715921 8.683750 7.987636 5.781662 45 H 4.825279 5.497363 7.203563 6.322894 4.276762 46 H 5.801261 6.804500 8.360329 6.285782 3.968482 47 H 5.430081 6.938896 8.819482 7.495987 5.128569 48 H 6.718445 8.073490 9.858044 7.989934 5.623968 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655008 6.243967 4.713565 0.000000 45 H 4.477666 7.181804 6.118635 1.767398 0.000000 46 H 3.373222 6.437560 6.188005 4.651094 4.329901 47 H 4.721968 6.817018 6.074865 4.767972 4.905323 48 H 3.317006 5.104618 4.705771 4.427638 4.775943 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389745 0.0703999 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770548262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372076233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000027 -0.000025 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2365 2169. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 0.000004681 0.000001735 2 9 0.000002382 0.000003796 0.000001878 3 9 -0.000002456 -0.000001531 -0.000000614 4 8 -0.000000948 -0.000000820 -0.000000410 5 7 0.000004305 -0.000001701 0.000000794 6 7 0.000003717 -0.000002935 -0.000000805 7 7 0.000006364 -0.000002437 0.000000067 8 7 -0.000000961 0.000000885 -0.000000013 9 7 -0.000003231 -0.000006713 -0.000002916 10 6 0.000005166 -0.000004123 -0.000000412 11 6 0.000005567 -0.000000485 0.000000429 12 6 0.000002810 0.000000967 0.000000614 13 6 0.000000501 0.000000233 0.000000613 14 6 -0.000000939 0.000002800 0.000000944 15 6 -0.000003324 0.000002893 0.000000320 16 6 -0.000001160 0.000002799 0.000000881 17 6 -0.000000484 0.000003406 0.000001272 18 6 -0.000001144 0.000001368 0.000000058 19 6 -0.000003523 -0.000005061 -0.000002595 20 6 -0.000001449 -0.000000434 -0.000000279 21 6 -0.000000971 -0.000000279 -0.000000033 22 6 -0.000001282 -0.000001931 -0.000000877 23 6 -0.000002139 -0.000003796 -0.000001809 24 6 -0.000003141 -0.000003787 -0.000001609 25 6 -0.000002308 -0.000002266 -0.000001188 26 6 0.000000411 0.000000559 0.000000336 27 6 -0.000000754 -0.000000477 -0.000000604 28 6 -0.000000451 -0.000000521 -0.000000610 29 6 0.000000134 0.000001049 0.000000619 30 6 0.000001354 0.000002699 0.000000814 31 6 0.000001230 0.000002619 0.000001006 32 1 0.000005558 -0.000005640 -0.000001070 33 1 0.000005646 0.000000806 0.000001022 34 1 -0.000001173 -0.000000975 -0.000000543 35 1 -0.000000004 0.000004108 0.000001403 36 1 -0.000000108 0.000003876 0.000001387 37 1 -0.000000063 0.000001026 0.000000336 38 1 -0.000000963 -0.000001808 -0.000000807 39 1 -0.000003991 -0.000005103 -0.000002438 40 1 -0.000003108 -0.000002232 -0.000001300 41 1 -0.000001887 -0.000001692 -0.000000876 42 1 0.000000136 0.000001269 0.000000459 43 1 0.000002265 0.000003792 0.000001729 44 1 0.000003323 0.000001909 0.000001327 45 1 0.000002616 0.000000028 0.000000394 46 1 -0.000004174 0.000001573 -0.000000027 47 1 -0.000004124 0.000004444 0.000000864 48 1 -0.000003424 0.000003160 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000002410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000119 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 7.32D-11 DEPred=-3.25D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.07569213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36493 0.63507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54848 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A40 2.15020 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 -0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 0.00000 -0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 -0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10353 0.00000 0.00000 -0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A82 2.05745 0.00000 -0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00001 -0.00000 0.00001 3.13316 D3 0.00537 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 0.00000 -3.12019 D5 1.23635 -0.00000 0.00001 0.00000 0.00002 1.23637 D6 -0.85904 0.00000 0.00002 0.00000 0.00002 -0.85903 D7 -2.94174 0.00000 0.00002 0.00000 0.00002 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13762 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 -0.00000 -0.00000 -0.00000 -0.00000 -3.07224 D13 0.08154 -0.00000 -0.00000 -0.00000 -0.00001 0.08153 D14 -1.35373 -0.00000 -0.00002 -0.00000 -0.00002 -1.35375 D15 2.79102 -0.00000 -0.00002 -0.00000 -0.00002 2.79099 D16 0.74365 -0.00000 -0.00002 -0.00000 -0.00002 0.74363 D17 1.70190 -0.00000 -0.00002 -0.00000 -0.00002 1.70188 D18 -0.43654 -0.00000 -0.00002 -0.00000 -0.00002 -0.43656 D19 -2.48390 -0.00000 -0.00002 -0.00000 -0.00002 -2.48392 D20 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 -0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 -0.00001 0.00000 -0.00001 -3.13887 D28 0.01049 -0.00000 -0.00000 -0.00000 -0.00000 0.01048 D29 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D30 1.24672 -0.00000 -0.00001 0.00000 -0.00001 1.24671 D31 -2.92474 0.00000 -0.00001 0.00000 -0.00001 -2.92475 D32 -0.81383 -0.00000 -0.00001 -0.00000 -0.00001 -0.81384 D33 -2.92811 0.00000 -0.00001 0.00000 -0.00001 -2.92812 D34 -0.81639 0.00000 -0.00001 0.00000 -0.00000 -0.81639 D35 1.29453 -0.00000 -0.00001 0.00000 -0.00001 1.29452 D36 -0.84437 -0.00000 -0.00001 0.00000 -0.00001 -0.84438 D37 1.26735 0.00000 -0.00001 0.00000 -0.00001 1.26735 D38 -2.90492 -0.00000 -0.00001 0.00000 -0.00001 -2.90493 D39 -0.97871 -0.00000 -0.00000 -0.00000 -0.00000 -0.97872 D40 1.14627 -0.00000 -0.00000 -0.00000 -0.00000 1.14627 D41 -3.07389 -0.00000 -0.00000 -0.00000 -0.00000 -3.07389 D42 -3.08208 -0.00000 -0.00000 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3.09581 D61 -1.09301 -0.00000 0.00001 0.00000 0.00001 -1.09300 D62 1.00258 -0.00000 0.00001 0.00000 0.00001 1.00259 D63 2.29925 -0.00000 -0.00004 0.00000 -0.00003 2.29922 D64 -0.85201 -0.00000 -0.00003 0.00000 -0.00003 -0.85203 D65 -1.84384 -0.00000 -0.00004 0.00000 -0.00004 -1.84388 D66 1.28808 -0.00000 -0.00003 0.00000 -0.00003 1.28806 D67 0.24715 -0.00000 -0.00003 0.00000 -0.00003 0.24711 D68 -2.90411 -0.00000 -0.00003 0.00000 -0.00003 -2.90414 D69 -0.00998 0.00000 0.00000 0.00000 0.00000 -0.00998 D70 3.14003 0.00000 0.00000 0.00000 0.00000 3.14004 D71 3.11391 -0.00000 -0.00000 0.00000 -0.00000 3.11391 D72 -0.01925 0.00000 -0.00000 0.00000 -0.00000 -0.01926 D73 2.94641 -0.00000 -0.00002 0.00000 -0.00001 2.94639 D74 -0.19424 -0.00000 -0.00002 0.00000 -0.00001 -0.19425 D75 -0.20403 -0.00000 -0.00002 0.00000 -0.00001 -0.20405 D76 2.93851 -0.00000 -0.00002 0.00000 -0.00002 2.93850 D77 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D78 -0.01856 -0.00000 -0.00000 0.00000 -0.00000 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0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.784086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902074 8.102041 6.705065 2 9 0 -1.702562 11.028477 3.033282 3 9 0 2.318823 9.176360 -0.076746 4 8 0 1.178285 8.316392 4.488226 5 7 0 1.080217 11.285391 4.982136 6 7 0 2.363794 11.070263 5.335488 7 7 0 2.163361 13.021387 4.213838 8 7 0 -0.479514 7.325992 6.511640 9 7 0 3.574661 4.013488 12.030614 10 6 0 2.969203 12.138471 4.854017 11 6 0 0.981875 12.445087 4.312215 12 6 0 0.046750 10.313271 5.239723 13 6 0 0.063705 9.133611 4.237819 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259695 7.087765 3.486260 16 6 0 -1.426514 7.894090 5.823188 17 6 0 -2.170226 7.374754 8.071365 18 6 0 -0.876681 7.028118 7.795299 19 6 0 2.819460 4.524373 11.314612 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207152 6.275945 10.079601 22 6 0 0.688105 5.664675 10.935349 23 6 0 1.889300 5.153238 10.433620 24 6 0 2.179062 5.260907 9.070850 25 6 0 1.273967 5.871905 8.223264 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220310 9.175150 1.993047 28 6 0 1.315261 9.632004 0.691715 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609692 11.000313 0.959599 31 6 0 -0.701803 10.541721 2.258283 32 1 0 4.029110 12.288356 4.975991 33 1 0 0.044321 12.819368 3.936195 34 1 0 0.998556 7.859063 5.327142 35 1 0 -2.084888 8.972559 4.124025 36 1 0 -2.727222 7.231641 8.980901 37 1 0 -1.123479 6.681956 10.483715 38 1 0 0.467931 5.586103 11.989914 39 1 0 3.106877 4.864906 8.684401 40 1 0 1.491735 5.950147 7.168685 41 1 0 1.938771 8.470456 2.379782 42 1 0 0.529065 10.867686 -0.869143 43 1 0 -1.335771 11.712388 0.596536 44 1 0 -0.907772 10.831029 5.207144 45 1 0 0.197781 9.919849 6.242131 46 1 0 -0.407931 6.452239 3.720852 47 1 0 -2.174135 6.514487 3.626847 48 1 0 -1.195188 7.385562 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381528 3.407036 5.619114 3.011398 0.000000 6 N 6.198020 4.673024 5.734210 3.115621 1.348595 7 N 7.487644 4.506747 5.763463 4.814836 2.185673 8 N 2.551168 5.225247 7.393333 2.797033 4.522055 9 N 9.328763 12.570247 13.221971 9.008063 10.429950 10 C 7.361456 5.135421 5.788740 4.236683 2.076638 11 C 6.298637 3.293729 5.633382 4.137110 1.342893 12 C 3.966400 2.905166 5.892345 2.415087 1.442020 13 C 3.993405 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822977 15 C 3.753247 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205253 7.104997 2.957268 4.300231 17 C 1.712111 6.241048 9.475709 4.993805 5.949941 18 C 2.538531 6.273895 8.763292 4.101130 5.465135 19 C 8.172123 11.460038 12.314814 7.979499 9.425316 20 C 3.975685 7.546531 9.492254 4.775289 6.240487 21 C 4.688787 8.629798 10.860218 6.111164 7.261956 22 C 6.060152 9.845218 11.672935 6.988367 8.196764 23 C 6.749431 10.108654 11.262228 6.771912 8.244791 24 C 6.283863 9.207828 9.951323 5.598035 7.363386 25 C 4.971696 7.898473 8.994516 4.464883 6.312550 26 C 5.203101 2.364142 3.615168 2.348882 2.871529 27 C 6.352065 3.613875 2.343240 2.639158 3.661611 28 C 7.502471 4.066980 1.343608 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932185 30 C 6.831206 2.344210 3.602363 4.780324 4.372398 31 C 5.528752 1.356124 4.054720 3.668714 3.338864 32 H 8.279870 6.181705 6.175738 4.913412 3.114795 33 H 6.212975 2.659726 5.877802 4.676259 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444622 35 H 2.843828 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130221 10.549193 6.050933 6.849788 37 H 4.411149 8.645029 11.383972 6.626868 7.504349 38 H 6.753999 10.702884 12.724780 8.014637 9.053493 39 H 7.106638 9.646525 9.796292 5.765423 7.683537 40 H 4.914382 7.286599 7.974258 3.589182 5.780586 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892004 43 H 7.266501 2.557343 4.498979 5.744433 5.025217 44 H 3.697077 2.323005 6.408459 3.345426 2.051628 45 H 3.623235 3.890638 6.706698 2.570728 2.056936 46 H 4.224704 4.805286 5.410894 2.565153 5.211984 47 H 3.539159 4.577205 6.402253 3.902249 5.932043 48 H 4.648314 3.725419 4.679273 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685971 0.000000 9 N 9.802499 12.009829 7.607108 0.000000 10 C 1.318864 1.356005 6.148278 10.857507 0.000000 11 C 2.201574 1.318223 5.760057 11.721265 2.082555 12 C 2.439447 3.586973 3.289158 9.912094 3.467110 13 C 3.200923 4.418590 2.955137 9.963439 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133426 10.287281 6.727850 16 C 4.969141 6.462692 1.301350 8.865831 6.186791 17 C 6.457488 8.095985 2.300788 7.744513 7.710905 18 C 5.735005 7.614985 1.376318 6.843999 7.039721 19 C 8.877287 11.092822 6.465357 1.159305 9.986801 20 C 6.213905 8.285745 2.455675 5.377983 7.509308 21 C 7.218162 9.248108 3.729226 4.819468 8.471432 22 C 7.961581 10.073545 4.867496 3.501175 9.170390 23 C 7.824786 10.033373 5.070904 2.586476 9.005090 24 C 6.909101 9.155101 4.228731 3.501992 8.105979 25 C 6.045652 8.245097 2.849338 4.821079 7.314062 26 C 3.629058 4.166224 4.411393 11.314360 4.264326 27 C 4.008855 4.540352 5.169766 11.529895 4.474935 28 C 4.973192 4.961103 6.512330 12.854697 5.132510 29 C 5.561711 5.071181 7.179929 13.913675 5.583678 30 C 5.291022 4.729126 6.659034 13.743794 5.410210 31 C 4.375664 4.264048 5.336794 12.506175 4.771135 32 H 2.094341 2.144582 6.878297 10.883366 1.077380 33 H 3.224491 2.146678 6.089704 12.471023 3.140214 34 H 3.489377 5.407940 1.967712 8.146244 4.735043 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344556 8.953427 3.340411 7.705257 8.576562 37 H 7.610687 9.502792 4.075150 5.620155 8.844043 38 H 8.829026 10.891524 5.825492 3.482319 10.005544 39 H 7.090405 9.349029 4.862102 3.484376 8.221651 40 H 5.507875 7.693156 2.492084 5.632723 6.770226 41 H 3.959272 4.911739 4.922413 10.755429 4.542902 42 H 6.473385 5.757261 8.248441 14.921776 6.350097 43 H 6.046219 5.200219 7.413642 14.632960 6.069636 44 H 3.282812 3.900794 3.764358 10.636296 4.106706 45 H 2.614779 4.194881 2.694338 8.932802 3.811814 46 H 5.622780 7.071654 2.925246 9.532086 6.709868 47 H 6.653371 7.842078 3.442718 10.484605 7.719395 48 H 5.883870 6.795911 4.133245 11.228446 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055156 4.644143 4.772851 3.903954 4.683440 18 C 6.702958 4.263323 4.239468 3.656739 4.326439 19 C 10.730703 8.837621 8.883708 8.882139 9.192039 20 C 7.543896 5.242754 5.251221 4.913001 5.438439 21 C 8.528472 6.307843 6.508919 6.130994 6.725997 22 C 9.482942 7.379766 7.568375 7.321353 7.829945 23 C 9.563790 7.549669 7.587102 7.508784 7.869204 24 C 8.700018 6.689595 6.544522 6.558749 6.808092 25 C 7.654303 5.489383 5.290297 5.200561 5.507901 26 C 3.286695 2.527580 1.516864 2.516092 3.004561 27 C 4.015953 3.635034 2.525562 3.555352 3.568935 28 C 4.597021 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832070 4.406299 4.702611 31 C 3.267447 3.082451 2.547025 3.133512 3.707963 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077257 2.824838 3.698128 4.708385 5.895267 34 H 4.697017 2.633765 1.919647 2.483458 3.013875 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920482 5.584602 5.822679 4.937015 5.689061 37 H 8.702505 6.485008 6.814047 6.306310 7.010535 38 H 10.308097 8.251581 8.534822 8.253750 8.806350 39 H 9.005042 7.135465 6.874215 7.026175 7.143439 40 H 7.113622 4.984549 4.556719 4.566847 4.735483 41 H 4.521906 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115616 6.037963 43 H 4.440113 5.042626 4.676277 5.094725 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498718 2.163836 1.088398 48 H 5.817118 4.236187 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835226 6.192126 5.723861 10.261830 6.736605 27 C 4.828745 7.189097 6.532477 10.539383 7.366116 28 C 6.072041 8.467764 7.876912 11.882612 8.742270 29 C 6.522585 8.911165 8.508716 12.903272 9.519753 30 C 5.828405 8.133705 7.910525 12.685550 9.047988 31 C 4.499300 6.780698 6.560071 11.429124 7.715331 32 H 7.056284 8.494504 7.725632 10.095583 8.029968 33 H 5.475624 7.186631 7.019936 11.443311 8.012805 34 H 2.475531 4.219774 3.209172 7.091237 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570813 2.155593 38 H 6.851587 5.051155 4.634887 2.667020 3.396711 39 H 6.157445 5.875625 4.619385 2.667693 3.397125 40 H 3.755723 4.031662 2.676576 4.580873 2.144142 41 H 4.849163 7.104825 6.271757 9.807057 6.924387 42 H 7.579832 9.970929 9.580760 13.925782 10.588270 43 H 6.473447 8.682422 8.600891 13.557679 9.809163 44 H 3.045359 4.662980 4.600178 9.537679 5.744833 45 H 2.630122 3.928239 3.453825 7.855853 4.313799 46 H 2.745225 4.783689 4.141556 8.473365 5.015235 47 H 2.699287 4.527009 4.395816 9.380740 5.560392 48 H 3.427759 5.713920 5.375401 10.150869 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002526 7.889280 6.678356 27 C 8.708352 9.621406 9.373719 8.144680 7.051945 28 C 10.085300 11.002958 10.737485 9.490130 8.418093 29 C 10.820789 11.835269 11.697763 10.510045 9.360669 30 C 10.278916 11.387225 11.410097 10.320384 9.088981 31 C 8.922698 10.050318 10.128459 9.088314 7.828912 32 H 8.952197 9.515746 9.234414 8.341199 7.701068 33 H 8.978922 10.029568 10.217143 9.383610 8.255800 34 H 5.152267 6.030233 5.847309 4.707373 3.523092 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090341 8.710378 7.424914 6.429675 42 H 11.895423 12.901266 12.738037 11.530912 10.401182 43 H 10.988958 12.147508 12.255274 11.215599 9.954344 44 H 6.706749 7.877206 8.208347 7.448693 6.200797 45 H 5.307370 6.353992 6.568896 5.799386 4.633457 46 H 6.364360 7.339654 7.212899 6.060882 4.841207 47 H 6.750108 7.894859 8.043423 7.082299 5.781814 48 H 7.781496 8.868921 8.852972 7.736354 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145810 5.725051 6.274635 6.269684 33 H 3.384842 4.294077 4.722418 4.435521 3.549200 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937823 4.876129 4.948628 4.037522 36 H 7.235096 8.257745 9.529639 9.937890 9.111976 37 H 8.324835 9.154278 10.513491 11.134174 10.470003 38 H 10.034898 10.648225 12.030652 12.830834 12.334617 39 H 8.106724 8.179949 9.477243 10.591413 10.541758 40 H 5.850892 6.104224 7.452407 8.450282 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360028 3.612579 4.717623 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728718 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378309 5.239267 0.000000 35 H 2.802890 7.007234 4.400767 3.492133 0.000000 36 H 7.762251 9.341183 8.022044 5.255953 5.199291 37 H 9.095786 9.397655 9.049950 5.699022 6.827651 38 H 10.983218 10.334279 10.833372 7.059776 8.936284 39 H 9.382284 8.349277 9.756954 4.968015 8.038922 40 H 7.071507 7.170709 7.728531 2.697864 5.585442 41 H 3.358203 5.068153 4.992433 3.153527 4.414105 42 H 3.376697 6.959469 5.209157 6.904070 5.946090 43 H 2.129267 6.949339 3.779336 6.532674 4.528909 44 H 2.970169 5.152673 2.544658 3.532856 2.452072 45 H 4.131225 4.678891 3.707843 2.392757 3.254890 46 H 4.353083 7.437941 6.386801 2.556858 3.053972 47 H 4.501038 8.581258 6.690946 3.842506 2.509436 48 H 3.199727 7.599706 5.770395 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845893 10.140883 7.356132 5.430046 42 H 10.993070 12.212232 13.901590 11.573620 9.471832 43 H 9.607851 11.095342 13.061155 11.490808 9.186477 44 H 5.523335 6.715916 8.683765 7.987699 5.781720 45 H 4.825242 5.497336 7.203565 6.322971 4.276839 46 H 5.801267 6.804490 8.360305 6.285723 3.968423 47 H 5.430111 6.938916 8.819484 7.495936 5.128518 48 H 6.718460 8.073491 9.858031 7.989884 5.623923 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373230 6.437561 6.188005 4.651097 4.329902 47 H 4.721967 6.817005 6.074850 4.767971 4.905322 48 H 3.316997 5.104607 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769714205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371242160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000022 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2019 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004712 0.000001708 2 9 0.000002526 0.000003780 0.000001766 3 9 -0.000002086 -0.000001703 -0.000000918 4 8 -0.000000854 -0.000001035 -0.000000503 5 7 0.000004133 -0.000001070 0.000000346 6 7 0.000003877 -0.000003117 -0.000000567 7 7 0.000006283 -0.000002518 0.000000117 8 7 -0.000001215 0.000001005 0.000000154 9 7 -0.000003352 -0.000006661 -0.000002900 10 6 0.000005246 -0.000004005 -0.000000527 11 6 0.000005468 -0.000000705 0.000000551 12 6 0.000002731 0.000000536 0.000000604 13 6 0.000000270 0.000000609 0.000000308 14 6 -0.000000903 0.000002767 0.000000847 15 6 -0.000003351 0.000002985 0.000000540 16 6 -0.000000831 0.000002643 0.000000834 17 6 -0.000000396 0.000003271 0.000001105 18 6 -0.000001025 0.000001307 0.000000259 19 6 -0.000003101 -0.000005242 -0.000002468 20 6 -0.000001527 -0.000000399 -0.000000336 21 6 -0.000000954 -0.000000295 -0.000000243 22 6 -0.000001370 -0.000001927 -0.000000925 23 6 -0.000002389 -0.000003695 -0.000001682 24 6 -0.000003072 -0.000003767 -0.000001749 25 6 -0.000002545 -0.000002162 -0.000001186 26 6 0.000000301 0.000000842 0.000000370 27 6 -0.000000863 -0.000000543 -0.000000368 28 6 -0.000000886 -0.000000372 -0.000000277 29 6 0.000000179 0.000001187 0.000000465 30 6 0.000001352 0.000002600 0.000001105 31 6 0.000001295 0.000002470 0.000001021 32 1 0.000005588 -0.000005623 -0.000001118 33 1 0.000005803 0.000000852 0.000001220 34 1 -0.000001130 -0.000001000 -0.000000535 35 1 -0.000000041 0.000004093 0.000001441 36 1 -0.000000054 0.000003884 0.000001380 37 1 -0.000000075 0.000001017 0.000000348 38 1 -0.000000957 -0.000001825 -0.000000796 39 1 -0.000003917 -0.000005092 -0.000002442 40 1 -0.000003057 -0.000002214 -0.000001288 41 1 -0.000001808 -0.000001723 -0.000000898 42 1 0.000000140 0.000001264 0.000000466 43 1 0.000002273 0.000003792 0.000001726 44 1 0.000003380 0.000002015 0.000001259 45 1 0.000002605 0.000000001 0.000000436 46 1 -0.000004163 0.000001572 -0.000000094 47 1 -0.000004133 0.000004363 0.000000895 48 1 -0.000003437 0.000003127 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006661 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000022 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -7.78D-11 DEPred=-5.78D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.95165352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86852 0.13148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 -0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93944 0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A36 1.89878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.436647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102036 6.705063 2 9 0 -1.702560 11.028479 3.033284 3 9 0 2.318821 9.176358 -0.076747 4 8 0 1.178283 8.316389 4.488225 5 7 0 1.080220 11.285388 4.982136 6 7 0 2.363798 11.070258 5.335483 7 7 0 2.163365 13.021385 4.213838 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574663 4.013497 12.030616 10 6 0 2.969206 12.138466 4.854013 11 6 0 0.981877 12.445086 4.312218 12 6 0 0.046752 10.313270 5.239724 13 6 0 0.063705 9.133610 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259699 7.087766 3.486259 16 6 0 -1.426515 7.894090 5.823187 17 6 0 -2.170229 7.374748 8.071363 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819462 4.524380 11.314614 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207156 6.275939 10.079600 22 6 0 0.688101 5.664671 10.935349 23 6 0 1.889301 5.153242 10.433621 24 6 0 2.179067 5.260917 9.070853 25 6 0 1.273971 5.871913 8.223266 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993046 28 6 0 1.315259 9.632004 0.691714 29 6 0 0.419267 10.535681 0.152278 30 6 0 -0.609691 11.000315 0.959601 31 6 0 -0.701802 10.541723 2.258284 32 1 0 4.029115 12.288349 4.975984 33 1 0 0.044324 12.819369 3.936201 34 1 0 0.998555 7.859061 5.327141 35 1 0 -2.084889 8.972561 4.124027 36 1 0 -2.727226 7.231634 8.980899 37 1 0 -1.123487 6.681943 10.483712 38 1 0 0.467924 5.586094 11.989912 39 1 0 3.106885 4.864923 8.684405 40 1 0 1.491741 5.950160 7.168688 41 1 0 1.938768 8.470453 2.379780 42 1 0 0.529065 10.867688 -0.869142 43 1 0 -1.335769 11.712392 0.596539 44 1 0 -0.907769 10.831028 5.207146 45 1 0 0.197783 9.919847 6.242131 46 1 0 -0.407935 6.452239 3.720850 47 1 0 -2.174139 6.514490 3.626847 48 1 0 -1.195192 7.385564 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846119 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381533 3.407035 5.619113 3.011398 0.000000 6 N 6.198026 4.673022 5.734205 3.115620 1.348595 7 N 7.487650 4.506745 5.763464 4.814838 2.185673 8 N 2.551168 5.225247 7.393334 2.797032 4.522053 9 N 9.328763 12.570244 13.221971 9.008062 10.429944 10 C 7.361462 5.135419 5.788737 4.236683 2.076638 11 C 6.298642 3.293729 5.633384 4.137112 1.342893 12 C 3.966405 2.905166 5.892345 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822977 15 C 3.753245 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241050 9.475709 4.993806 5.949945 18 C 2.538531 6.273895 8.763292 4.101130 5.465136 19 C 8.172122 11.460036 12.314814 7.979498 9.425310 20 C 3.975686 7.546531 9.492255 4.775289 6.240486 21 C 4.688787 8.629799 10.860220 6.111166 7.261960 22 C 6.060152 9.845219 11.672937 6.988369 8.196766 23 C 6.749431 10.108653 11.262228 6.771911 8.244787 24 C 6.283863 9.207825 9.951321 5.598032 7.363377 25 C 4.971696 7.898470 8.994515 4.464880 6.312542 26 C 5.203102 2.364142 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343240 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932184 30 C 6.831208 2.344210 3.602363 4.780324 4.372397 31 C 5.528754 1.356124 4.054720 3.668715 3.338863 32 H 8.279876 6.181703 6.175733 4.913412 3.114795 33 H 6.212979 2.659727 5.877807 4.676262 2.126066 34 H 4.143987 4.754263 5.716676 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130224 10.549193 6.050935 6.849794 37 H 4.411149 8.645032 11.383975 6.626872 7.504357 38 H 6.753999 10.702885 12.724782 8.014639 9.053496 39 H 7.106638 9.646520 9.796290 5.765418 7.683524 40 H 4.914383 7.286594 7.974255 3.589175 5.780573 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892003 43 H 7.266503 2.557343 4.498979 5.744434 5.025216 44 H 3.697082 2.323005 6.408459 3.345426 2.051628 45 H 3.623241 3.890639 6.706698 2.570728 2.056936 46 H 4.224701 4.805286 5.410893 2.565152 5.211984 47 H 3.539154 4.577205 6.402253 3.902249 5.932043 48 H 4.648311 3.725419 4.679273 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685970 0.000000 9 N 9.802493 12.009822 7.607108 0.000000 10 C 1.318864 1.356005 6.148276 10.857501 0.000000 11 C 2.201574 1.318223 5.760055 11.721259 2.082555 12 C 2.439447 3.586973 3.289156 9.912089 3.467110 13 C 3.200922 4.418590 2.955136 9.963437 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692943 6.888728 3.133428 10.287285 6.727850 16 C 4.969142 6.462693 1.301350 8.865831 6.186792 17 C 6.457494 8.095989 2.300788 7.744513 7.710911 18 C 5.735007 7.614986 1.376318 6.843999 7.039722 19 C 8.877283 11.092816 6.465357 1.159306 9.986796 20 C 6.213905 8.285744 2.455675 5.377983 7.509307 21 C 7.218167 9.248112 3.729226 4.819468 8.471438 22 C 7.961584 10.073547 4.867496 3.501175 9.170393 23 C 7.824783 10.033368 5.070904 2.586476 9.005086 24 C 6.909092 9.155091 4.228731 3.501991 8.105969 25 C 6.045644 8.245089 2.849338 4.821079 7.314054 26 C 3.629055 4.166224 4.411392 11.314359 4.264324 27 C 4.008852 4.540353 5.169766 11.529894 4.474933 28 C 4.973188 4.961103 6.512330 12.854696 5.132507 29 C 5.561707 5.071180 7.179929 13.913673 5.583674 30 C 5.291018 4.729125 6.659034 13.743793 5.410207 31 C 4.375661 4.264047 5.336794 12.506173 4.771132 32 H 2.094341 2.144582 6.878296 10.883360 1.077380 33 H 3.224491 2.146678 6.089702 12.471016 3.140215 34 H 3.489376 5.407940 1.967712 8.146243 4.735043 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344563 8.953433 3.340411 7.705257 8.576568 37 H 7.610698 9.502801 4.075151 5.620154 8.844054 38 H 8.829033 10.891529 5.825492 3.482319 10.005551 39 H 7.090390 9.349014 4.862102 3.484376 8.221635 40 H 5.507860 7.693142 2.492084 5.632723 6.770211 41 H 3.959269 4.911740 4.922413 10.755429 4.542901 42 H 6.473381 5.757260 8.248441 14.921775 6.350092 43 H 6.046216 5.200217 7.413642 14.632958 6.069633 44 H 3.282812 3.900793 3.764356 10.636291 4.106706 45 H 2.614780 4.194881 2.694335 8.932796 3.811815 46 H 5.622779 7.071654 2.925249 9.532091 6.709867 47 H 6.653370 7.842078 3.442720 10.484610 7.719394 48 H 5.883868 6.795911 4.133247 11.228450 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055159 4.644146 4.772852 3.903954 4.683439 18 C 6.702958 4.263323 4.239468 3.656739 4.326440 19 C 10.730697 8.837616 8.883706 8.882139 9.192042 20 C 7.543894 5.242752 5.251220 4.913002 5.438441 21 C 8.528474 6.307845 6.508921 6.130995 6.725998 22 C 9.482943 7.379766 7.568376 7.321353 7.829947 23 C 9.563785 7.549665 7.587100 7.508784 7.869207 24 C 8.700009 6.689588 6.544519 6.558750 6.808096 25 C 7.654295 5.489376 5.290294 5.200561 5.507905 26 C 3.286696 2.527580 1.516864 2.516092 3.004560 27 C 4.015955 3.635034 2.525562 3.555352 3.568935 28 C 4.597023 4.770495 3.793368 4.696418 4.573077 29 C 4.611665 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702612 31 C 3.267447 3.082451 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120717 6.636836 7.565507 33 H 1.077257 2.824838 3.698130 4.708386 5.895269 34 H 4.697018 2.633764 1.919647 2.483458 3.013876 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920487 5.584606 5.822681 4.937015 5.689059 37 H 8.702512 6.485014 6.814050 6.306310 7.010534 38 H 10.308100 8.251583 8.534824 8.253751 8.806351 39 H 9.005029 7.135455 6.874210 7.026175 7.143445 40 H 7.113610 4.984539 4.556714 4.566847 4.735489 41 H 4.521909 3.892939 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115617 6.037964 43 H 4.440112 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180251 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817119 4.236187 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192128 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072042 8.467765 7.876912 11.882611 8.742271 29 C 6.522586 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047988 31 C 4.499300 6.780700 6.560072 11.429122 7.715331 32 H 7.056285 8.494510 7.725634 10.095578 8.029968 33 H 5.475624 7.186633 7.019935 11.443304 8.012803 34 H 2.475531 4.219775 3.209172 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676577 4.580872 2.144142 41 H 4.849163 7.104825 6.271757 9.807057 6.924387 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682423 8.600892 13.557677 9.809163 44 H 3.045359 4.662983 4.600178 9.537674 5.744831 45 H 2.630123 3.928243 3.453825 7.855848 4.313797 46 H 2.745225 4.783687 4.141557 8.473369 5.015238 47 H 2.699287 4.527006 4.395816 9.380744 5.560394 48 H 3.427759 5.713918 5.375401 10.150873 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054913 9.002525 7.889277 6.678353 27 C 8.708354 9.621408 9.373718 8.144678 7.051943 28 C 10.085302 11.002959 10.737484 9.490128 8.418092 29 C 10.820791 11.835270 11.697762 10.510043 9.360667 30 C 10.278918 11.387226 11.410096 10.320382 9.088979 31 C 8.922699 10.050319 10.128458 9.088312 7.828909 32 H 8.952204 9.515750 9.234411 8.341188 7.701059 33 H 8.978923 10.029568 10.217138 9.383601 8.255793 34 H 5.152269 6.030234 5.847309 4.707371 3.523089 35 H 6.801948 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235529 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289035 9.090343 8.710378 7.424912 6.429673 42 H 11.895425 12.901267 12.738037 11.530910 10.401180 43 H 10.988960 12.147509 12.255273 11.215596 9.954342 44 H 6.706750 7.877205 8.208343 7.448686 6.200790 45 H 5.307372 6.353993 6.568891 5.799377 4.633448 46 H 6.364361 7.339656 7.212904 6.060888 4.841213 47 H 6.750107 7.894860 8.043427 7.082306 5.781820 48 H 7.781497 8.868923 8.852976 7.736358 6.466799 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146344 5.145807 5.725046 6.274630 6.269680 33 H 3.384845 4.294082 4.722422 4.435526 3.549203 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235097 8.257746 9.529640 9.937891 9.111978 37 H 8.324839 9.154282 10.513494 11.134177 10.470006 38 H 10.034900 10.648227 12.030654 12.830836 12.334619 39 H 8.106720 8.179945 9.477240 10.591410 10.541754 40 H 5.850887 6.104220 7.452403 8.450279 8.274833 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360027 3.612579 4.717623 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664195 3.039434 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728715 0.000000 33 H 2.925711 4.152312 0.000000 34 H 4.416534 5.378308 5.239268 0.000000 35 H 2.802890 7.007233 4.400768 3.492133 0.000000 36 H 7.762253 9.341190 8.022047 5.255954 5.199291 37 H 9.095789 9.397668 9.049955 5.699026 6.827651 38 H 10.983219 10.334287 10.833373 7.059778 8.936284 39 H 9.382280 8.349259 9.756943 4.968011 8.038921 40 H 7.071503 7.170694 7.728520 2.697857 5.585442 41 H 3.358203 5.068150 4.992438 3.153528 4.414105 42 H 3.376697 6.959463 5.209161 6.904070 5.946091 43 H 2.129267 6.949334 3.779339 6.532674 4.528910 44 H 2.970169 5.152674 2.544657 3.532855 2.452072 45 H 4.131225 4.678892 3.707842 2.392756 3.254890 46 H 4.353083 7.437940 6.386803 2.556859 3.053972 47 H 4.501038 8.581257 6.690948 3.842507 2.509436 48 H 3.199726 7.599704 5.770397 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845897 10.140885 7.356129 5.430042 42 H 10.993071 12.212235 13.901592 11.573616 9.471829 43 H 9.607853 11.095345 13.061156 11.490804 9.186473 44 H 5.523339 6.715921 8.683766 7.987690 5.781711 45 H 4.825247 5.497343 7.203567 6.322960 4.276827 46 H 5.801265 6.804490 8.360307 6.285730 3.968431 47 H 5.430108 6.938913 8.819483 7.495944 5.128527 48 H 6.718458 8.073490 9.858032 7.989890 5.623928 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188005 4.651097 4.329902 47 H 4.721967 6.817005 6.074851 4.767970 4.905322 48 H 3.316997 5.104607 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769821361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371349319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000004725 0.000001703 2 9 0.000002556 0.000003765 0.000001746 3 9 -0.000002067 -0.000001708 -0.000000933 4 8 -0.000000863 -0.000001062 -0.000000509 5 7 0.000004013 -0.000001097 0.000000318 6 7 0.000003867 -0.000003090 -0.000000498 7 7 0.000006317 -0.000002538 0.000000102 8 7 -0.000001275 0.000000991 0.000000142 9 7 -0.000003340 -0.000006688 -0.000002895 10 6 0.000005280 -0.000003939 -0.000000569 11 6 0.000005486 -0.000000727 0.000000569 12 6 0.000002666 0.000000526 0.000000599 13 6 0.000000263 0.000000711 0.000000301 14 6 -0.000000901 0.000002745 0.000000830 15 6 -0.000003330 0.000002973 0.000000531 16 6 -0.000000798 0.000002650 0.000000825 17 6 -0.000000357 0.000003276 0.000001111 18 6 -0.000001037 0.000001307 0.000000278 19 6 -0.000003106 -0.000005225 -0.000002467 20 6 -0.000001518 -0.000000393 -0.000000369 21 6 -0.000000937 -0.000000295 -0.000000220 22 6 -0.000001337 -0.000001927 -0.000000926 23 6 -0.000002423 -0.000003685 -0.000001654 24 6 -0.000003101 -0.000003772 -0.000001755 25 6 -0.000002551 -0.000002169 -0.000001192 26 6 0.000000254 0.000000873 0.000000350 27 6 -0.000000903 -0.000000516 -0.000000333 28 6 -0.000000907 -0.000000346 -0.000000287 29 6 0.000000185 0.000001178 0.000000460 30 6 0.000001359 0.000002577 0.000001136 31 6 0.000001348 0.000002410 0.000001064 32 1 0.000005580 -0.000005619 -0.000001113 33 1 0.000005837 0.000000827 0.000001221 34 1 -0.000001108 -0.000001004 -0.000000535 35 1 -0.000000037 0.000004089 0.000001453 36 1 -0.000000050 0.000003886 0.000001385 37 1 -0.000000079 0.000001039 0.000000351 38 1 -0.000000953 -0.000001809 -0.000000812 39 1 -0.000003918 -0.000005111 -0.000002454 40 1 -0.000003066 -0.000002225 -0.000001285 41 1 -0.000001794 -0.000001728 -0.000000893 42 1 0.000000137 0.000001262 0.000000470 43 1 0.000002257 0.000003798 0.000001717 44 1 0.000003452 0.000001991 0.000001261 45 1 0.000002610 0.000000018 0.000000421 46 1 -0.000004184 0.000001583 -0.000000101 47 1 -0.000004138 0.000004356 0.000000892 48 1 -0.000003438 0.000003123 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006688 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000022 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.68D-11 DEPred=-1.44D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.16190506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 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-0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.933089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102070 6.705076 2 9 0 -1.702571 11.028466 3.033268 3 9 0 2.318839 9.176359 -0.076734 4 8 0 1.178288 8.316408 4.488239 5 7 0 1.080202 11.285404 4.982138 6 7 0 2.363775 11.070289 5.335513 7 7 0 2.163348 13.021399 4.213836 8 7 0 -0.479515 7.325989 6.511639 9 7 0 3.574655 4.013450 12.030592 10 6 0 2.969184 12.138495 4.854039 11 6 0 0.981863 12.445092 4.312201 12 6 0 0.046736 10.313282 5.239721 13 6 0 0.063704 9.133618 4.237822 14 6 0 -1.257052 8.317691 4.394704 15 6 0 -1.259681 7.087760 3.486266 16 6 0 -1.426512 7.894095 5.823190 17 6 0 -2.170215 7.374781 8.071376 18 6 0 -0.876676 7.028128 7.795303 19 6 0 2.819456 4.524343 11.314596 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207134 6.275967 10.079605 22 6 0 0.688121 5.664686 10.935349 23 6 0 1.889298 5.153218 10.433609 24 6 0 2.179046 5.260866 9.070835 25 6 0 1.273953 5.871874 8.223254 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220318 9.175153 1.993054 28 6 0 1.315271 9.632000 0.691720 29 6 0 0.419273 10.535666 0.152274 30 6 0 -0.609692 11.000297 0.959589 31 6 0 -0.701806 10.541712 2.258275 32 1 0 4.029089 12.288388 4.976029 33 1 0 0.044314 12.819361 3.936160 34 1 0 0.998555 7.859074 5.327151 35 1 0 -2.084888 8.972552 4.124020 36 1 0 -2.727207 7.231679 8.980916 37 1 0 -1.123448 6.682002 10.483726 38 1 0 0.467958 5.586130 11.989917 39 1 0 3.106847 4.864841 8.684378 40 1 0 1.491708 5.950101 7.168671 41 1 0 1.938781 8.470466 2.379796 42 1 0 0.529072 10.867667 -0.869148 43 1 0 -1.335775 11.712365 0.596519 44 1 0 -0.907788 10.831035 5.207133 45 1 0 0.197762 9.919865 6.242131 46 1 0 -0.407917 6.452238 3.720868 47 1 0 -2.174120 6.514481 3.626848 48 1 0 -1.195166 7.385554 2.441267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381503 3.407042 5.619117 3.011394 0.000000 6 N 6.197990 4.673034 5.734231 3.115624 1.348595 7 N 7.487621 4.506756 5.763463 4.814829 2.185673 8 N 2.551168 5.225253 7.393329 2.797032 4.522063 9 N 9.328763 12.570259 13.221954 9.008059 10.429973 10 C 7.361427 5.135433 5.788759 4.236681 2.076638 11 C 6.298617 3.293734 5.633372 4.137101 1.342893 12 C 3.966377 2.905167 5.892346 2.415086 1.442020 13 C 3.993396 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753262 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475705 4.993797 5.949922 18 C 2.538531 6.273897 8.763286 4.101124 5.465132 19 C 8.172122 11.460050 12.314799 7.979495 9.425337 20 C 3.975685 7.546538 9.492246 4.775284 6.240493 21 C 4.688788 8.629800 10.860204 6.111151 7.261947 22 C 6.060153 9.845223 11.672920 6.988356 8.196763 23 C 6.749431 10.108665 11.262214 6.771908 8.244809 24 C 6.283862 9.207843 9.951314 5.598039 7.363421 25 C 4.971694 7.898487 8.994510 4.464889 6.312581 26 C 5.203095 2.364142 3.615168 2.348882 2.871533 27 C 6.352062 3.613875 2.343239 2.639159 3.661614 28 C 7.502470 4.066980 1.343607 4.020336 4.603986 29 C 7.739049 3.611813 2.347022 4.929685 4.932192 30 C 6.831202 2.344210 3.602362 4.780325 4.372405 31 C 5.528746 1.356124 4.054720 3.668715 3.338871 32 H 8.279839 6.181719 6.175767 4.913413 3.114795 33 H 6.212960 2.659723 5.877776 4.676246 2.126066 34 H 4.143977 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358535 6.089392 3.348357 4.012910 36 H 2.442867 7.130217 10.549189 6.050924 6.849765 37 H 4.411151 8.645025 11.383957 6.626850 7.504322 38 H 6.754001 10.702886 12.724762 8.014622 9.053482 39 H 7.106636 9.646544 9.796286 5.765435 7.683586 40 H 4.914379 7.286616 7.974257 3.589201 5.780634 41 H 6.502118 4.497759 2.584041 2.246690 3.928513 42 H 8.762996 4.498326 2.586834 5.969255 5.892011 43 H 7.266496 2.557343 4.498978 5.744434 5.025226 44 H 3.697056 2.323004 6.408458 3.345425 2.051628 45 H 3.623204 3.890638 6.706700 2.570728 2.056935 46 H 4.224714 4.805287 5.410898 2.565157 5.211985 47 H 3.539185 4.577200 6.402250 3.902252 5.932043 48 H 4.648329 3.725417 4.679268 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685978 0.000000 9 N 9.802515 12.009855 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857526 0.000000 11 C 2.201574 1.318223 5.760066 11.721293 2.082555 12 C 2.439447 3.586973 3.289170 9.912116 3.467110 13 C 3.200929 4.418588 2.955140 9.963442 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692950 6.888726 3.133416 10.287259 6.727854 16 C 4.969136 6.462689 1.301350 8.865829 6.186786 17 C 6.457460 8.095966 2.300788 7.744513 7.710878 18 C 5.734994 7.614981 1.376318 6.843998 7.039711 19 C 8.877302 11.092845 6.465355 1.159306 9.986817 20 C 6.213902 8.285750 2.455674 5.377982 7.509306 21 C 7.218138 9.248096 3.729225 4.819468 8.471409 22 C 7.961565 10.073541 4.867494 3.501175 9.170375 23 C 7.824796 10.033391 5.070902 2.586476 9.005101 24 C 6.909135 9.155138 4.228730 3.501990 8.106014 25 C 6.045682 8.245129 2.849338 4.821078 7.314093 26 C 3.629072 4.166225 4.411394 11.314360 4.264337 27 C 4.008873 4.540351 5.169764 11.529886 4.474949 28 C 4.973213 4.961105 6.512327 12.854686 5.132529 29 C 5.561733 5.071188 7.179928 13.913669 5.583700 30 C 5.291041 4.729136 6.659035 13.743796 5.410231 31 C 4.375679 4.264055 5.336796 12.506179 4.771150 32 H 2.094341 2.144582 6.878299 10.883380 1.077380 33 H 3.224491 2.146679 6.089714 12.471055 3.140215 34 H 3.489383 5.407939 1.967710 8.146241 4.735046 35 H 5.065453 5.869304 3.314984 10.914990 6.008308 36 H 7.344521 8.953403 3.340411 7.705258 8.576528 37 H 7.610642 9.502762 4.075149 5.620155 8.843999 38 H 8.828998 10.891510 5.825490 3.482319 10.005516 39 H 7.090461 9.349083 4.862101 3.484374 8.221708 40 H 5.507930 7.693205 2.492083 5.632723 6.770279 41 H 3.959288 4.911733 4.922409 10.755415 4.542912 42 H 6.473408 5.757269 8.248440 14.921769 6.350120 43 H 6.046238 5.200232 7.413645 14.632965 6.069657 44 H 3.282811 3.900795 3.764373 10.636323 4.106706 45 H 2.614774 4.194880 2.694351 8.932829 3.811811 46 H 5.622788 7.071654 2.925230 9.532056 6.709874 47 H 6.653376 7.842076 3.442710 10.484584 7.719398 48 H 5.883875 6.795908 4.133235 11.228421 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055143 4.644129 4.772844 3.903955 4.683448 18 C 6.702959 4.263324 4.239466 3.656738 4.326436 19 C 10.730729 8.837641 8.883710 8.882134 9.192019 20 C 7.543905 5.242763 5.251221 4.912999 5.438429 21 C 8.528468 6.307840 6.508913 6.130992 6.725993 22 C 9.482946 7.379769 7.568371 7.321350 7.829936 23 C 9.563811 7.549687 7.587104 7.508780 7.869186 24 C 8.700054 6.689626 6.544531 6.558746 6.808068 25 C 7.654335 5.489412 5.290307 5.200558 5.507879 26 C 3.286689 2.527581 1.516864 2.516092 3.004560 27 C 4.015944 3.635035 2.525563 3.555352 3.568934 28 C 4.597013 4.770497 3.793369 4.696418 4.573076 29 C 4.611660 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824837 3.698118 4.708380 5.895257 34 H 4.697016 2.633769 1.919647 2.483455 3.013870 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920465 5.584584 5.822671 4.937016 5.689070 37 H 8.702485 6.484992 6.814034 6.306308 7.010538 38 H 10.308092 8.251578 8.534815 8.253747 8.806344 39 H 9.005092 7.135506 6.874229 7.026172 7.143410 40 H 7.113668 4.984591 4.556737 4.566844 4.735453 41 H 4.521895 3.892939 2.721754 3.781077 3.655997 42 H 5.435041 6.152907 5.413376 6.115616 6.037961 43 H 4.440116 5.042627 4.676277 5.094724 5.453751 44 H 2.641375 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173881 2.771185 2.157545 1.088315 47 H 6.752932 4.686625 3.498717 2.163836 1.088398 48 H 5.817111 4.236184 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261829 6.736604 27 C 4.828744 7.189093 6.532473 10.539375 7.366111 28 C 6.072041 8.467761 7.876908 11.882602 8.742265 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828405 8.133702 7.910525 12.685551 9.047989 31 C 4.499299 6.780695 6.560071 11.429128 7.715333 32 H 7.056279 8.494473 7.725618 10.095594 8.029961 33 H 5.475623 7.186626 7.019942 11.443341 8.012820 34 H 2.475527 4.219765 3.209165 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807045 6.924378 42 H 7.579831 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682420 8.600892 13.557683 9.809165 44 H 3.045360 4.662971 4.600185 9.537705 5.744848 45 H 2.630118 3.928218 3.453824 7.855879 4.313811 46 H 2.745222 4.783691 4.141546 8.473335 5.015218 47 H 2.699291 4.527025 4.395817 9.380720 5.560386 48 H 3.427760 5.713927 5.375397 10.150846 6.475447 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002526 7.889285 6.678362 27 C 8.708342 9.621396 9.373712 8.144679 7.051945 28 C 10.085290 11.002947 10.737477 9.490126 8.418092 29 C 10.820782 11.835262 11.697759 10.510045 9.360670 30 C 10.278913 11.387223 11.410098 10.320390 9.088987 31 C 8.922695 10.050318 10.128463 9.088323 7.828920 32 H 8.952166 9.515723 9.234421 8.341232 7.701096 33 H 8.978928 10.029581 10.217169 9.383646 8.255832 34 H 5.152255 6.030223 5.847306 4.707379 3.523098 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235532 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090326 8.710366 7.424908 6.429671 42 H 11.895416 12.901258 12.738032 11.530911 10.401181 43 H 10.988957 12.147509 12.255278 11.215607 9.954351 44 H 6.706754 7.877216 8.208371 7.448726 6.200827 45 H 5.307366 6.353997 6.568919 5.799424 4.633494 46 H 6.364347 7.339636 7.212873 6.060849 4.841176 47 H 6.750110 7.894856 8.043407 7.082273 5.781790 48 H 7.781490 8.868910 8.852952 7.736328 6.466772 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146362 5.145830 5.725078 6.274665 6.269710 33 H 3.384824 4.294054 4.722393 4.435499 3.549182 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948628 4.037522 36 H 7.235090 8.257740 9.529635 9.937886 9.111973 37 H 8.324824 9.154264 10.513478 11.134164 10.469995 38 H 10.034890 10.648211 12.030638 12.830824 12.334613 39 H 8.106734 8.179951 9.477243 10.591416 10.541767 40 H 5.850903 6.104231 7.452410 8.450287 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443954 4.433382 5.669106 6.124919 5.452025 46 H 3.360031 3.612583 4.717627 5.485753 5.324492 47 H 3.996328 4.612014 5.523564 5.913398 5.448326 48 H 2.664191 3.039429 3.796015 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728737 0.000000 33 H 2.925693 4.152312 0.000000 34 H 4.416534 5.378312 5.239263 0.000000 35 H 2.802889 7.007239 4.400764 3.492131 0.000000 36 H 7.762247 9.341143 8.022037 5.255942 5.199293 37 H 9.095778 9.397601 9.049942 5.699005 6.827653 38 H 10.983214 10.334240 10.833379 7.059763 8.936286 39 H 9.382297 8.349336 9.757001 4.968027 8.038922 40 H 7.071520 7.170764 7.728571 2.697884 5.585441 41 H 3.358203 5.068169 4.992411 3.153526 4.414105 42 H 3.376697 6.959502 5.209135 6.904069 5.946090 43 H 2.129267 6.949365 3.779324 6.532674 4.528908 44 H 2.970168 5.152673 2.544663 3.532860 2.452072 45 H 4.131226 4.678887 3.707847 2.392763 3.254886 46 H 4.353085 7.437949 6.386792 2.556852 3.053973 47 H 4.501033 8.581264 6.690937 3.842503 2.509434 48 H 3.199723 7.599713 5.770379 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466542 0.000000 41 H 8.178070 8.845876 10.140864 7.356131 5.430050 42 H 10.993067 12.212222 13.901580 11.573621 9.471836 43 H 9.607848 11.095337 13.061153 11.490820 9.186487 44 H 5.523322 6.715908 8.683770 7.987740 5.781759 45 H 4.825218 5.497315 7.203561 6.323022 4.276891 46 H 5.801271 6.804485 8.360291 6.285684 3.968383 47 H 5.430131 6.938930 8.819486 7.495901 5.128483 48 H 6.718470 8.073492 9.858023 7.989852 5.623892 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373234 6.437563 6.188006 4.651099 4.329902 47 H 4.721967 6.816998 6.074843 4.767970 4.905320 48 H 3.316992 5.104602 4.705759 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769676664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371204607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000013 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1644 1372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2994 2891. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 0.000004757 0.000001714 2 9 0.000002505 0.000003810 0.000001777 3 9 -0.000002015 -0.000001740 -0.000000974 4 8 -0.000000793 -0.000001187 -0.000000596 5 7 0.000004125 -0.000000968 0.000000196 6 7 0.000003978 -0.000003089 -0.000000442 7 7 0.000006485 -0.000002532 0.000000127 8 7 -0.000001426 0.000001043 0.000000327 9 7 -0.000003499 -0.000006599 -0.000002966 10 6 0.000005176 -0.000004004 -0.000000597 11 6 0.000005336 -0.000000728 0.000000623 12 6 0.000002599 0.000000333 0.000000594 13 6 0.000000183 0.000000840 0.000000325 14 6 -0.000000893 0.000002685 0.000000717 15 6 -0.000003311 0.000002990 0.000000636 16 6 -0.000000460 0.000002519 0.000000940 17 6 -0.000000318 0.000003182 0.000001034 18 6 -0.000000923 0.000001344 0.000000168 19 6 -0.000002517 -0.000005560 -0.000002072 20 6 -0.000001520 -0.000000408 -0.000000380 21 6 -0.000000983 -0.000000276 -0.000000403 22 6 -0.000001594 -0.000001844 -0.000000877 23 6 -0.000002627 -0.000003564 -0.000001755 24 6 -0.000003045 -0.000003712 -0.000002052 25 6 -0.000002720 -0.000002086 -0.000001165 26 6 0.000000394 0.000000821 0.000000474 27 6 -0.000000800 -0.000000580 -0.000000462 28 6 -0.000001134 -0.000000274 -0.000000101 29 6 0.000000325 0.000001134 0.000000420 30 6 0.000001440 0.000002586 0.000000991 31 6 0.000001197 0.000002496 0.000001107 32 1 0.000005578 -0.000005618 -0.000001155 33 1 0.000005786 0.000000897 0.000001268 34 1 -0.000001112 -0.000000988 -0.000000536 35 1 -0.000000107 0.000004143 0.000001446 36 1 -0.000000037 0.000003892 0.000001362 37 1 -0.000000070 0.000000998 0.000000359 38 1 -0.000000944 -0.000001852 -0.000000744 39 1 -0.000003851 -0.000005101 -0.000002424 40 1 -0.000003033 -0.000002208 -0.000001235 41 1 -0.000001798 -0.000001722 -0.000000900 42 1 0.000000116 0.000001263 0.000000515 43 1 0.000002243 0.000003813 0.000001735 44 1 0.000003433 0.000002060 0.000001215 45 1 0.000002592 -0.000000006 0.000000432 46 1 -0.000004186 0.000001599 -0.000000128 47 1 -0.000004162 0.000004317 0.000000917 48 1 -0.000003453 0.000003127 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006599 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000071 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.73D-11 DEPred=-7.93D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.16983533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27629 0.72371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 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2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 -0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A71 2.10354 0.00000 -0.00000 0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 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D25 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D26 -0.00611 0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13887 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01048 D29 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D30 1.24670 -0.00000 0.00000 -0.00000 0.00000 1.24671 D31 -2.92476 -0.00000 0.00000 -0.00000 0.00000 -2.92475 D32 -0.81384 0.00000 0.00000 -0.00000 0.00000 -0.81384 D33 -2.92812 -0.00000 0.00000 -0.00000 0.00000 -2.92812 D34 -0.81640 -0.00000 0.00000 -0.00000 0.00000 -0.81639 D35 1.29452 0.00000 0.00000 -0.00000 0.00000 1.29452 D36 -0.84438 0.00000 0.00000 -0.00000 0.00000 -0.84438 D37 1.26734 -0.00000 0.00000 -0.00000 0.00000 1.26735 D38 -2.90493 0.00000 0.00000 -0.00000 0.00000 -2.90493 D39 -0.97872 0.00000 0.00000 0.00000 0.00000 -0.97872 D40 1.14626 0.00000 0.00000 0.00000 0.00000 1.14626 D41 -3.07389 0.00000 0.00000 0.00000 0.00000 -3.07389 D42 -3.08209 0.00000 0.00000 0.00000 0.00000 -3.08208 D43 -0.95710 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-0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.562728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102044 6.705067 2 9 0 -1.702563 11.028476 3.033280 3 9 0 2.318826 9.176359 -0.076743 4 8 0 1.178284 8.316394 4.488228 5 7 0 1.080215 11.285392 4.982137 6 7 0 2.363791 11.070266 5.335492 7 7 0 2.163361 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013485 12.030610 10 6 0 2.969201 12.138473 4.854021 11 6 0 0.981874 12.445087 4.312213 12 6 0 0.046747 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259694 7.087764 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170225 7.374757 8.071366 18 6 0 -0.876680 7.028119 7.795300 19 6 0 2.819461 4.524371 11.314609 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207150 6.275948 10.079601 22 6 0 0.688107 5.664676 10.935349 23 6 0 1.889300 5.153236 10.433618 24 6 0 2.179061 5.260902 9.070848 25 6 0 1.273966 5.871901 8.223263 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993048 28 6 0 1.315262 9.632003 0.691716 29 6 0 0.419269 10.535677 0.152277 30 6 0 -0.609691 11.000311 0.959597 31 6 0 -0.701804 10.541720 2.258282 32 1 0 4.029108 12.288358 4.975998 33 1 0 0.044322 12.819367 3.936190 34 1 0 0.998555 7.859064 5.327143 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727221 7.231645 8.980903 37 1 0 -1.123475 6.681961 10.483716 38 1 0 0.467935 5.586106 11.989914 39 1 0 3.106874 4.864899 8.684397 40 1 0 1.491732 5.950142 7.168683 41 1 0 1.938772 8.470457 2.379785 42 1 0 0.529067 10.867683 -0.869144 43 1 0 -1.335771 11.712385 0.596533 44 1 0 -0.907775 10.831030 5.207142 45 1 0 0.197777 9.919851 6.242131 46 1 0 -0.407929 6.452240 3.720854 47 1 0 -2.174134 6.514487 3.626848 48 1 0 -1.195186 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648617 4.215631 4.783235 0.000000 5 N 5.381525 3.407038 5.619114 3.011397 0.000000 6 N 6.198016 4.673026 5.734213 3.115621 1.348595 7 N 7.487642 4.506749 5.763463 4.814834 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570249 13.221966 9.008061 10.429951 10 C 7.361453 5.135423 5.788743 4.236682 2.076638 11 C 6.298636 3.293731 5.633379 4.137108 1.342893 12 C 3.966397 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753249 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993804 5.949939 18 C 2.538531 6.273896 8.763290 4.101128 5.465135 19 C 8.172122 11.460040 12.314810 7.979497 9.425317 20 C 3.975685 7.546533 9.492252 4.775287 6.240487 21 C 4.688787 8.629799 10.860215 6.111162 7.261955 22 C 6.060152 9.845220 11.672932 6.988365 8.196763 23 C 6.749431 10.108656 11.262224 6.771910 8.244793 24 C 6.283863 9.207830 9.951320 5.598034 7.363389 25 C 4.971696 7.898475 8.994514 4.464883 6.312553 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020336 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932186 30 C 6.831207 2.344210 3.602362 4.780324 4.372399 31 C 5.528752 1.356124 4.054720 3.668715 3.338866 32 H 8.279866 6.181708 6.175742 4.913412 3.114795 33 H 6.212975 2.659726 5.877798 4.676257 2.126066 34 H 4.143985 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130222 10.549192 6.050932 6.849786 37 H 4.411149 8.645029 11.383969 6.626865 7.504346 38 H 6.753999 10.702885 12.724776 8.014634 9.053491 39 H 7.106638 9.646527 9.796289 5.765423 7.683541 40 H 4.914381 7.286601 7.974256 3.589183 5.780591 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892005 43 H 7.266502 2.557343 4.498978 5.744434 5.025219 44 H 3.697076 2.323005 6.408458 3.345426 2.051628 45 H 3.623231 3.890639 6.706699 2.570729 2.056936 46 H 4.224705 4.805286 5.410894 2.565153 5.211984 47 H 3.539162 4.577204 6.402253 3.902250 5.932043 48 H 4.648315 3.725418 4.679273 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685972 0.000000 9 N 9.802498 12.009830 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857506 0.000000 11 C 2.201574 1.318223 5.760058 11.721267 2.082555 12 C 2.439447 3.586973 3.289160 9.912097 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463627 10.008934 5.715818 15 C 5.692945 6.888727 3.133425 10.287278 6.727851 16 C 4.969140 6.462692 1.301350 8.865830 6.186790 17 C 6.457484 8.095983 2.300788 7.744513 7.710902 18 C 5.735003 7.614984 1.376318 6.843999 7.039718 19 C 8.877287 11.092823 6.465357 1.159306 9.986800 20 C 6.213903 8.285745 2.455675 5.377983 7.509306 21 C 7.218157 9.248106 3.729225 4.819468 8.471428 22 C 7.961577 10.073544 4.867495 3.501175 9.170386 23 C 7.824785 10.033373 5.070904 2.586476 9.005089 24 C 6.909104 9.155104 4.228731 3.501991 8.105981 25 C 6.045654 8.245100 2.849338 4.821079 7.314064 26 C 3.629060 4.166224 4.411393 11.314359 4.264328 27 C 4.008858 4.540352 5.169765 11.529892 4.474937 28 C 4.973195 4.961103 6.512329 12.854694 5.132513 29 C 5.561715 5.071182 7.179929 13.913672 5.583682 30 C 5.291025 4.729128 6.659035 13.743794 5.410214 31 C 4.375667 4.264050 5.336795 12.506175 4.771138 32 H 2.094341 2.144582 6.878296 10.883364 1.077380 33 H 3.224491 2.146679 6.089706 12.471026 3.140215 34 H 3.489378 5.407939 1.967711 8.146243 4.735043 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344551 8.953425 3.340411 7.705257 8.576557 37 H 7.610680 9.502789 4.075150 5.620154 8.844036 38 H 8.829021 10.891522 5.825491 3.482319 10.005539 39 H 7.090409 9.349033 4.862102 3.484376 8.221655 40 H 5.507880 7.693160 2.492084 5.632723 6.770230 41 H 3.959274 4.911737 4.922412 10.755425 4.542903 42 H 6.473389 5.757262 8.248441 14.921773 6.350100 43 H 6.046223 5.200222 7.413643 14.632960 6.069640 44 H 3.282812 3.900794 3.764361 10.636300 4.106706 45 H 2.614779 4.194881 2.694339 8.932805 3.811814 46 H 5.622780 7.071653 2.925244 9.532082 6.709868 47 H 6.653372 7.842077 3.442717 10.484602 7.719395 48 H 5.883871 6.795911 4.133244 11.228443 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549846 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644142 4.772850 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730705 8.837623 8.883707 8.882138 9.192036 20 C 7.543897 5.242755 5.251221 4.913001 5.438437 21 C 8.528471 6.307843 6.508918 6.130994 6.725997 22 C 9.482942 7.379766 7.568375 7.321352 7.829944 23 C 9.563791 7.549671 7.587101 7.508783 7.869201 24 C 8.700021 6.689599 6.544523 6.558749 6.808089 25 C 7.654306 5.489386 5.290298 5.200561 5.507898 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525562 3.555352 3.568935 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565509 33 H 1.077258 2.824838 3.698127 4.708385 5.895266 34 H 4.697017 2.633766 1.919647 2.483457 3.013874 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584600 5.822678 4.937015 5.689062 37 H 8.702503 6.485007 6.814045 6.306309 7.010535 38 H 10.308096 8.251581 8.534821 8.253749 8.806349 39 H 9.005046 7.135470 6.874216 7.026175 7.143435 40 H 7.113627 4.984554 4.556721 4.566847 4.735479 41 H 4.521904 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453754 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532476 10.539380 7.366115 28 C 6.072041 8.467764 7.876911 11.882609 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056283 8.494499 7.725629 10.095581 8.029965 33 H 5.475624 7.186632 7.019937 11.443314 8.012807 34 H 2.475530 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807054 6.924385 42 H 7.579832 9.970929 9.580760 13.925780 10.588269 43 H 6.473448 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662981 4.600180 9.537683 5.744836 45 H 2.630121 3.928236 3.453825 7.855856 4.313801 46 H 2.745225 4.783689 4.141554 8.473361 5.015233 47 H 2.699288 4.527011 4.395816 9.380737 5.560391 48 H 3.427760 5.713920 5.375400 10.150866 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002525 7.889280 6.678356 27 C 8.708350 9.621404 9.373716 8.144679 7.051944 28 C 10.085298 11.002955 10.737482 9.490128 8.418092 29 C 10.820788 11.835267 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320384 9.088981 31 C 8.922698 10.050319 10.128460 9.088315 7.828913 32 H 8.952191 9.515740 9.234412 8.341200 7.701069 33 H 8.978924 10.029570 10.217146 9.383614 8.255804 34 H 5.152265 6.030231 5.847308 4.707373 3.523092 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289030 9.090338 8.710375 7.424911 6.429673 42 H 11.895422 12.901264 12.738036 11.530911 10.401181 43 H 10.988959 12.147509 12.255274 11.215600 9.954345 44 H 6.706751 7.877208 8.208351 7.448698 6.200801 45 H 5.307370 6.353993 6.568899 5.799390 4.633462 46 H 6.364358 7.339652 7.212896 6.060877 4.841203 47 H 6.750108 7.894858 8.043420 7.082296 5.781811 48 H 7.781496 8.868920 8.852970 7.736351 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145813 5.725055 6.274640 6.269689 33 H 3.384839 4.294073 4.722413 4.435518 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235096 8.257744 9.529639 9.937890 9.111977 37 H 8.324834 9.154276 10.513489 11.134173 10.470003 38 H 10.034897 10.648222 12.030649 12.830832 12.334617 39 H 8.106724 8.179947 9.477241 10.591412 10.541758 40 H 5.850892 6.104224 7.452406 8.450282 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378309 5.239267 0.000000 35 H 2.802890 7.007235 4.400768 3.492132 0.000000 36 H 7.762252 9.341177 8.022045 5.255951 5.199292 37 H 9.095786 9.397647 9.049950 5.699020 6.827651 38 H 10.983217 10.334271 10.833374 7.059774 8.936284 39 H 9.382285 8.349280 9.756959 4.968016 8.038921 40 H 7.071508 7.170714 7.728536 2.697865 5.585442 41 H 3.358203 5.068155 4.992430 3.153527 4.414105 42 H 3.376697 6.959474 5.209153 6.904070 5.946091 43 H 2.129267 6.949344 3.779334 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254889 46 H 4.353083 7.437941 6.386800 2.556857 3.053972 47 H 4.501037 8.581259 6.690945 3.842505 2.509436 48 H 3.199726 7.599707 5.770393 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845890 10.140879 7.356130 5.430044 42 H 10.993071 12.212231 13.901588 11.573618 9.471832 43 H 9.607852 11.095342 13.061155 11.490809 9.186478 44 H 5.523335 6.715916 8.683767 7.987705 5.781725 45 H 4.825239 5.497334 7.203564 6.322978 4.276846 46 H 5.801267 6.804490 8.360303 6.285718 3.968418 47 H 5.430113 6.938917 8.819484 7.495931 5.128513 48 H 6.718461 8.073491 9.858030 7.989880 5.623919 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188005 4.651097 4.329902 47 H 4.721967 6.817005 6.074850 4.767971 4.905321 48 H 3.316997 5.104607 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769682174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371210133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000010 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3129 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004714 0.000001668 2 9 0.000002601 0.000003743 0.000001709 3 9 -0.000002001 -0.000001736 -0.000000981 4 8 -0.000000875 -0.000001078 -0.000000509 5 7 0.000003960 -0.000000967 0.000000210 6 7 0.000003864 -0.000003141 -0.000000450 7 7 0.000006263 -0.000002547 0.000000077 8 7 -0.000001305 0.000001027 0.000000055 9 7 -0.000003375 -0.000006670 -0.000002917 10 6 0.000005352 -0.000003908 -0.000000572 11 6 0.000005450 -0.000000784 0.000000645 12 6 0.000002646 0.000000494 0.000000598 13 6 0.000000255 0.000000797 0.000000243 14 6 -0.000000924 0.000002728 0.000000865 15 6 -0.000003323 0.000002968 0.000000527 16 6 -0.000000825 0.000002687 0.000000752 17 6 -0.000000358 0.000003266 0.000001106 18 6 -0.000001062 0.000001280 0.000000420 19 6 -0.000002966 -0.000005308 -0.000002366 20 6 -0.000001515 -0.000000391 -0.000000388 21 6 -0.000000912 -0.000000310 -0.000000217 22 6 -0.000001381 -0.000001909 -0.000000915 23 6 -0.000002527 -0.000003631 -0.000001683 24 6 -0.000003072 -0.000003776 -0.000001809 25 6 -0.000002577 -0.000002157 -0.000001181 26 6 0.000000190 0.000000947 0.000000302 27 6 -0.000000990 -0.000000491 -0.000000233 28 6 -0.000000919 -0.000000350 -0.000000259 29 6 0.000000152 0.000001215 0.000000426 30 6 0.000001320 0.000002563 0.000001236 31 6 0.000001448 0.000002319 0.000001110 32 1 0.000005594 -0.000005623 -0.000001111 33 1 0.000005883 0.000000807 0.000001235 34 1 -0.000001083 -0.000001006 -0.000000533 35 1 -0.000000021 0.000004067 0.000001468 36 1 -0.000000053 0.000003889 0.000001388 37 1 -0.000000083 0.000001039 0.000000353 38 1 -0.000000943 -0.000001813 -0.000000817 39 1 -0.000003904 -0.000005118 -0.000002448 40 1 -0.000003056 -0.000002226 -0.000001296 41 1 -0.000001773 -0.000001739 -0.000000909 42 1 0.000000141 0.000001264 0.000000456 43 1 0.000002261 0.000003800 0.000001702 44 1 0.000003499 0.000001976 0.000001264 45 1 0.000002606 0.000000034 0.000000410 46 1 -0.000004197 0.000001586 -0.000000108 47 1 -0.000004136 0.000004351 0.000000890 48 1 -0.000003445 0.000003117 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006670 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000027 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 6.37D-12 DEPred=-2.56D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.13479662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.346752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102075 6.705078 2 9 0 -1.702573 11.028463 3.033265 3 9 0 2.318842 9.176360 -0.076733 4 8 0 1.178289 8.316411 4.488240 5 7 0 1.080199 11.285407 4.982138 6 7 0 2.363771 11.070294 5.335518 7 7 0 2.163346 13.021400 4.213836 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013441 12.030589 10 6 0 2.969181 12.138499 4.854044 11 6 0 0.981862 12.445092 4.312198 12 6 0 0.046734 10.313284 5.239720 13 6 0 0.063704 9.133619 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259678 7.087759 3.486267 16 6 0 -1.426511 7.894096 5.823190 17 6 0 -2.170213 7.374786 8.071378 18 6 0 -0.876675 7.028129 7.795304 19 6 0 2.819455 4.524337 11.314593 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207130 6.275972 10.079606 22 6 0 0.688124 5.664690 10.935349 23 6 0 1.889297 5.153214 10.433607 24 6 0 2.179042 5.260857 9.070832 25 6 0 1.273950 5.871867 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175154 1.993055 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535664 0.152273 30 6 0 -0.609693 11.000295 0.959587 31 6 0 -0.701806 10.541711 2.258273 32 1 0 4.029085 12.288394 4.976038 33 1 0 0.044313 12.819360 3.936153 34 1 0 0.998556 7.859077 5.327152 35 1 0 -2.084888 8.972550 4.124019 36 1 0 -2.727204 7.231686 8.980919 37 1 0 -1.123441 6.682013 10.483728 38 1 0 0.467964 5.586138 11.989918 39 1 0 3.106840 4.864827 8.684373 40 1 0 1.491703 5.950090 7.168668 41 1 0 1.938784 8.470469 2.379798 42 1 0 0.529072 10.867665 -0.869149 43 1 0 -1.335777 11.712361 0.596516 44 1 0 -0.907791 10.831036 5.207131 45 1 0 0.197758 9.919867 6.242131 46 1 0 -0.407912 6.452238 3.720870 47 1 0 -2.174116 6.514478 3.626849 48 1 0 -1.195162 7.385551 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381498 3.407044 5.619118 3.011393 0.000000 6 N 6.197984 4.673037 5.734236 3.115625 1.348595 7 N 7.487616 4.506758 5.763462 4.814827 2.185673 8 N 2.551168 5.225254 7.393329 2.797033 4.522065 9 N 9.328763 12.570262 13.221952 9.008060 10.429978 10 C 7.361421 5.135436 5.788763 4.236681 2.076638 11 C 6.298613 3.293736 5.633369 4.137098 1.342893 12 C 3.966372 2.905167 5.892346 2.415086 1.442020 13 C 3.993394 2.856768 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753265 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205253 7.104995 2.957267 4.300227 17 C 1.712111 6.241043 9.475705 4.993796 5.949918 18 C 2.538531 6.273898 8.763285 4.101123 5.465132 19 C 8.172122 11.460052 12.314797 7.979496 9.425341 20 C 3.975685 7.546539 9.492245 4.775284 6.240494 21 C 4.688788 8.629800 10.860202 6.111150 7.261944 22 C 6.060153 9.845224 11.672917 6.988354 8.196761 23 C 6.749431 10.108667 11.262213 6.771908 8.244813 24 C 6.283861 9.207846 9.951314 5.598041 7.363428 25 C 4.971694 7.898490 8.994510 4.464892 6.312588 26 C 5.203094 2.364142 3.615169 2.348882 2.871534 27 C 6.352061 3.613875 2.343240 2.639159 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739048 3.611813 2.347022 4.929685 4.932193 30 C 6.831200 2.344210 3.602362 4.780325 4.372407 31 C 5.528744 1.356124 4.054720 3.668715 3.338872 32 H 8.279832 6.181722 6.175773 4.913413 3.114795 33 H 6.212957 2.659723 5.877771 4.676243 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358535 6.089392 3.348357 4.012910 36 H 2.442867 7.130215 10.549189 6.050923 6.849760 37 H 4.411152 8.645023 11.383954 6.626846 7.504316 38 H 6.754001 10.702886 12.724759 8.014619 9.053479 39 H 7.106636 9.646549 9.796287 5.765438 7.683597 40 H 4.914378 7.286620 7.974259 3.589206 5.780645 41 H 6.502118 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586835 5.969255 5.892013 43 H 7.266495 2.557342 4.498978 5.744434 5.025228 44 H 3.697052 2.323004 6.408457 3.345425 2.051628 45 H 3.623198 3.890638 6.706701 2.570729 2.056935 46 H 4.224717 4.805287 5.410898 2.565157 5.211985 47 H 3.539189 4.577200 6.402250 3.902253 5.932043 48 H 4.648331 3.725417 4.679268 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685979 0.000000 9 N 9.802519 12.009860 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857530 0.000000 11 C 2.201574 1.318223 5.760068 11.721299 2.082555 12 C 2.439447 3.586973 3.289172 9.912121 3.467110 13 C 3.200930 4.418587 2.955141 9.963443 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692951 6.888726 3.133414 10.287255 6.727855 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457454 8.095962 2.300788 7.744513 7.710873 18 C 5.734991 7.614981 1.376318 6.843998 7.039708 19 C 8.877305 11.092850 6.465355 1.159306 9.986820 20 C 6.213901 8.285751 2.455674 5.377982 7.509305 21 C 7.218131 9.248092 3.729224 4.819468 8.471403 22 C 7.961561 10.073540 4.867494 3.501175 9.170371 23 C 7.824798 10.033394 5.070902 2.586476 9.005103 24 C 6.909142 9.155145 4.228730 3.501991 8.106021 25 C 6.045689 8.245136 2.849338 4.821079 7.314099 26 C 3.629075 4.166225 4.411394 11.314361 4.264340 27 C 4.008877 4.540350 5.169764 11.529886 4.474952 28 C 4.973218 4.961105 6.512327 12.854686 5.132533 29 C 5.561738 5.071190 7.179928 13.913669 5.583705 30 C 5.291046 4.729138 6.659035 13.743797 5.410235 31 C 4.375683 4.264057 5.336797 12.506181 4.771154 32 H 2.094341 2.144582 6.878299 10.883383 1.077380 33 H 3.224491 2.146679 6.089716 12.471062 3.140215 34 H 3.489383 5.407938 1.967710 8.146242 4.735045 35 H 5.065454 5.869305 3.314984 10.914990 6.008309 36 H 7.344513 8.953398 3.340411 7.705258 8.576521 37 H 7.610632 9.502754 4.075149 5.620155 8.843988 38 H 8.828991 10.891506 5.825490 3.482319 10.005509 39 H 7.090473 9.349095 4.862102 3.484374 8.221720 40 H 5.507942 7.693216 2.492084 5.632723 6.770291 41 H 3.959291 4.911731 4.922409 10.755414 4.542913 42 H 6.473413 5.757271 8.248440 14.921769 6.350126 43 H 6.046242 5.200235 7.413645 14.632967 6.069662 44 H 3.282810 3.900796 3.764375 10.636329 4.106706 45 H 2.614773 4.194880 2.694353 8.932835 3.811810 46 H 5.622789 7.071653 2.925228 9.532050 6.709874 47 H 6.653377 7.842076 3.442708 10.484578 7.719399 48 H 5.883878 6.795908 4.133234 11.228417 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644126 4.772842 3.903955 4.683449 18 C 6.702959 4.263324 4.239466 3.656738 4.326435 19 C 10.730734 8.837646 8.883712 8.882134 9.192015 20 C 7.543907 5.242765 5.251222 4.912999 5.438427 21 C 8.528466 6.307839 6.508912 6.130992 6.725992 22 C 9.482946 7.379770 7.568371 7.321349 7.829934 23 C 9.563816 7.549691 7.587105 7.508780 7.869183 24 C 8.700062 6.689632 6.544534 6.558746 6.808063 25 C 7.654341 5.489418 5.290309 5.200558 5.507875 26 C 3.286687 2.527581 1.516864 2.516092 3.004560 27 C 4.015941 3.635035 2.525563 3.555352 3.568934 28 C 4.597011 4.770497 3.793369 4.696418 4.573076 29 C 4.611659 5.105913 4.334036 5.072246 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698116 4.708379 5.895255 34 H 4.697015 2.633770 1.919648 2.483455 3.013869 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920462 5.584581 5.822670 4.937016 5.689072 37 H 8.702480 6.484987 6.814032 6.306307 7.010538 38 H 10.308090 8.251577 8.534813 8.253747 8.806343 39 H 9.005103 7.135515 6.874234 7.026171 7.143404 40 H 7.113678 4.984600 4.556742 4.566843 4.735447 41 H 4.521892 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152908 5.413376 6.115615 6.037961 43 H 4.440117 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180246 4.173881 2.771185 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236184 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072040 8.467760 7.876908 11.882602 8.742264 29 C 6.522584 8.911161 8.508713 12.903268 9.519750 30 C 5.828404 8.133701 7.910524 12.685552 9.047989 31 C 4.499299 6.780694 6.560071 11.429129 7.715333 32 H 7.056277 8.494466 7.725614 10.095597 8.029959 33 H 5.475623 7.186625 7.019943 11.443347 8.012823 34 H 2.475527 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719394 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580873 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579830 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557685 9.809166 44 H 3.045360 4.662970 4.600186 9.537710 5.744851 45 H 2.630116 3.928214 3.453824 7.855884 4.313813 46 H 2.745223 4.783692 4.141545 8.473331 5.015215 47 H 2.699291 4.527027 4.395816 9.380715 5.560383 48 H 3.427760 5.713928 5.375396 10.150842 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678364 27 C 8.708340 9.621394 9.373711 8.144680 7.051946 28 C 10.085288 11.002945 10.737476 9.490127 8.418092 29 C 10.820781 11.835260 11.697759 10.510046 9.360671 30 C 10.278912 11.387222 11.410099 10.320392 9.088988 31 C 8.922694 10.050317 10.128465 9.088325 7.828922 32 H 8.952159 9.515717 9.234421 8.341239 7.701102 33 H 8.978928 10.029583 10.217175 9.383654 8.255839 34 H 5.152254 6.030222 5.847307 4.707381 3.523101 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090324 8.710365 7.424909 6.429672 42 H 11.895414 12.901257 12.738032 11.530912 10.401182 43 H 10.988956 12.147509 12.255279 11.215609 9.954353 44 H 6.706754 7.877218 8.208375 7.448733 6.200834 45 H 5.307365 6.353998 6.568924 5.799432 4.633501 46 H 6.364346 7.339634 7.212868 6.060843 4.841171 47 H 6.750110 7.894854 8.043402 7.082266 5.781784 48 H 7.781489 8.868908 8.852949 7.736323 6.466768 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146366 5.145834 5.725084 6.274672 6.269716 33 H 3.384820 4.294049 4.722388 4.435494 3.549179 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235089 8.257739 9.529635 9.937886 9.111972 37 H 8.324822 9.154261 10.513475 11.134161 10.469993 38 H 10.034888 10.648209 12.030636 12.830823 12.334611 39 H 8.106737 8.179953 9.477245 10.591418 10.541770 40 H 5.850907 6.104233 7.452412 8.450289 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173841 5.234494 4.261354 45 H 3.443954 4.433382 5.669106 6.124920 5.452025 46 H 3.360031 3.612583 4.717627 5.485753 5.324492 47 H 3.996328 4.612014 5.523564 5.913399 5.448326 48 H 2.664192 3.039429 3.796016 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728741 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378312 5.239262 0.000000 35 H 2.802889 7.007240 4.400765 3.492131 0.000000 36 H 7.762246 9.341135 8.022036 5.255941 5.199293 37 H 9.095776 9.397589 9.049939 5.699002 6.827652 38 H 10.983213 10.334231 10.833379 7.059761 8.936286 39 H 9.382300 8.349349 9.757011 4.968031 8.038922 40 H 7.071523 7.170776 7.728580 2.697889 5.585441 41 H 3.358203 5.068173 4.992406 3.153526 4.414105 42 H 3.376697 6.959509 5.209130 6.904069 5.946090 43 H 2.129267 6.949372 3.779322 6.532674 4.528908 44 H 2.970168 5.152673 2.544664 3.532861 2.452072 45 H 4.131226 4.678886 3.707847 2.392765 3.254885 46 H 4.353085 7.437950 6.386790 2.556851 3.053973 47 H 4.501033 8.581265 6.690936 3.842502 2.509434 48 H 3.199723 7.599716 5.770377 3.655811 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845873 10.140862 7.356132 5.430052 42 H 10.993067 12.212220 13.901578 11.573623 9.471838 43 H 9.607847 11.095335 13.061152 11.490823 9.186490 44 H 5.523320 6.715905 8.683770 7.987749 5.781768 45 H 4.825213 5.497310 7.203560 6.323033 4.276903 46 H 5.801272 6.804485 8.360289 6.285676 3.968375 47 H 5.430134 6.938932 8.819485 7.495892 5.128473 48 H 6.718471 8.073492 9.858021 7.989846 5.623887 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713562 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373234 6.437563 6.188006 4.651099 4.329901 47 H 4.721968 6.816998 6.074843 4.767970 4.905319 48 H 3.316993 5.104602 4.705759 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769417196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370945142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000012 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2007 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2531 2462. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000004747 0.000001707 2 9 0.000002505 0.000003805 0.000001770 3 9 -0.000002004 -0.000001741 -0.000000980 4 8 -0.000000801 -0.000001166 -0.000000583 5 7 0.000004174 -0.000000943 0.000000173 6 7 0.000003915 -0.000003090 -0.000000441 7 7 0.000006466 -0.000002498 0.000000098 8 7 -0.000001362 0.000001049 0.000000198 9 7 -0.000003457 -0.000006626 -0.000002932 10 6 0.000005201 -0.000004018 -0.000000570 11 6 0.000005332 -0.000000790 0.000000656 12 6 0.000002642 0.000000358 0.000000599 13 6 0.000000179 0.000000791 0.000000294 14 6 -0.000000906 0.000002699 0.000000779 15 6 -0.000003324 0.000003001 0.000000627 16 6 -0.000000555 0.000002539 0.000000924 17 6 -0.000000391 0.000003217 0.000001018 18 6 -0.000000969 0.000001337 0.000000254 19 6 -0.000002774 -0.000005392 -0.000002304 20 6 -0.000001499 -0.000000410 -0.000000376 21 6 -0.000000974 -0.000000290 -0.000000310 22 6 -0.000001420 -0.000001912 -0.000000932 23 6 -0.000002547 -0.000003617 -0.000001705 24 6 -0.000003060 -0.000003755 -0.000001842 25 6 -0.000002631 -0.000002130 -0.000001171 26 6 0.000000396 0.000000823 0.000000460 27 6 -0.000000819 -0.000000573 -0.000000427 28 6 -0.000001097 -0.000000304 -0.000000084 29 6 0.000000298 0.000001159 0.000000397 30 6 0.000001403 0.000002597 0.000001019 31 6 0.000001217 0.000002485 0.000001118 32 1 0.000005583 -0.000005612 -0.000001148 33 1 0.000005788 0.000000895 0.000001248 34 1 -0.000001111 -0.000000986 -0.000000540 35 1 -0.000000090 0.000004127 0.000001445 36 1 -0.000000038 0.000003896 0.000001375 37 1 -0.000000079 0.000001019 0.000000352 38 1 -0.000000952 -0.000001830 -0.000000773 39 1 -0.000003897 -0.000005093 -0.000002435 40 1 -0.000003046 -0.000002210 -0.000001264 41 1 -0.000001795 -0.000001715 -0.000000913 42 1 0.000000120 0.000001263 0.000000501 43 1 0.000002250 0.000003805 0.000001728 44 1 0.000003407 0.000002061 0.000001220 45 1 0.000002588 -0.000000006 0.000000436 46 1 -0.000004178 0.000001590 -0.000000125 47 1 -0.000004153 0.000004321 0.000000911 48 1 -0.000003452 0.000003123 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006626 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000044 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.55D-13 DEPred=-6.35D-12 R=-7.17D-02 Trust test=-7.17D-02 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.41383588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 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-0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.872075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102018 6.705056 2 9 0 -1.702558 11.028484 3.033291 3 9 0 2.318815 9.176363 -0.076751 4 8 0 1.178280 8.316381 4.488218 5 7 0 1.080227 11.285380 4.982137 6 7 0 2.363806 11.070243 5.335476 7 7 0 2.163374 13.021376 4.213842 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574667 4.013521 12.030627 10 6 0 2.969216 12.138451 4.854007 11 6 0 0.981885 12.445082 4.312225 12 6 0 0.046757 10.313263 5.239725 13 6 0 0.063704 9.133607 4.237817 14 6 0 -1.257059 8.317692 4.394701 15 6 0 -1.259707 7.087767 3.486255 16 6 0 -1.426517 7.894086 5.823185 17 6 0 -2.170235 7.374732 8.071356 18 6 0 -0.876685 7.028111 7.795296 19 6 0 2.819466 4.524399 11.314622 20 6 0 0.069473 6.386037 8.712874 21 6 0 -0.207162 6.275935 10.079598 22 6 0 0.688097 5.664673 10.935350 23 6 0 1.889303 5.153254 10.433626 24 6 0 2.179073 5.260933 9.070859 25 6 0 1.273976 5.871922 8.223270 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220305 9.175149 1.993042 28 6 0 1.315255 9.632008 0.691713 29 6 0 0.419265 10.535690 0.152281 30 6 0 -0.609690 11.000325 0.959606 31 6 0 -0.701802 10.541727 2.258288 32 1 0 4.029126 12.288329 4.975972 33 1 0 0.044330 12.819372 3.936218 34 1 0 0.998554 7.859055 5.327135 35 1 0 -2.084891 8.972563 4.124028 36 1 0 -2.727234 7.231612 8.980890 37 1 0 -1.123497 6.681932 10.483708 38 1 0 0.467917 5.586093 11.989912 39 1 0 3.106896 4.864947 8.684414 40 1 0 1.491750 5.950173 7.168693 41 1 0 1.938763 8.470451 2.379774 42 1 0 0.529063 10.867701 -0.869139 43 1 0 -1.335767 11.712405 0.596547 44 1 0 -0.907763 10.831025 5.207150 45 1 0 0.197789 9.919837 6.242131 46 1 0 -0.407940 6.452242 3.720838 47 1 0 -2.174144 6.514489 3.626848 48 1 0 -1.195208 7.385567 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648623 4.215631 4.783234 0.000000 5 N 5.381546 3.407035 5.619110 3.011399 0.000000 6 N 6.198040 4.673020 5.734196 3.115618 1.348595 7 N 7.487663 4.506745 5.763461 4.814839 2.185673 8 N 2.551168 5.225245 7.393336 2.797032 4.522048 9 N 9.328763 12.570238 13.221979 9.008064 10.429927 10 C 7.361476 5.135417 5.788727 4.236682 2.076638 11 C 6.298654 3.293730 5.633385 4.137114 1.342892 12 C 3.966417 2.905167 5.892343 2.415088 1.442021 13 C 3.993412 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753237 3.991309 5.464711 2.908126 5.033180 16 C 1.731540 4.205254 7.104998 2.957269 4.300233 17 C 1.712111 6.241052 9.475711 4.993811 5.949954 18 C 2.538531 6.273894 8.763295 4.101133 5.465136 19 C 8.172123 11.460030 12.314821 7.979500 9.425295 20 C 3.975686 7.546528 9.492259 4.775291 6.240480 21 C 4.688786 8.629796 10.860224 6.111170 7.261957 22 C 6.060152 9.845214 11.672942 6.988372 8.196759 23 C 6.749431 10.108647 11.262234 6.771913 8.244774 24 C 6.283864 9.207819 9.951326 5.598031 7.363360 25 C 4.971697 7.898466 8.994519 4.464880 6.312528 26 C 5.203106 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343240 2.639157 3.661609 28 C 7.502474 4.066980 1.343608 4.020334 4.603978 29 C 7.739056 3.611814 2.347022 4.929684 4.932181 30 C 6.831211 2.344210 3.602363 4.780324 4.372394 31 C 5.528758 1.356124 4.054720 3.668715 3.338862 32 H 8.279891 6.181700 6.175719 4.913409 3.114795 33 H 6.212990 2.659732 5.877816 4.676268 2.126067 34 H 4.143992 4.754263 5.716676 0.972230 3.444619 35 H 2.843828 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130227 10.549196 6.050940 6.849805 37 H 4.411147 8.645030 11.383980 6.626877 7.504360 38 H 6.753998 10.702881 12.724788 8.014644 9.053492 39 H 7.106639 9.646514 9.796295 5.765415 7.683502 40 H 4.914384 7.286590 7.974258 3.589171 5.780555 41 H 6.502123 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892000 43 H 7.266507 2.557343 4.498979 5.744433 5.025214 44 H 3.697096 2.323005 6.408457 3.345426 2.051627 45 H 3.623254 3.890639 6.706697 2.570729 2.056937 46 H 4.224698 4.805284 5.410888 2.565147 5.211980 47 H 3.539139 4.577211 6.402258 3.902246 5.932044 48 H 4.648302 3.725420 4.679281 3.269542 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685965 0.000000 9 N 9.802477 12.009802 7.607109 0.000000 10 C 1.318864 1.356005 6.148271 10.857483 0.000000 11 C 2.201574 1.318223 5.760050 11.721240 2.082555 12 C 2.439448 3.586974 3.289150 9.912077 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225018 14 C 4.644594 5.818652 2.463629 10.008938 5.715816 15 C 5.692940 6.888728 3.133433 10.287296 6.727847 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457505 8.095998 2.300788 7.744513 7.710922 18 C 5.735009 7.614985 1.376318 6.843999 7.039723 19 C 8.877268 11.092798 6.465358 1.159305 9.986779 20 C 6.213901 8.285738 2.455675 5.377983 7.509303 21 C 7.218169 9.248109 3.729226 4.819467 8.471438 22 C 7.961581 10.073539 4.867496 3.501174 9.170389 23 C 7.824771 10.033353 5.070905 2.586476 9.005072 24 C 6.909073 9.155072 4.228732 3.501992 8.105949 25 C 6.045628 8.245073 2.849339 4.821080 7.314038 26 C 3.629050 4.166223 4.411392 11.314358 4.264319 27 C 4.008845 4.540352 5.169767 11.529898 4.474926 28 C 4.973179 4.961100 6.512331 12.854701 5.132498 29 C 5.561699 5.071176 7.179930 13.913676 5.583665 30 C 5.291012 4.729121 6.659034 13.743791 5.410200 31 C 4.375657 4.264046 5.336793 12.506170 4.771128 32 H 2.094341 2.144582 6.878291 10.883342 1.077380 33 H 3.224491 2.146678 6.089698 12.470997 3.140215 34 H 3.489371 5.407938 1.967713 8.146244 4.735038 35 H 5.065449 5.869303 3.314982 10.914990 6.008303 36 H 7.344578 8.953445 3.340411 7.705256 8.576583 37 H 7.610706 9.502805 4.075151 5.620154 8.844062 38 H 8.829033 10.891524 5.825492 3.482318 10.005550 39 H 7.090364 9.348988 4.862103 3.484377 8.221607 40 H 5.507838 7.693123 2.492085 5.632724 6.770189 41 H 3.959262 4.911739 4.922415 10.755435 4.542894 42 H 6.473372 5.757255 8.248443 14.921778 6.350083 43 H 6.046210 5.200213 7.413642 14.632955 6.069626 44 H 3.282812 3.900792 3.764351 10.636277 4.106706 45 H 2.614783 4.194881 2.694327 8.932781 3.811816 46 H 5.622772 7.071650 2.925259 9.532109 6.709860 47 H 6.653367 7.842080 3.442721 10.484616 7.719393 48 H 5.883869 6.795916 4.133253 11.228465 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865814 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055166 4.644153 4.772855 3.903954 4.683435 18 C 6.702957 4.263322 4.239469 3.656740 4.326441 19 C 10.730679 8.837604 8.883704 8.882141 9.192053 20 C 7.543887 5.242747 5.251220 4.913003 5.438445 21 C 8.528469 6.307842 6.508922 6.130995 6.726001 22 C 9.482934 7.379760 7.568376 7.321354 7.829952 23 C 9.563770 7.549654 7.587099 7.508786 7.869216 24 C 8.699991 6.689575 6.544516 6.558752 6.808108 25 C 7.654280 5.489364 5.290291 5.200563 5.507915 26 C 3.286698 2.527579 1.516864 2.516092 3.004562 27 C 4.015957 3.635033 2.525562 3.555352 3.568936 28 C 4.597024 4.770494 3.793368 4.696419 4.573080 29 C 4.611665 5.105910 4.334036 5.072249 5.081585 30 C 3.982524 4.384335 3.832071 4.406301 4.702615 31 C 3.267449 3.082451 2.547026 3.133513 3.707965 32 H 3.122628 4.453056 5.120714 6.636835 7.565503 33 H 1.077258 2.824839 3.698135 4.708391 5.895275 34 H 4.697016 2.633762 1.919647 2.483459 3.013879 35 H 4.636693 2.754302 2.157624 1.089691 2.154098 36 H 7.920496 5.584614 5.822685 4.937014 5.689054 37 H 8.702512 6.485015 6.814052 6.306310 7.010534 38 H 10.308092 8.251579 8.534825 8.253751 8.806355 39 H 9.005006 7.135439 6.874205 7.026178 7.143458 40 H 7.113593 4.984524 4.556709 4.566850 4.735502 41 H 4.521911 3.892938 2.721754 3.781077 3.655998 42 H 5.435045 6.152904 5.413375 6.115618 6.037967 43 H 4.440112 5.042625 4.676277 5.094727 5.453757 44 H 2.641370 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180249 4.173878 2.771179 2.157545 1.088315 47 H 6.752940 4.686626 3.498717 2.163836 1.088399 48 H 5.817125 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015634 2.496410 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723863 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539385 7.366119 28 C 6.072042 8.467767 7.876914 11.882614 8.742273 29 C 6.522587 8.911169 8.508718 12.903273 9.519755 30 C 5.828407 8.133709 7.910527 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056286 8.494523 7.725636 10.095562 8.029965 33 H 5.475626 7.186638 7.019933 11.443286 8.012795 34 H 2.475533 4.219780 3.209175 7.091237 3.807388 35 H 2.117476 4.259313 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934007 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851586 5.051155 4.634887 2.667020 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755725 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104828 6.271760 9.807063 6.924391 42 H 7.579834 9.970932 9.580762 13.925783 10.588272 43 H 6.473449 8.682426 8.600892 13.557674 9.809162 44 H 3.045360 4.662990 4.600177 9.537662 5.744826 45 H 2.630124 3.928252 3.453823 7.855833 4.313790 46 H 2.745228 4.783689 4.141564 8.473386 5.015250 47 H 2.699283 4.526995 4.395812 9.380750 5.560394 48 H 3.427759 5.713914 5.375404 10.150886 6.475466 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708357 9.621411 9.373721 8.144680 7.051944 28 C 10.085305 11.002962 10.737488 9.490131 8.418094 29 C 10.820792 11.835272 11.697764 10.510044 9.360669 30 C 10.278918 11.387226 11.410095 10.320380 9.088978 31 C 8.922699 10.050318 10.128456 9.088309 7.828907 32 H 8.952207 9.515748 9.234398 8.341168 7.701043 33 H 8.978916 10.029556 10.217123 9.383585 8.255780 34 H 5.152273 6.030238 5.847310 4.707370 3.523088 35 H 6.801946 8.063851 8.378088 7.511905 6.140011 36 H 2.910540 4.235528 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090348 8.710383 7.424916 6.429676 42 H 11.895427 12.901269 12.738039 11.530912 10.401182 43 H 10.988958 12.147507 12.255270 11.215594 9.954340 44 H 6.706746 7.877198 8.208332 7.448673 6.200780 45 H 5.307369 6.353985 6.568878 5.799360 4.633433 46 H 6.364371 7.339669 7.212919 6.060905 4.841229 47 H 6.750104 7.894860 8.043431 7.082313 5.781826 48 H 7.781502 8.868930 8.852987 7.736373 6.466812 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146339 5.145797 5.725034 6.274618 6.269670 33 H 3.384853 4.294090 4.722431 4.435534 3.549211 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948630 4.037525 36 H 7.235101 8.257749 9.529642 9.937894 9.111980 37 H 8.324841 9.154285 10.513497 11.134179 10.470006 38 H 10.034901 10.648231 12.030658 12.830838 12.334618 39 H 8.106718 8.179946 9.477242 10.591410 10.541752 40 H 5.850885 6.104221 7.452405 8.450280 8.274832 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443952 4.433379 5.669102 6.124916 5.452022 46 H 3.360023 3.612573 4.717618 5.485747 5.324488 47 H 3.996334 4.612019 5.523573 5.913413 5.448341 48 H 2.664201 3.039441 3.796028 4.215354 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728709 0.000000 33 H 2.925719 4.152312 0.000000 34 H 4.416534 5.378303 5.239269 0.000000 35 H 2.802891 7.007233 4.400772 3.492134 0.000000 36 H 7.762256 9.341207 8.022054 5.255959 5.199290 37 H 9.095789 9.397678 9.049951 5.699031 6.827649 38 H 10.983218 10.334289 10.833363 7.059783 8.936282 39 H 9.382276 8.349230 9.756923 4.968008 8.038922 40 H 7.071501 7.170671 7.728507 2.697852 5.585443 41 H 3.358204 5.068141 4.992446 3.153528 4.414106 42 H 3.376697 6.959450 5.209169 6.904070 5.946093 43 H 2.129267 6.949326 3.779345 6.532674 4.528912 44 H 2.970168 5.152674 2.544655 3.532853 2.452074 45 H 4.131225 4.678894 3.707841 2.392753 3.254891 46 H 4.353080 7.437931 6.386806 2.556861 3.053972 47 H 4.501044 8.581254 6.690956 3.842506 2.509438 48 H 3.199730 7.599704 5.770407 3.655828 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178079 8.845902 10.140891 7.356132 5.430043 42 H 10.993074 12.212237 13.901594 11.573618 9.471831 43 H 9.607856 11.095344 13.061154 11.490801 9.186472 44 H 5.523348 6.715920 8.683760 7.987674 5.781698 45 H 4.825258 5.497345 7.203562 6.322939 4.276808 46 H 5.801266 6.804497 8.360318 6.285750 3.968450 47 H 5.430095 6.938906 8.819481 7.495955 5.128537 48 H 6.718452 8.073491 9.858038 7.989908 5.623944 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181806 6.118636 1.767398 0.000000 46 H 3.373223 6.437557 6.188003 4.651096 4.329901 47 H 4.721969 6.817014 6.074861 4.767972 4.905320 48 H 3.317005 5.104614 4.705766 4.427637 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769871604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371399587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000026 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2179 1089. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 0.000004713 0.000001671 2 9 0.000002577 0.000003726 0.000001742 3 9 -0.000002177 -0.000001659 -0.000000835 4 8 -0.000000959 -0.000000925 -0.000000440 5 7 0.000003904 -0.000001258 0.000000425 6 7 0.000003861 -0.000003152 -0.000000582 7 7 0.000006095 -0.000002572 0.000000087 8 7 -0.000001145 0.000000905 0.000000187 9 7 -0.000003236 -0.000006723 -0.000002880 10 6 0.000005372 -0.000003889 -0.000000552 11 6 0.000005630 -0.000000542 0.000000555 12 6 0.000002656 0.000000725 0.000000616 13 6 0.000000461 0.000000581 0.000000378 14 6 -0.000000930 0.000002781 0.000000883 15 6 -0.000003315 0.000002902 0.000000361 16 6 -0.000001062 0.000002792 0.000000728 17 6 -0.000000203 0.000003271 0.000001223 18 6 -0.000001102 0.000001287 0.000000296 19 6 -0.000003236 -0.000005218 -0.000002419 20 6 -0.000001544 -0.000000362 -0.000000419 21 6 -0.000000883 -0.000000304 -0.000000214 22 6 -0.000001428 -0.000001879 -0.000000833 23 6 -0.000002392 -0.000003687 -0.000001711 24 6 -0.000003088 -0.000003759 -0.000001856 25 6 -0.000002571 -0.000002143 -0.000001177 26 6 0.000000064 0.000000913 0.000000226 27 6 -0.000000987 -0.000000440 -0.000000276 28 6 -0.000000654 -0.000000399 -0.000000552 29 6 0.000000041 0.000001176 0.000000553 30 6 0.000001331 0.000002566 0.000001209 31 6 0.000001534 0.000002338 0.000001021 32 1 0.000005585 -0.000005643 -0.000001074 33 1 0.000005876 0.000000717 0.000001160 34 1 -0.000001111 -0.000001014 -0.000000514 35 1 0.000000006 0.000004072 0.000001451 36 1 -0.000000093 0.000003890 0.000001373 37 1 -0.000000076 0.000001024 0.000000356 38 1 -0.000000939 -0.000001818 -0.000000833 39 1 -0.000003905 -0.000005132 -0.000002447 40 1 -0.000003069 -0.000002241 -0.000001275 41 1 -0.000001791 -0.000001760 -0.000000885 42 1 0.000000148 0.000001262 0.000000449 43 1 0.000002274 0.000003795 0.000001702 44 1 0.000003484 0.000001894 0.000001314 45 1 0.000002625 0.000000061 0.000000404 46 1 -0.000004200 0.000001581 -0.000000055 47 1 -0.000004132 0.000004406 0.000000867 48 1 -0.000003435 0.000003142 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006723 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000060 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -5.23D-11 DEPred=-1.87D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.03913937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41547 0.58453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 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1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 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0.00001 -0.85902 D7 -2.94173 0.00000 0.00001 0.00000 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 -0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 -0.00000 0.00000 3.07628 D10 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 -0.00000 -0.00000 0.00000 -0.00000 -3.07224 D13 0.08153 -0.00000 -0.00000 -0.00000 -0.00000 0.08153 D14 -1.35374 -0.00000 -0.00001 -0.00000 -0.00001 -1.35375 D15 2.79100 -0.00000 -0.00001 -0.00000 -0.00001 2.79099 D16 0.74364 -0.00000 -0.00001 -0.00000 -0.00001 0.74363 D17 1.70189 -0.00000 -0.00001 -0.00000 -0.00001 1.70188 D18 -0.43655 -0.00000 -0.00001 -0.00000 -0.00001 -0.43657 D19 -2.48392 -0.00000 -0.00001 -0.00000 -0.00001 -2.48393 D20 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 -0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 -0.00001 0.00000 -0.00001 -3.13887 D28 0.01048 -0.00000 -0.00000 -0.00000 -0.00000 0.01048 D29 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D30 1.24671 0.00000 -0.00000 -0.00000 -0.00000 1.24670 D31 -2.92475 0.00000 -0.00000 -0.00000 -0.00000 -2.92476 D32 -0.81384 -0.00000 -0.00000 -0.00000 -0.00001 -0.81384 D33 -2.92812 0.00000 -0.00000 -0.00000 -0.00000 -2.92812 D34 -0.81639 0.00000 -0.00000 -0.00000 -0.00000 -0.81640 D35 1.29452 -0.00000 -0.00000 -0.00000 -0.00000 1.29452 D36 -0.84438 0.00000 -0.00000 -0.00000 -0.00000 -0.84438 D37 1.26735 0.00000 -0.00000 -0.00000 -0.00000 1.26734 D38 -2.90492 -0.00000 -0.00000 -0.00000 -0.00000 -2.90493 D39 -0.97872 -0.00000 -0.00000 -0.00000 -0.00000 -0.97872 D40 1.14627 -0.00000 -0.00000 -0.00000 -0.00000 1.14626 D41 -3.07389 -0.00000 -0.00000 -0.00000 -0.00000 -3.07389 D42 -3.08208 -0.00000 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0.00000 -0.00000 -0.01857 D79 -0.00540 -0.00000 -0.00000 0.00000 -0.00000 -0.00540 D80 3.12209 0.00000 -0.00000 0.00000 -0.00000 3.12208 D81 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D82 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D83 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D84 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D85 0.00458 -0.00000 0.00000 -0.00000 0.00000 0.00458 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D88 0.01113 -0.00000 0.00000 -0.00000 0.00000 0.01113 D89 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D90 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D91 0.00398 0.00000 0.00000 -0.00000 0.00000 0.00398 D92 -3.13520 -0.00000 0.00000 -0.00000 0.00000 -3.13520 D93 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D94 0.00313 0.00000 0.00000 -0.00000 0.00000 0.00313 D95 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.453061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102052 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318831 9.176360 -0.076740 4 8 0 1.178285 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363785 11.070273 5.335501 7 7 0 2.163358 13.021390 4.213838 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574659 4.013473 12.030604 10 6 0 2.969195 12.138479 4.854029 11 6 0 0.981871 12.445088 4.312209 12 6 0 0.046743 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259690 7.087763 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170222 7.374764 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207144 6.275956 10.079603 22 6 0 0.688112 5.664681 10.935349 23 6 0 1.889300 5.153230 10.433615 24 6 0 2.179055 5.260889 9.070844 25 6 0 1.273961 5.871891 8.223260 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220314 9.175152 1.993050 28 6 0 1.315265 9.632003 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000306 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029102 12.288367 4.976011 33 1 0 0.044320 12.819365 3.936179 34 1 0 0.998555 7.859068 5.327146 35 1 0 -2.084889 8.972556 4.124023 36 1 0 -2.727216 7.231655 8.980907 37 1 0 -1.123465 6.681977 10.483719 38 1 0 0.467944 5.586117 11.989915 39 1 0 3.106864 4.864878 8.684390 40 1 0 1.491723 5.950126 7.168679 41 1 0 1.938775 8.470461 2.379788 42 1 0 0.529068 10.867678 -0.869145 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907779 10.831032 5.207138 45 1 0 0.197770 9.919856 6.242131 46 1 0 -0.407924 6.452240 3.720857 47 1 0 -2.174128 6.514483 3.626849 48 1 0 -1.195181 7.385558 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381518 3.407040 5.619115 3.011396 0.000000 6 N 6.198007 4.673030 5.734220 3.115622 1.348595 7 N 7.487636 4.506753 5.763461 4.814831 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522058 9 N 9.328763 12.570253 13.221963 9.008062 10.429958 10 C 7.361444 5.135428 5.788748 4.236681 2.076638 11 C 6.298631 3.293733 5.633375 4.137105 1.342893 12 C 3.966391 2.905167 5.892345 2.415087 1.442020 13 C 3.993401 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753253 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949933 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314807 7.979497 9.425323 20 C 3.975685 7.546535 9.492250 4.775287 6.240489 21 C 4.688787 8.629799 10.860211 6.111158 7.261951 22 C 6.060153 9.845221 11.672928 6.988362 8.196762 23 C 6.749431 10.108660 11.262221 6.771910 8.244798 24 C 6.283862 9.207835 9.951318 5.598037 7.363400 25 C 4.971695 7.898480 8.994513 4.464886 6.312563 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020335 4.603983 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831205 2.344210 3.602362 4.780324 4.372402 31 C 5.528750 1.356124 4.054720 3.668715 3.338868 32 H 8.279857 6.181713 6.175751 4.913412 3.114795 33 H 6.212971 2.659726 5.877788 4.676252 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130221 10.549191 6.050929 6.849779 37 H 4.411150 8.645027 11.383965 6.626860 7.504336 38 H 6.754000 10.702885 12.724771 8.014630 9.053486 39 H 7.106637 9.646534 9.796289 5.765428 7.683557 40 H 4.914380 7.286607 7.974258 3.589191 5.780606 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892008 43 H 7.266500 2.557343 4.498979 5.744434 5.025222 44 H 3.697071 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890638 6.706699 2.570729 2.056936 46 H 4.224709 4.805286 5.410894 2.565153 5.211983 47 H 3.539168 4.577204 6.402253 3.902250 5.932043 48 H 4.648319 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802502 12.009837 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857511 0.000000 11 C 2.201574 1.318223 5.760060 11.721276 2.082555 12 C 2.439447 3.586973 3.289163 9.912104 3.467110 13 C 3.200926 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287272 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186788 17 C 6.457475 8.095977 2.300788 7.744513 7.710893 18 C 5.734999 7.614983 1.376318 6.843999 7.039715 19 C 8.877290 11.092829 6.465356 1.159306 9.986804 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218148 9.248101 3.729225 4.819468 8.471419 22 C 7.961570 10.073541 4.867495 3.501175 9.170379 23 C 7.824787 10.033378 5.070903 2.586476 9.005091 24 C 6.909113 9.155115 4.228731 3.501991 8.105991 25 C 6.045663 8.245109 2.849338 4.821079 7.314073 26 C 3.629065 4.166224 4.411393 11.314360 4.264331 27 C 4.008864 4.540350 5.169765 11.529891 4.474941 28 C 4.973203 4.961103 6.512329 12.854692 5.132519 29 C 5.561722 5.071184 7.179929 13.913672 5.583689 30 C 5.291032 4.729132 6.659035 13.743795 5.410221 31 C 4.375672 4.264053 5.336795 12.506177 4.771143 32 H 2.094341 2.144582 6.878296 10.883367 1.077380 33 H 3.224491 2.146679 6.089709 12.471036 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344540 8.953418 3.340411 7.705257 8.576547 37 H 7.610664 9.502777 4.075150 5.620155 8.844021 38 H 8.829010 10.891515 5.825491 3.482319 10.005528 39 H 7.090427 9.349050 4.862102 3.484375 8.221672 40 H 5.507898 7.693176 2.492084 5.632723 6.770247 41 H 3.959279 4.911734 4.922411 10.755422 4.542906 42 H 6.473397 5.757264 8.248441 14.921773 6.350108 43 H 6.046230 5.200227 7.413644 14.632962 6.069648 44 H 3.282811 3.900794 3.764366 10.636309 4.106706 45 H 2.614777 4.194881 2.694343 8.932814 3.811813 46 H 5.622782 7.071652 2.925241 9.532075 6.709868 47 H 6.653373 7.842077 3.442714 10.484594 7.719396 48 H 5.883874 6.795911 4.133242 11.228437 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644138 4.772848 3.903954 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730712 8.837629 8.883709 8.882137 9.192031 20 C 7.543899 5.242758 5.251221 4.913001 5.438435 21 C 8.528469 6.307841 6.508917 6.130993 6.725995 22 C 9.482942 7.379767 7.568373 7.321351 7.829941 23 C 9.563798 7.549676 7.587103 7.508782 7.869196 24 C 8.700032 6.689609 6.544526 6.558748 6.808082 25 C 7.654316 5.489396 5.290301 5.200560 5.507892 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597016 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920477 5.584595 5.822676 4.937015 5.689064 37 H 8.702496 6.485000 6.814041 6.306309 7.010536 38 H 10.308093 8.251579 8.534819 8.253749 8.806348 39 H 9.005062 7.135483 6.874221 7.026174 7.143426 40 H 7.113642 4.984568 4.556728 4.566846 4.735470 41 H 4.521899 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911164 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429125 7.715332 32 H 7.056281 8.494490 7.725623 10.095583 8.029961 33 H 5.475625 7.186631 7.019940 11.443323 8.012812 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473447 8.682422 8.600892 13.557681 9.809165 44 H 3.045361 4.662979 4.600183 9.537691 5.744841 45 H 2.630120 3.928230 3.453824 7.855864 4.313804 46 H 2.745225 4.783691 4.141553 8.473354 5.015229 47 H 2.699288 4.527014 4.395815 9.380730 5.560388 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889282 6.678359 27 C 8.708347 9.621401 9.373715 8.144679 7.051945 28 C 10.085295 11.002952 10.737481 9.490128 8.418092 29 C 10.820786 11.835265 11.697761 10.510045 9.360670 30 C 10.278915 11.387224 11.410097 10.320387 9.088984 31 C 8.922697 10.050318 10.128461 9.088319 7.828916 32 H 8.952180 9.515731 9.234412 8.341209 7.701077 33 H 8.978925 10.029574 10.217154 9.383625 8.255814 34 H 5.152262 6.030228 5.847308 4.707376 3.523095 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090334 8.710372 7.424911 6.429673 42 H 11.895420 12.901262 12.738035 11.530911 10.401182 43 H 10.988958 12.147509 12.255276 11.215603 9.954347 44 H 6.706752 7.877211 8.208358 7.448709 6.200812 45 H 5.307368 6.353994 6.568906 5.799403 4.633473 46 H 6.364356 7.339648 7.212889 6.060869 4.841195 47 H 6.750107 7.894856 8.043414 7.082286 5.781802 48 H 7.781494 8.868917 8.852965 7.736344 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725064 6.274650 6.269698 33 H 3.384833 4.294065 4.722405 4.435510 3.549191 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111975 37 H 8.324830 9.154272 10.513485 11.134169 10.470000 38 H 10.034894 10.648218 12.030645 12.830829 12.334615 39 H 8.106729 8.179949 9.477243 10.591414 10.541762 40 H 5.850897 6.104227 7.452408 8.450284 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728728 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007237 4.400768 3.492132 0.000000 36 H 7.762250 9.341165 8.022044 5.255948 5.199292 37 H 9.095783 9.397628 9.049947 5.699014 6.827651 38 H 10.983216 10.334257 10.833375 7.059770 8.936284 39 H 9.382290 8.349299 9.756974 4.968021 8.038922 40 H 7.071513 7.170731 7.728549 2.697873 5.585442 41 H 3.358203 5.068160 4.992421 3.153527 4.414106 42 H 3.376697 6.959486 5.209146 6.904069 5.946091 43 H 2.129267 6.949353 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678889 3.707845 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556856 3.053972 47 H 4.501037 8.581261 6.690944 3.842504 2.509436 48 H 3.199725 7.599711 5.770388 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845885 10.140874 7.356131 5.430047 42 H 10.993070 12.212227 13.901585 11.573620 9.471834 43 H 9.607851 11.095340 13.061154 11.490814 9.186482 44 H 5.523332 6.715913 8.683768 7.987718 5.781738 45 H 4.825232 5.497326 7.203562 6.322994 4.276863 46 H 5.801269 6.804490 8.360301 6.285707 3.968406 47 H 5.430118 6.938920 8.819483 7.495919 5.128501 48 H 6.718463 8.073491 9.858028 7.989872 5.623911 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713563 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769414376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370942338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2369 1183. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000004720 0.000001701 2 9 0.000002535 0.000003778 0.000001761 3 9 -0.000002071 -0.000001709 -0.000000930 4 8 -0.000000865 -0.000001057 -0.000000522 5 7 0.000004097 -0.000001076 0.000000310 6 7 0.000003870 -0.000003107 -0.000000543 7 7 0.000006347 -0.000002530 0.000000119 8 7 -0.000001273 0.000001024 0.000000162 9 7 -0.000003378 -0.000006648 -0.000002918 10 6 0.000005257 -0.000003963 -0.000000563 11 6 0.000005447 -0.000000709 0.000000605 12 6 0.000002683 0.000000513 0.000000601 13 6 0.000000268 0.000000668 0.000000309 14 6 -0.000000909 0.000002751 0.000000825 15 6 -0.000003333 0.000002976 0.000000541 16 6 -0.000000756 0.000002628 0.000000832 17 6 -0.000000378 0.000003248 0.000001105 18 6 -0.000001012 0.000001313 0.000000256 19 6 -0.000002980 -0.000005317 -0.000002366 20 6 -0.000001519 -0.000000404 -0.000000348 21 6 -0.000000954 -0.000000297 -0.000000266 22 6 -0.000001418 -0.000001907 -0.000000909 23 6 -0.000002447 -0.000003660 -0.000001714 24 6 -0.000003067 -0.000003757 -0.000001812 25 6 -0.000002579 -0.000002145 -0.000001176 26 6 0.000000297 0.000000844 0.000000373 27 6 -0.000000880 -0.000000531 -0.000000368 28 6 -0.000000912 -0.000000364 -0.000000246 29 6 0.000000197 0.000001178 0.000000451 30 6 0.000001362 0.000002599 0.000001093 31 6 0.000001311 0.000002442 0.000001069 32 1 0.000005580 -0.000005625 -0.000001123 33 1 0.000005805 0.000000842 0.000001219 34 1 -0.000001114 -0.000001002 -0.000000529 35 1 -0.000000047 0.000004100 0.000001448 36 1 -0.000000057 0.000003889 0.000001379 37 1 -0.000000075 0.000001014 0.000000351 38 1 -0.000000952 -0.000001829 -0.000000788 39 1 -0.000003904 -0.000005097 -0.000002439 40 1 -0.000003053 -0.000002215 -0.000001278 41 1 -0.000001805 -0.000001726 -0.000000903 42 1 0.000000134 0.000001267 0.000000470 43 1 0.000002264 0.000003800 0.000001723 44 1 0.000003418 0.000002006 0.000001254 45 1 0.000002602 0.000000012 0.000000431 46 1 -0.000004177 0.000001580 -0.000000099 47 1 -0.000004141 0.000004354 0.000000894 48 1 -0.000003443 0.000003129 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006648 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 6.09D-11 DEPred=-2.45D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.55596888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 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2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.045715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902082 8.102024 6.705059 2 9 0 -1.702558 11.028483 3.033289 3 9 0 2.318816 9.176360 -0.076750 4 8 0 1.178281 8.316383 4.488220 5 7 0 1.080225 11.285383 4.982136 6 7 0 2.363804 11.070247 5.335478 7 7 0 2.163372 13.021379 4.213840 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574667 4.013514 12.030623 10 6 0 2.969213 12.138455 4.854008 11 6 0 0.981883 12.445083 4.312223 12 6 0 0.046755 10.313266 5.239724 13 6 0 0.063704 9.133608 4.237818 14 6 0 -1.257058 8.317693 4.394702 15 6 0 -1.259705 7.087768 3.486257 16 6 0 -1.426517 7.894087 5.823186 17 6 0 -2.170234 7.374737 8.071359 18 6 0 -0.876684 7.028113 7.795297 19 6 0 2.819465 4.524393 11.314619 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207161 6.275934 10.079598 22 6 0 0.688098 5.664670 10.935349 23 6 0 1.889302 5.153250 10.433624 24 6 0 2.179072 5.260930 9.070858 25 6 0 1.273975 5.871921 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175149 1.993043 28 6 0 1.315256 9.632006 0.691713 29 6 0 0.419266 10.535686 0.152280 30 6 0 -0.609690 11.000322 0.959604 31 6 0 -0.701802 10.541726 2.258287 32 1 0 4.029123 12.288335 4.975975 33 1 0 0.044329 12.819371 3.936212 34 1 0 0.998554 7.859057 5.327137 35 1 0 -2.084890 8.972563 4.124028 36 1 0 -2.727232 7.231618 8.980893 37 1 0 -1.123496 6.681932 10.483709 38 1 0 0.467918 5.586089 11.989912 39 1 0 3.106894 4.864944 8.684411 40 1 0 1.491749 5.950172 7.168692 41 1 0 1.938764 8.470451 2.379776 42 1 0 0.529064 10.867696 -0.869140 43 1 0 -1.335767 11.712400 0.596544 44 1 0 -0.907765 10.831027 5.207148 45 1 0 0.197787 9.919841 6.242131 46 1 0 -0.407940 6.452241 3.720842 47 1 0 -2.174144 6.514491 3.626847 48 1 0 -1.195203 7.385567 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381543 3.407035 5.619111 3.011399 0.000000 6 N 6.198036 4.673020 5.734199 3.115618 1.348595 7 N 7.487659 4.506745 5.763462 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522049 9 N 9.328763 12.570240 13.221975 9.008063 10.429932 10 C 7.361472 5.135417 5.788730 4.236682 2.076638 11 C 6.298651 3.293729 5.633384 4.137114 1.342893 12 C 3.966414 2.905166 5.892344 2.415088 1.442020 13 C 3.993411 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753239 3.991308 5.464710 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475710 4.993809 5.949952 18 C 2.538531 6.273895 8.763294 4.101131 5.465136 19 C 8.172123 11.460031 12.314818 7.979499 9.425300 20 C 3.975686 7.546529 9.492257 4.775290 6.240482 21 C 4.688786 8.629798 10.860223 6.111169 7.261960 22 C 6.060152 9.845216 11.672940 6.988371 8.196763 23 C 6.749432 10.108649 11.262231 6.771912 8.244779 24 C 6.283863 9.207821 9.951324 5.598030 7.363364 25 C 4.971697 7.898467 8.994516 4.464879 6.312531 26 C 5.203105 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343239 2.639157 3.661609 28 C 7.502474 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932182 30 C 6.831211 2.344210 3.602362 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338862 32 H 8.279887 6.181701 6.175724 4.913410 3.114795 33 H 6.212987 2.659730 5.877813 4.676266 2.126067 34 H 4.143991 4.754263 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012909 36 H 2.442867 7.130227 10.549195 6.050938 6.849802 37 H 4.411148 8.645032 11.383979 6.626876 7.504362 38 H 6.753998 10.702883 12.724787 8.014643 9.053496 39 H 7.106639 9.646515 9.796292 5.765415 7.683506 40 H 4.914384 7.286590 7.974256 3.589170 5.780558 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892001 43 H 7.266506 2.557343 4.498979 5.744433 5.025214 44 H 3.697092 2.323005 6.408458 3.345426 2.051627 45 H 3.623251 3.890639 6.706697 2.570729 2.056937 46 H 4.224698 4.805285 5.410890 2.565150 5.211982 47 H 3.539144 4.577208 6.402256 3.902248 5.932043 48 H 4.648305 3.725419 4.679277 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685966 0.000000 9 N 9.802482 12.009808 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857488 0.000000 11 C 2.201574 1.318223 5.760052 11.721246 2.082555 12 C 2.439448 3.586974 3.289152 9.912081 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225019 14 C 4.644594 5.818652 2.463628 10.008937 5.715816 15 C 5.692941 6.888728 3.133431 10.287293 6.727848 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457502 8.095996 2.300788 7.744513 7.710919 18 C 5.735009 7.614986 1.376318 6.843999 7.039724 19 C 8.877273 11.092804 6.465358 1.159305 9.986784 20 C 6.213903 8.285740 2.455675 5.377983 7.509305 21 C 7.218170 9.248112 3.729226 4.819468 8.471440 22 C 7.961584 10.073544 4.867496 3.501174 9.170392 23 C 7.824775 10.033358 5.070904 2.586476 9.005077 24 C 6.909078 9.155077 4.228732 3.501992 8.105954 25 C 6.045631 8.245077 2.849339 4.821080 7.314041 26 C 3.629051 4.166223 4.411392 11.314358 4.264321 27 C 4.008847 4.540352 5.169766 11.529896 4.474928 28 C 4.973182 4.961101 6.512330 12.854699 5.132501 29 C 5.561701 5.071177 7.179930 13.913674 5.583668 30 C 5.291014 4.729122 6.659034 13.743791 5.410202 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878293 10.883348 1.077380 33 H 3.224491 2.146678 6.089699 12.471003 3.140215 34 H 3.489373 5.407939 1.967712 8.146243 4.735040 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344574 8.953442 3.340411 7.705256 8.576579 37 H 7.610707 9.502807 4.075151 5.620154 8.844063 38 H 8.829035 10.891528 5.825492 3.482318 10.005553 39 H 7.090369 9.348994 4.862102 3.484376 8.221613 40 H 5.507842 7.693126 2.492084 5.632723 6.770193 41 H 3.959264 4.911740 4.922414 10.755432 4.542897 42 H 6.473375 5.757256 8.248442 14.921776 6.350086 43 H 6.046212 5.200214 7.413642 14.632956 6.069628 44 H 3.282812 3.900793 3.764353 10.636282 4.106706 45 H 2.614782 4.194881 2.694330 8.932786 3.811816 46 H 5.622775 7.071652 2.925255 9.532104 6.709863 47 H 6.653368 7.842079 3.442722 10.484616 7.719393 48 H 5.883868 6.795913 4.133251 11.228460 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055165 4.644152 4.772854 3.903954 4.683436 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730685 8.837608 8.883704 8.882140 9.192050 20 C 7.543890 5.242749 5.251220 4.913002 5.438444 21 C 8.528473 6.307844 6.508922 6.130995 6.726000 22 C 9.482938 7.379763 7.568377 7.321354 7.829950 23 C 9.563775 7.549658 7.587099 7.508785 7.869214 24 C 8.699995 6.689578 6.544516 6.558751 6.808105 25 C 7.654283 5.489367 5.290291 5.200563 5.507913 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015957 3.635033 2.525562 3.555352 3.568935 28 C 4.597024 4.770494 3.793368 4.696419 4.573079 29 C 4.611665 5.105911 4.334036 5.072248 5.081583 30 C 3.982523 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077258 2.824839 3.698134 4.708389 5.895273 34 H 4.697017 2.633762 1.919647 2.483459 3.013878 35 H 4.636692 2.754301 2.157624 1.089691 2.154098 36 H 7.920494 5.584612 5.822684 4.937014 5.689055 37 H 8.702515 6.485017 6.814053 6.306311 7.010534 38 H 10.308097 8.251582 8.534825 8.253751 8.806354 39 H 9.005011 7.135442 6.874205 7.026177 7.143455 40 H 7.113596 4.984527 4.556709 4.566849 4.735499 41 H 4.521910 3.892938 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115618 6.037966 43 H 4.440112 5.042625 4.676277 5.094727 5.453756 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173879 2.771180 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817122 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429120 7.715330 32 H 7.056286 8.494519 7.725636 10.095567 8.029966 33 H 5.475625 7.186638 7.019934 11.443292 8.012798 34 H 2.475532 4.219778 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807060 6.924389 42 H 7.579833 9.970932 9.580761 13.925782 10.588271 43 H 6.473449 8.682425 8.600892 13.557675 9.809163 44 H 3.045360 4.662989 4.600178 9.537666 5.744828 45 H 2.630124 3.928250 3.453825 7.855838 4.313793 46 H 2.745227 4.783688 4.141561 8.473381 5.015246 47 H 2.699285 4.526999 4.395814 9.380750 5.560395 48 H 3.427759 5.713915 5.375403 10.150882 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708357 9.621410 9.373720 8.144679 7.051943 28 C 10.085304 11.002961 10.737486 9.490129 8.418092 29 C 10.820792 11.835271 11.697763 10.510043 9.360667 30 C 10.278918 11.387226 11.410095 10.320380 9.088978 31 C 8.922699 10.050319 10.128457 9.088309 7.828907 32 H 8.952208 9.515751 9.234402 8.341173 7.701046 33 H 8.978920 10.029561 10.217128 9.383589 8.255782 34 H 5.152272 6.030237 5.847309 4.707369 3.523087 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910540 4.235529 5.267108 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289039 9.090347 8.710381 7.424914 6.429674 42 H 11.895426 12.901268 12.738038 11.530911 10.401180 43 H 10.988960 12.147508 12.255271 11.215594 9.954340 44 H 6.706749 7.877201 8.208336 7.448677 6.200782 45 H 5.307372 6.353989 6.568883 5.799365 4.633437 46 H 6.364367 7.339664 7.212915 6.060900 4.841224 47 H 6.750106 7.894861 8.043431 7.082313 5.781826 48 H 7.781500 8.868928 8.852984 7.736369 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146340 5.145800 5.725038 6.274622 6.269673 33 H 3.384850 4.294087 4.722428 4.435531 3.549208 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037524 36 H 7.235100 8.257748 9.529641 9.937893 9.111980 37 H 8.324841 9.154285 10.513497 11.134180 10.470008 38 H 10.034901 10.648230 12.030657 12.830838 12.334620 39 H 8.106717 8.179944 9.477240 10.591409 10.541751 40 H 5.850884 6.104219 7.452402 8.450278 8.274831 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360025 3.612575 4.717620 5.485748 5.324489 47 H 3.996332 4.612018 5.523570 5.913409 5.448338 48 H 2.664198 3.039438 3.796024 4.215351 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378305 5.239269 0.000000 35 H 2.802891 7.007233 4.400770 3.492133 0.000000 36 H 7.762255 9.341203 8.022053 5.255957 5.199291 37 H 9.095791 9.397678 9.049955 5.699030 6.827650 38 H 10.983219 10.334291 10.833368 7.059782 8.936283 39 H 9.382276 8.349236 9.756927 4.968008 8.038922 40 H 7.071500 7.170675 7.728508 2.697852 5.585443 41 H 3.358203 5.068144 4.992443 3.153528 4.414105 42 H 3.376697 6.959454 5.209166 6.904070 5.946092 43 H 2.129267 6.949328 3.779343 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678894 3.707841 2.392754 3.254890 46 H 4.353081 7.437935 6.386805 2.556861 3.053972 47 H 4.501041 8.581255 6.690952 3.842507 2.509437 48 H 3.199728 7.599704 5.770403 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845901 10.140889 7.356129 5.430041 42 H 10.993073 12.212237 13.901594 11.573616 9.471829 43 H 9.607855 11.095346 13.061156 11.490801 9.186471 44 H 5.523346 6.715923 8.683764 7.987678 5.781700 45 H 4.825255 5.497347 7.203565 6.322944 4.276812 46 H 5.801265 6.804494 8.360314 6.285745 3.968445 47 H 5.430099 6.938908 8.819482 7.495954 5.128537 48 H 6.718454 8.073491 9.858036 7.989903 5.623939 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373225 6.437558 6.188003 4.651096 4.329902 47 H 4.721968 6.817010 6.074856 4.767972 4.905321 48 H 3.317002 5.104611 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769830104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371358078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000012 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1213 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1270 224. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004715 0.000001678 2 9 0.000002574 0.000003741 0.000001737 3 9 -0.000002114 -0.000001688 -0.000000888 4 8 -0.000000912 -0.000000998 -0.000000464 5 7 0.000003900 -0.000001151 0.000000354 6 7 0.000003886 -0.000003160 -0.000000527 7 7 0.000006154 -0.000002563 0.000000091 8 7 -0.000001203 0.000000941 0.000000164 9 7 -0.000003284 -0.000006707 -0.000002885 10 6 0.000005353 -0.000003889 -0.000000563 11 6 0.000005574 -0.000000640 0.000000560 12 6 0.000002656 0.000000622 0.000000608 13 6 0.000000378 0.000000682 0.000000339 14 6 -0.000000913 0.000002762 0.000000868 15 6 -0.000003326 0.000002929 0.000000433 16 6 -0.000000962 0.000002742 0.000000762 17 6 -0.000000248 0.000003268 0.000001172 18 6 -0.000001088 0.000001290 0.000000324 19 6 -0.000003145 -0.000005241 -0.000002420 20 6 -0.000001537 -0.000000367 -0.000000423 21 6 -0.000000891 -0.000000310 -0.000000212 22 6 -0.000001406 -0.000001895 -0.000000865 23 6 -0.000002444 -0.000003668 -0.000001679 24 6 -0.000003090 -0.000003758 -0.000001847 25 6 -0.000002573 -0.000002150 -0.000001181 26 6 0.000000114 0.000000925 0.000000271 27 6 -0.000000971 -0.000000473 -0.000000271 28 6 -0.000000778 -0.000000360 -0.000000456 29 6 0.000000103 0.000001181 0.000000507 30 6 0.000001336 0.000002561 0.000001214 31 6 0.000001495 0.000002337 0.000001036 32 1 0.000005590 -0.000005637 -0.000001089 33 1 0.000005876 0.000000767 0.000001198 34 1 -0.000001110 -0.000001003 -0.000000533 35 1 -0.000000010 0.000004070 0.000001456 36 1 -0.000000074 0.000003886 0.000001375 37 1 -0.000000083 0.000001031 0.000000355 38 1 -0.000000942 -0.000001816 -0.000000831 39 1 -0.000003902 -0.000005126 -0.000002448 40 1 -0.000003064 -0.000002235 -0.000001278 41 1 -0.000001783 -0.000001752 -0.000000889 42 1 0.000000146 0.000001260 0.000000461 43 1 0.000002266 0.000003800 0.000001703 44 1 0.000003487 0.000001934 0.000001296 45 1 0.000002620 0.000000044 0.000000400 46 1 -0.000004194 0.000001584 -0.000000077 47 1 -0.000004131 0.000004386 0.000000879 48 1 -0.000003436 0.000003129 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.41D-11 DEPred=-5.05D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.14498411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 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-3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.837739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902059 8.102079 6.705081 2 9 0 -1.702574 11.028462 3.033263 3 9 0 2.318844 9.176357 -0.076731 4 8 0 1.178290 8.316414 4.488243 5 7 0 1.080198 11.285409 4.982138 6 7 0 2.363769 11.070299 5.335521 7 7 0 2.163344 13.021402 4.213834 8 7 0 -0.479514 7.325989 6.511640 9 7 0 3.574653 4.013434 12.030585 10 6 0 2.969178 12.138504 4.854046 11 6 0 0.981860 12.445094 4.312195 12 6 0 0.046732 10.313287 5.239719 13 6 0 0.063704 9.133621 4.237823 14 6 0 -1.257050 8.317692 4.394705 15 6 0 -1.259676 7.087759 3.486269 16 6 0 -1.426511 7.894098 5.823192 17 6 0 -2.170211 7.374791 8.071380 18 6 0 -0.876674 7.028131 7.795305 19 6 0 2.819454 4.524331 11.314591 20 6 0 0.069479 6.386038 8.712874 21 6 0 -0.207130 6.275971 10.079606 22 6 0 0.688124 5.664686 10.935348 23 6 0 1.889297 5.153210 10.433606 24 6 0 2.179041 5.260855 9.070831 25 6 0 1.273950 5.871867 8.223251 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220321 9.175154 1.993056 28 6 0 1.315273 9.631998 0.691721 29 6 0 0.419274 10.535660 0.152272 30 6 0 -0.609693 11.000291 0.959585 31 6 0 -0.701806 10.541709 2.258272 32 1 0 4.029082 12.288399 4.976042 33 1 0 0.044312 12.819358 3.936146 34 1 0 0.998556 7.859079 5.327154 35 1 0 -2.084887 8.972551 4.124020 36 1 0 -2.727202 7.231692 8.980921 37 1 0 -1.123440 6.682012 10.483729 38 1 0 0.467964 5.586133 11.989917 39 1 0 3.106839 4.864824 8.684371 40 1 0 1.491703 5.950091 7.168668 41 1 0 1.938785 8.470469 2.379800 42 1 0 0.529073 10.867659 -0.869151 43 1 0 -1.335778 11.712356 0.596513 44 1 0 -0.907793 10.831038 5.207129 45 1 0 0.197756 9.919871 6.242131 46 1 0 -0.407912 6.452238 3.720874 47 1 0 -2.174115 6.514480 3.626849 48 1 0 -1.195158 7.385551 2.441270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846104 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648607 4.215631 4.783237 0.000000 5 N 5.381495 3.407044 5.619119 3.011393 0.000000 6 N 6.197980 4.673038 5.734240 3.115625 1.348594 7 N 7.487613 4.506759 5.763463 4.814826 2.185673 8 N 2.551168 5.225255 7.393328 2.797032 4.522066 9 N 9.328763 12.570265 13.221949 9.008059 10.429983 10 C 7.361418 5.135437 5.788766 4.236681 2.076638 11 C 6.298611 3.293736 5.633368 4.137097 1.342893 12 C 3.966370 2.905167 5.892346 2.415086 1.442020 13 C 3.993393 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789478 2.437136 3.822977 15 C 3.753267 3.991305 5.464706 2.908130 5.033180 16 C 1.731539 4.205253 7.104995 2.957266 4.300227 17 C 1.712111 6.241044 9.475704 4.993794 5.949917 18 C 2.538531 6.273899 8.763284 4.101122 5.465132 19 C 8.172122 11.460055 12.314795 7.979495 9.425347 20 C 3.975685 7.546540 9.492243 4.775283 6.240496 21 C 4.688789 8.629802 10.860201 6.111149 7.261947 22 C 6.060153 9.845226 11.672916 6.988354 8.196766 23 C 6.749431 10.108669 11.262211 6.771907 8.244817 24 C 6.283861 9.207848 9.951311 5.598041 7.363432 25 C 4.971694 7.898491 8.994508 4.464891 6.312591 26 C 5.203093 2.364142 3.615169 2.348882 2.871534 27 C 6.352061 3.613875 2.343239 2.639159 3.661615 28 C 7.502469 4.066980 1.343607 4.020337 4.603988 29 C 7.739048 3.611813 2.347022 4.929686 4.932195 30 C 6.831200 2.344210 3.602362 4.780325 4.372408 31 C 5.528744 1.356124 4.054720 3.668715 3.338873 32 H 8.279829 6.181724 6.175778 4.913414 3.114795 33 H 6.212956 2.659721 5.877766 4.676240 2.126066 34 H 4.143974 4.754264 5.716674 0.972230 3.444625 35 H 2.843829 2.358535 6.089391 3.348357 4.012910 36 H 2.442867 7.130215 10.549188 6.050921 6.849758 37 H 4.411152 8.645026 11.383953 6.626846 7.504319 38 H 6.754002 10.702889 12.724758 8.014619 9.053483 39 H 7.106636 9.646550 9.796283 5.765438 7.683601 40 H 4.914378 7.286620 7.974256 3.589205 5.780647 41 H 6.502117 4.497759 2.584041 2.246690 3.928514 42 H 8.762995 4.498326 2.586835 5.969255 5.892014 43 H 7.266494 2.557342 4.498978 5.744434 5.025229 44 H 3.697049 2.323004 6.408457 3.345425 2.051628 45 H 3.623195 3.890638 6.706702 2.570728 2.056935 46 H 4.224717 4.805287 5.410899 2.565159 5.211986 47 H 3.539193 4.577197 6.402248 3.902254 5.932043 48 H 4.648334 3.725416 4.679265 3.269535 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685981 0.000000 9 N 9.802524 12.009867 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857536 0.000000 11 C 2.201574 1.318223 5.760070 11.721306 2.082555 12 C 2.439447 3.586973 3.289174 9.912126 3.467110 13 C 3.200931 4.418587 2.955141 9.963444 4.225025 14 C 4.644600 5.818652 2.463626 10.008929 5.715821 15 C 5.692952 6.888725 3.133413 10.287252 6.727856 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457451 8.095961 2.300788 7.744513 7.710870 18 C 5.734991 7.614981 1.376318 6.843998 7.039708 19 C 8.877309 11.092856 6.465355 1.159306 9.986826 20 C 6.213902 8.285753 2.455674 5.377982 7.509306 21 C 7.218133 9.248096 3.729225 4.819468 8.471405 22 C 7.961564 10.073545 4.867494 3.501175 9.170374 23 C 7.824802 10.033400 5.070902 2.586476 9.005107 24 C 6.909146 9.155150 4.228730 3.501990 8.106025 25 C 6.045691 8.245138 2.849337 4.821078 7.314102 26 C 3.629077 4.166225 4.411394 11.314361 4.264341 27 C 4.008880 4.540350 5.169763 11.529884 4.474954 28 C 4.973221 4.961106 6.512327 12.854684 5.132536 29 C 5.561741 5.071191 7.179928 13.913669 5.583708 30 C 5.291048 4.729140 6.659036 13.743798 5.410238 31 C 4.375685 4.264058 5.336797 12.506182 4.771156 32 H 2.094341 2.144582 6.878300 10.883389 1.077380 33 H 3.224491 2.146679 6.089718 12.471069 3.140215 34 H 3.489385 5.407938 1.967709 8.146241 4.735046 35 H 5.065454 5.869305 3.314984 10.914990 6.008309 36 H 7.344510 8.953396 3.340411 7.705258 8.576517 37 H 7.610633 9.502758 4.075149 5.620155 8.843990 38 H 8.828994 10.891511 5.825490 3.482320 10.005513 39 H 7.090477 9.349099 4.862101 3.484374 8.221725 40 H 5.507945 7.693217 2.492083 5.632723 6.770293 41 H 3.959294 4.911731 4.922408 10.755411 4.542915 42 H 6.473417 5.757273 8.248439 14.921768 6.350130 43 H 6.046245 5.200237 7.413645 14.632968 6.069665 44 H 3.282810 3.900796 3.764378 10.636334 4.106706 45 H 2.614773 4.194880 2.694356 8.932840 3.811810 46 H 5.622791 7.071654 2.925225 9.532045 6.709876 47 H 6.653378 7.842075 3.442708 10.484577 7.719400 48 H 5.883877 6.795906 4.133232 11.228412 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696272 2.529091 1.560367 0.000000 15 C 5.865805 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644125 4.772842 3.903955 4.683450 18 C 6.702961 4.263325 4.239466 3.656738 4.326434 19 C 10.730740 8.837650 8.883713 8.882134 9.192012 20 C 7.543910 5.242768 5.251222 4.912999 5.438425 21 C 8.528470 6.307842 6.508913 6.130992 6.725991 22 C 9.482951 7.379774 7.568372 7.321349 7.829932 23 C 9.563821 7.549695 7.587106 7.508779 7.869180 24 C 8.700066 6.689636 6.544534 6.558745 6.808061 25 C 7.654344 5.489421 5.290309 5.200557 5.507873 26 C 3.286686 2.527581 1.516864 2.516092 3.004559 27 C 4.015940 3.635035 2.525563 3.555352 3.568934 28 C 4.597010 4.770497 3.793369 4.696418 4.573075 29 C 4.611659 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384338 3.832071 4.406298 4.702607 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120724 6.636842 7.565517 33 H 1.077257 2.824837 3.698114 4.708378 5.895252 34 H 4.697015 2.633771 1.919648 2.483455 3.013869 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920461 5.584580 5.822669 4.937016 5.689073 37 H 8.702484 6.484990 6.814032 6.306308 7.010538 38 H 10.308096 8.251581 8.534814 8.253747 8.806342 39 H 9.005107 7.135519 6.874234 7.026170 7.143400 40 H 7.113680 4.984603 4.556741 4.566842 4.735445 41 H 4.521890 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152908 5.413376 6.115615 6.037959 43 H 4.440117 5.042628 4.676277 5.094724 5.453749 44 H 2.641376 1.086391 2.182793 2.664381 4.134890 45 H 3.273564 1.087388 2.157177 2.845422 4.211858 46 H 6.180246 4.173882 2.771186 2.157545 1.088315 47 H 6.752930 4.686625 3.498718 2.163836 1.088398 48 H 5.817107 4.236183 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937978 3.753349 2.446846 2.417524 25 C 4.140313 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192120 5.723859 10.261831 6.736604 27 C 4.828743 7.189091 6.532472 10.539374 7.366109 28 C 6.072040 8.467760 7.876907 11.882601 8.742263 29 C 6.522584 8.911161 8.508712 12.903267 9.519750 30 C 5.828404 8.133701 7.910524 12.685553 9.047989 31 C 4.499299 6.780694 6.560071 11.429130 7.715334 32 H 7.056277 8.494463 7.725614 10.095602 8.029960 33 H 5.475623 7.186625 7.019945 11.443354 8.012826 34 H 2.475526 4.219762 3.209163 7.091235 3.807379 35 H 2.117476 4.259316 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719393 2.721822 4.570812 2.155593 38 H 6.851587 5.051158 4.634888 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104818 6.271749 9.807042 6.924376 42 H 7.579830 9.970925 9.580756 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557686 9.809166 44 H 3.045360 4.662969 4.600187 9.537715 5.744854 45 H 2.630116 3.928213 3.453825 7.855890 4.313816 46 H 2.745221 4.783691 4.141542 8.473326 5.015212 47 H 2.699292 4.527030 4.395818 9.380714 5.560384 48 H 3.427760 5.713929 5.375395 10.150838 6.475443 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002527 7.889287 6.678363 27 C 8.708340 9.621393 9.373710 8.144678 7.051944 28 C 10.085288 11.002944 10.737475 9.490125 8.418091 29 C 10.820781 11.835261 11.697758 10.510045 9.360670 30 C 10.278913 11.387224 11.410100 10.320391 9.088988 31 C 8.922696 10.050319 10.128465 9.088326 7.828922 32 H 8.952160 9.515719 9.234425 8.341243 7.701105 33 H 8.978933 10.029589 10.217180 9.383658 8.255841 34 H 5.152253 6.030221 5.847306 4.707380 3.523100 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289016 9.090323 8.710363 7.424906 6.429670 42 H 11.895414 12.901257 12.738031 11.530910 10.401181 43 H 10.988958 12.147510 12.255280 11.215609 9.954353 44 H 6.706758 7.877223 8.208380 7.448737 6.200837 45 H 5.307368 6.354002 6.568929 5.799437 4.633505 46 H 6.364342 7.339630 7.212864 6.060838 4.841166 47 H 6.750111 7.894854 8.043401 7.082266 5.781784 48 H 7.781488 8.868906 8.852945 7.736319 6.466765 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146368 5.145837 5.725088 6.274676 6.269720 33 H 3.384816 4.294045 4.722383 4.435490 3.549175 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948627 4.037521 36 H 7.235089 8.257739 9.529634 9.937885 9.111971 37 H 8.324822 9.154262 10.513476 11.134162 10.469995 38 H 10.034889 10.648209 12.030636 12.830823 12.334613 39 H 8.106737 8.179951 9.477242 10.591417 10.541769 40 H 5.850906 6.104231 7.452410 8.450287 8.274847 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360032 3.612585 4.717628 5.485754 5.324493 47 H 3.996326 4.612013 5.523562 5.913395 5.448323 48 H 2.664189 3.039426 3.796012 4.215339 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728744 0.000000 33 H 2.925686 4.152312 0.000000 34 H 4.416534 5.378313 5.239261 0.000000 35 H 2.802888 7.007240 4.400763 3.492130 0.000000 36 H 7.762245 9.341131 8.022036 5.255939 5.199293 37 H 9.095778 9.397589 9.049945 5.699001 6.827654 38 H 10.983215 10.334234 10.833386 7.059760 8.936287 39 H 9.382300 8.349354 9.757014 4.968031 8.038921 40 H 7.071522 7.170778 7.728581 2.697888 5.585440 41 H 3.358203 5.068176 4.992402 3.153526 4.414105 42 H 3.376697 6.959515 5.209127 6.904069 5.946089 43 H 2.129267 6.949375 3.779319 6.532674 4.528908 44 H 2.970168 5.152673 2.544664 3.532862 2.452071 45 H 4.131226 4.678885 3.707848 2.392766 3.254885 46 H 4.353085 7.437953 6.386789 2.556852 3.053973 47 H 4.501030 8.581266 6.690932 3.842503 2.509433 48 H 3.199721 7.599715 5.770373 3.655809 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178068 8.845872 10.140860 7.356129 5.430050 42 H 10.993066 12.212220 13.901578 11.573621 9.471835 43 H 9.607847 11.095337 13.061155 11.490822 9.186488 44 H 5.523319 6.715909 8.683775 7.987753 5.781770 45 H 4.825211 5.497313 7.203565 6.323038 4.276906 46 H 5.801271 6.804482 8.360285 6.285671 3.968371 47 H 5.430137 6.938933 8.819485 7.495891 5.128473 48 H 6.718473 8.073491 9.858019 7.989841 5.623883 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243965 4.713563 0.000000 45 H 4.477672 7.181811 6.118638 1.767397 0.000000 46 H 3.373236 6.437563 6.188006 4.651099 4.329902 47 H 4.721967 6.816994 6.074839 4.767970 4.905320 48 H 3.316990 5.104599 4.705757 4.427633 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769127218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370655158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000027 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2237 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3167 2639. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004739 0.000001705 2 9 0.000002538 0.000003805 0.000001747 3 9 -0.000001914 -0.000001781 -0.000001057 4 8 -0.000000765 -0.000001218 -0.000000599 5 7 0.000004132 -0.000000799 0.000000096 6 7 0.000003926 -0.000003100 -0.000000400 7 7 0.000006501 -0.000002516 0.000000117 8 7 -0.000001430 0.000001116 0.000000122 9 7 -0.000003518 -0.000006594 -0.000002958 10 6 0.000005210 -0.000003984 -0.000000591 11 6 0.000005303 -0.000000906 0.000000675 12 6 0.000002659 0.000000270 0.000000588 13 6 0.000000075 0.000000878 0.000000206 14 6 -0.000000898 0.000002697 0.000000777 15 6 -0.000003336 0.000003035 0.000000698 16 6 -0.000000487 0.000002504 0.000000890 17 6 -0.000000471 0.000003222 0.000000996 18 6 -0.000000953 0.000001315 0.000000319 19 6 -0.000002654 -0.000005445 -0.000002260 20 6 -0.000001506 -0.000000423 -0.000000333 21 6 -0.000000984 -0.000000292 -0.000000318 22 6 -0.000001426 -0.000001912 -0.000000966 23 6 -0.000002595 -0.000003595 -0.000001697 24 6 -0.000003045 -0.000003764 -0.000001837 25 6 -0.000002630 -0.000002137 -0.000001175 26 6 0.000000424 0.000000865 0.000000467 27 6 -0.000000847 -0.000000597 -0.000000359 28 6 -0.000001186 -0.000000299 0.000000024 29 6 0.000000316 0.000001203 0.000000344 30 6 0.000001371 0.000002593 0.000001090 31 6 0.000001205 0.000002452 0.000001126 32 1 0.000005585 -0.000005608 -0.000001159 33 1 0.000005803 0.000000932 0.000001292 34 1 -0.000001097 -0.000000992 -0.000000545 35 1 -0.000000088 0.000004111 0.000001456 36 1 -0.000000021 0.000003893 0.000001385 37 1 -0.000000075 0.000001024 0.000000351 38 1 -0.000000953 -0.000001829 -0.000000760 39 1 -0.000003890 -0.000005089 -0.000002435 40 1 -0.000003036 -0.000002204 -0.000001282 41 1 -0.000001786 -0.000001706 -0.000000922 42 1 0.000000125 0.000001266 0.000000487 43 1 0.000002253 0.000003803 0.000001728 44 1 0.000003419 0.000002092 0.000001203 45 1 0.000002584 -0.000000020 0.000000444 46 1 -0.000004173 0.000001588 -0.000000148 47 1 -0.000004150 0.000004301 0.000000921 48 1 -0.000003452 0.000003109 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000060 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.36D-11 DEPred=-1.84D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.81546716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42069 0.57931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 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0.00000 1.88497 A18 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 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A73 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 -0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 -0.00000 0.00000 2.12194 A80 2.08350 -0.00000 -0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 -0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 -0.00001 0.00000 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 -0.00000 0.00000 -0.00000 -3.12019 D5 1.23638 0.00000 -0.00001 -0.00000 -0.00001 1.23637 D6 -0.85901 0.00000 -0.00001 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0.00597 D25 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D26 -0.00611 0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00001 -0.00000 0.00001 -3.13887 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01048 D29 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D30 1.24670 -0.00000 0.00000 0.00000 0.00000 1.24671 D31 -2.92476 -0.00000 0.00000 -0.00000 0.00000 -2.92475 D32 -0.81385 0.00000 0.00001 0.00000 0.00001 -0.81384 D33 -2.92812 -0.00000 0.00000 0.00000 0.00000 -2.92812 D34 -0.81640 -0.00000 0.00000 -0.00000 0.00000 -0.81639 D35 1.29452 0.00000 0.00000 0.00000 0.00000 1.29452 D36 -0.84438 -0.00000 0.00000 0.00000 0.00000 -0.84438 D37 1.26734 -0.00000 0.00000 -0.00000 0.00000 1.26734 D38 -2.90493 0.00000 0.00000 0.00000 0.00000 -2.90493 D39 -0.97872 0.00000 0.00000 0.00000 0.00000 -0.97872 D40 1.14626 0.00000 0.00000 0.00000 0.00000 1.14626 D41 -3.07389 0.00000 0.00000 0.00000 0.00000 -3.07389 D42 -3.08209 0.00000 0.00000 0.00000 0.00000 -3.08208 D43 -0.95710 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-0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.347044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102047 6.705068 2 9 0 -1.702565 11.028474 3.033278 3 9 0 2.318828 9.176360 -0.076742 4 8 0 1.178285 8.316396 4.488229 5 7 0 1.080214 11.285393 4.982137 6 7 0 2.363789 11.070269 5.335496 7 7 0 2.163360 13.021389 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013481 12.030608 10 6 0 2.969199 12.138475 4.854024 11 6 0 0.981873 12.445087 4.312212 12 6 0 0.046746 10.313274 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170224 7.374759 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819460 4.524367 11.314608 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275951 10.079602 22 6 0 0.688109 5.664678 10.935349 23 6 0 1.889300 5.153234 10.433617 24 6 0 2.179059 5.260898 9.070846 25 6 0 1.273964 5.871897 8.223262 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993048 28 6 0 1.315263 9.632003 0.691716 29 6 0 0.419269 10.535676 0.152277 30 6 0 -0.609692 11.000309 0.959596 31 6 0 -0.701804 10.541719 2.258281 32 1 0 4.029106 12.288362 4.976003 33 1 0 0.044321 12.819366 3.936185 34 1 0 0.998555 7.859066 5.327144 35 1 0 -2.084889 8.972557 4.124024 36 1 0 -2.727219 7.231649 8.980905 37 1 0 -1.123471 6.681967 10.483717 38 1 0 0.467938 5.586110 11.989914 39 1 0 3.106870 4.864892 8.684395 40 1 0 1.491728 5.950136 7.168682 41 1 0 1.938773 8.470459 2.379786 42 1 0 0.529067 10.867681 -0.869144 43 1 0 -1.335772 11.712383 0.596531 44 1 0 -0.907776 10.831031 5.207140 45 1 0 0.197774 9.919853 6.242131 46 1 0 -0.407927 6.452240 3.720855 47 1 0 -2.174131 6.514485 3.626848 48 1 0 -1.195184 7.385560 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381523 3.407039 5.619114 3.011396 0.000000 6 N 6.198013 4.673028 5.734216 3.115621 1.348595 7 N 7.487640 4.506751 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221965 9.008062 10.429953 10 C 7.361449 5.135425 5.788745 4.236682 2.076638 11 C 6.298634 3.293732 5.633378 4.137107 1.342893 12 C 3.966395 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300230 17 C 1.712111 6.241048 9.475708 4.993803 5.949937 18 C 2.538531 6.273896 8.763290 4.101128 5.465134 19 C 8.172122 11.460041 12.314809 7.979497 9.425319 20 C 3.975685 7.546533 9.492252 4.775287 6.240488 21 C 4.688787 8.629799 10.860214 6.111161 7.261953 22 C 6.060152 9.845220 11.672930 6.988364 8.196763 23 C 6.749431 10.108657 11.262223 6.771910 8.244794 24 C 6.283862 9.207832 9.951319 5.598035 7.363393 25 C 4.971696 7.898477 8.994513 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831206 2.344210 3.602362 4.780324 4.372400 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279862 6.181710 6.175746 4.913412 3.114795 33 H 6.212973 2.659726 5.877794 4.676255 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130222 10.549192 6.050931 6.849783 37 H 4.411149 8.645029 11.383968 6.626863 7.504342 38 H 6.754000 10.702885 12.724774 8.014632 9.053489 39 H 7.106638 9.646530 9.796289 5.765425 7.683547 40 H 4.914381 7.286603 7.974257 3.589186 5.780596 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892006 43 H 7.266501 2.557343 4.498979 5.744434 5.025220 44 H 3.697074 2.323005 6.408458 3.345426 2.051628 45 H 3.623227 3.890638 6.706699 2.570729 2.056936 46 H 4.224706 4.805286 5.410894 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648317 3.725418 4.679273 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685972 0.000000 9 N 9.802499 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857508 0.000000 11 C 2.201574 1.318223 5.760059 11.721270 2.082555 12 C 2.439447 3.586973 3.289161 9.912099 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133423 10.287276 6.727851 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457481 8.095981 2.300788 7.744513 7.710898 18 C 5.735001 7.614984 1.376318 6.843999 7.039717 19 C 8.877288 11.092825 6.465357 1.159306 9.986801 20 C 6.213903 8.285745 2.455675 5.377983 7.509305 21 C 7.218154 9.248104 3.729225 4.819468 8.471424 22 C 7.961574 10.073543 4.867495 3.501175 9.170383 23 C 7.824786 10.033375 5.070903 2.586476 9.005089 24 C 6.909107 9.155108 4.228731 3.501991 8.105985 25 C 6.045657 8.245103 2.849338 4.821079 7.314067 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008861 4.540351 5.169765 11.529892 4.474939 28 C 4.973198 4.961103 6.512329 12.854693 5.132515 29 C 5.561718 5.071183 7.179929 13.913672 5.583685 30 C 5.291028 4.729129 6.659035 13.743794 5.410217 31 C 4.375669 4.264051 5.336795 12.506176 4.771140 32 H 2.094341 2.144582 6.878296 10.883365 1.077380 33 H 3.224491 2.146679 6.089707 12.471030 3.140215 34 H 3.489378 5.407939 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344547 8.953422 3.340411 7.705257 8.576553 37 H 7.610674 9.502784 4.075150 5.620155 8.844030 38 H 8.829017 10.891519 5.825491 3.482319 10.005535 39 H 7.090416 9.349039 4.862102 3.484375 8.221661 40 H 5.507887 7.693166 2.492084 5.632723 6.770236 41 H 3.959277 4.911736 4.922412 10.755424 4.542904 42 H 6.473392 5.757263 8.248441 14.921773 6.350104 43 H 6.046226 5.200224 7.413643 14.632961 6.069643 44 H 3.282811 3.900794 3.764363 10.636303 4.106706 45 H 2.614778 4.194881 2.694341 8.932808 3.811813 46 H 5.622781 7.071653 2.925243 9.532079 6.709868 47 H 6.653372 7.842078 3.442716 10.484599 7.719396 48 H 5.883872 6.795911 4.133243 11.228440 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055154 4.644140 4.772849 3.903954 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730707 8.837625 8.883708 8.882138 9.192034 20 C 7.543898 5.242756 5.251221 4.913001 5.438436 21 C 8.528470 6.307842 6.508918 6.130994 6.725996 22 C 9.482942 7.379767 7.568374 7.321352 7.829943 23 C 9.563794 7.549673 7.587102 7.508783 7.869199 24 C 8.700025 6.689602 6.544524 6.558749 6.808086 25 C 7.654309 5.489390 5.290299 5.200560 5.507896 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568935 28 C 4.597018 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077257 2.824838 3.698126 4.708384 5.895265 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584598 5.822677 4.937015 5.689063 37 H 8.702500 6.485004 6.814044 6.306309 7.010536 38 H 10.308095 8.251580 8.534820 8.253749 8.806349 39 H 9.005052 7.135475 6.874218 7.026174 7.143432 40 H 7.113632 4.984559 4.556724 4.566846 4.735476 41 H 4.521902 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453754 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056282 8.494496 7.725627 10.095581 8.029963 33 H 5.475624 7.186632 7.019938 11.443317 8.012809 34 H 2.475529 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807053 6.924384 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473447 8.682422 8.600892 13.557679 9.809164 44 H 3.045360 4.662980 4.600181 9.537686 5.744838 45 H 2.630121 3.928234 3.453824 7.855859 4.313802 46 H 2.745225 4.783690 4.141554 8.473358 5.015232 47 H 2.699288 4.527012 4.395815 9.380734 5.560390 48 H 3.427760 5.713921 5.375400 10.150864 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054911 9.002526 7.889281 6.678357 27 C 8.708349 9.621403 9.373716 8.144679 7.051944 28 C 10.085297 11.002954 10.737482 9.490128 8.418092 29 C 10.820787 11.835267 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922697 10.050318 10.128460 9.088316 7.828914 32 H 8.952187 9.515737 9.234412 8.341203 7.701072 33 H 8.978924 10.029572 10.217149 9.383618 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523093 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289029 9.090337 8.710374 7.424911 6.429673 42 H 11.895421 12.901263 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255275 11.215601 9.954346 44 H 6.706752 7.877209 8.208354 7.448702 6.200805 45 H 5.307369 6.353994 6.568901 5.799395 4.633466 46 H 6.364357 7.339650 7.212893 6.060874 4.841200 47 H 6.750107 7.894857 8.043418 7.082292 5.781807 48 H 7.781495 8.868919 8.852968 7.736348 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725059 6.274644 6.269692 33 H 3.384837 4.294070 4.722410 4.435515 3.549195 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937889 9.111976 37 H 8.324833 9.154275 10.513488 11.134172 10.470001 38 H 10.034896 10.648221 12.030648 12.830831 12.334616 39 H 8.106726 8.179948 9.477242 10.591413 10.541759 40 H 5.850894 6.104225 7.452407 8.450283 8.274839 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378308 5.239266 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341172 8.022045 5.255950 5.199292 37 H 9.095784 9.397639 9.049949 5.699018 6.827651 38 H 10.983217 10.334265 10.833374 7.059773 8.936284 39 H 9.382287 8.349287 9.756964 4.968018 8.038922 40 H 7.071510 7.170720 7.728540 2.697868 5.585442 41 H 3.358203 5.068157 4.992426 3.153527 4.414105 42 H 3.376697 6.959479 5.209150 6.904070 5.946091 43 H 2.129267 6.949348 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254888 46 H 4.353083 7.437942 6.386798 2.556856 3.053972 47 H 4.501037 8.581260 6.690945 3.842505 2.509436 48 H 3.199726 7.599709 5.770391 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845889 10.140877 7.356131 5.430046 42 H 10.993070 12.212230 13.901587 11.573619 9.471833 43 H 9.607851 11.095341 13.061155 11.490811 9.186479 44 H 5.523334 6.715915 8.683767 7.987710 5.781730 45 H 4.825236 5.497331 7.203564 6.322984 4.276852 46 H 5.801268 6.804490 8.360302 6.285714 3.968413 47 H 5.430115 6.938918 8.819483 7.495926 5.128509 48 H 6.718462 8.073491 9.858029 7.989877 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651097 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905321 48 H 3.316997 5.104607 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769566158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371094119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000016 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2774 1539. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004738 0.000001685 2 9 0.000002549 0.000003765 0.000001748 3 9 -0.000002051 -0.000001717 -0.000000935 4 8 -0.000000856 -0.000001086 -0.000000521 5 7 0.000003980 -0.000001027 0.000000241 6 7 0.000003924 -0.000003128 -0.000000450 7 7 0.000006276 -0.000002541 0.000000081 8 7 -0.000001295 0.000000983 0.000000177 9 7 -0.000003351 -0.000006687 -0.000002895 10 6 0.000005295 -0.000003944 -0.000000568 11 6 0.000005472 -0.000000713 0.000000607 12 6 0.000002631 0.000000485 0.000000602 13 6 0.000000283 0.000000769 0.000000315 14 6 -0.000000915 0.000002723 0.000000821 15 6 -0.000003318 0.000002956 0.000000518 16 6 -0.000000771 0.000002657 0.000000820 17 6 -0.000000294 0.000003243 0.000001110 18 6 -0.000001040 0.000001310 0.000000306 19 6 -0.000003019 -0.000005271 -0.000002417 20 6 -0.000001523 -0.000000381 -0.000000417 21 6 -0.000000912 -0.000000306 -0.000000242 22 6 -0.000001370 -0.000001917 -0.000000904 23 6 -0.000002500 -0.000003647 -0.000001666 24 6 -0.000003082 -0.000003769 -0.000001813 25 6 -0.000002599 -0.000002147 -0.000001169 26 6 0.000000218 0.000000898 0.000000352 27 6 -0.000000912 -0.000000516 -0.000000325 28 6 -0.000000936 -0.000000321 -0.000000296 29 6 0.000000186 0.000001172 0.000000461 30 6 0.000001366 0.000002565 0.000001145 31 6 0.000001393 0.000002385 0.000001071 32 1 0.000005588 -0.000005625 -0.000001113 33 1 0.000005852 0.000000817 0.000001224 34 1 -0.000001103 -0.000000997 -0.000000534 35 1 -0.000000046 0.000004095 0.000001454 36 1 -0.000000059 0.000003894 0.000001376 37 1 -0.000000084 0.000001036 0.000000355 38 1 -0.000000945 -0.000001814 -0.000000817 39 1 -0.000003906 -0.000005115 -0.000002445 40 1 -0.000003057 -0.000002228 -0.000001276 41 1 -0.000001780 -0.000001738 -0.000000899 42 1 0.000000134 0.000001259 0.000000480 43 1 0.000002257 0.000003801 0.000001711 44 1 0.000003470 0.000001987 0.000001262 45 1 0.000002606 0.000000025 0.000000414 46 1 -0.000004192 0.000001590 -0.000000101 47 1 -0.000004143 0.000004355 0.000000895 48 1 -0.000003445 0.000003126 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -4.68D-11 DEPred=-2.35D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.79268687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -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 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.537433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102073 6.705078 2 9 0 -1.702573 11.028464 3.033265 3 9 0 2.318841 9.176359 -0.076733 4 8 0 1.178289 8.316411 4.488240 5 7 0 1.080200 11.285406 4.982138 6 7 0 2.363772 11.070293 5.335518 7 7 0 2.163347 13.021399 4.213836 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013442 12.030590 10 6 0 2.969182 12.138498 4.854044 11 6 0 0.981863 12.445092 4.312198 12 6 0 0.046734 10.313284 5.239720 13 6 0 0.063704 9.133619 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259679 7.087759 3.486268 16 6 0 -1.426511 7.894096 5.823191 17 6 0 -2.170213 7.374785 8.071377 18 6 0 -0.876675 7.028129 7.795304 19 6 0 2.819455 4.524338 11.314594 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207131 6.275971 10.079606 22 6 0 0.688123 5.664688 10.935349 23 6 0 1.889298 5.153215 10.433607 24 6 0 2.179043 5.260859 9.070833 25 6 0 1.273951 5.871869 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175154 1.993054 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535664 0.152273 30 6 0 -0.609693 11.000295 0.959587 31 6 0 -0.701807 10.541711 2.258273 32 1 0 4.029086 12.288392 4.976037 33 1 0 0.044314 12.819360 3.936153 34 1 0 0.998556 7.859077 5.327152 35 1 0 -2.084888 8.972551 4.124020 36 1 0 -2.727205 7.231684 8.980918 37 1 0 -1.123442 6.682010 10.483728 38 1 0 0.467963 5.586135 11.989917 39 1 0 3.106842 4.864830 8.684374 40 1 0 1.491704 5.950093 7.168669 41 1 0 1.938783 8.470468 2.379798 42 1 0 0.529072 10.867665 -0.869149 43 1 0 -1.335777 11.712361 0.596516 44 1 0 -0.907790 10.831037 5.207130 45 1 0 0.197758 9.919868 6.242131 46 1 0 -0.407913 6.452239 3.720870 47 1 0 -2.174116 6.514478 3.626850 48 1 0 -1.195164 7.385552 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381499 3.407044 5.619118 3.011393 0.000000 6 N 6.197985 4.673037 5.734236 3.115624 1.348595 7 N 7.487618 4.506759 5.763462 4.814826 2.185673 8 N 2.551168 5.225254 7.393329 2.797033 4.522064 9 N 9.328763 12.570263 13.221953 9.008060 10.429977 10 C 7.361423 5.135436 5.788762 4.236680 2.076638 11 C 6.298615 3.293736 5.633368 4.137098 1.342893 12 C 3.966374 2.905168 5.892346 2.415086 1.442020 13 C 3.993395 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753264 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205253 7.104995 2.957267 4.300227 17 C 1.712111 6.241044 9.475705 4.993796 5.949920 18 C 2.538531 6.273898 8.763285 4.101124 5.465132 19 C 8.172122 11.460053 12.314798 7.979496 9.425341 20 C 3.975685 7.546539 9.492245 4.775284 6.240494 21 C 4.688788 8.629801 10.860203 6.111150 7.261945 22 C 6.060153 9.845224 11.672918 6.988355 8.196762 23 C 6.749431 10.108667 11.262213 6.771908 8.244812 24 C 6.283861 9.207846 9.951314 5.598041 7.363426 25 C 4.971694 7.898490 8.994510 4.464891 6.312586 26 C 5.203094 2.364142 3.615168 2.348882 2.871533 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780325 4.372407 31 C 5.528745 1.356124 4.054720 3.668715 3.338872 32 H 8.279834 6.181723 6.175773 4.913413 3.114795 33 H 6.212959 2.659723 5.877770 4.676242 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358536 6.089392 3.348358 4.012910 36 H 2.442867 7.130216 10.549189 6.050923 6.849762 37 H 4.411152 8.645024 11.383954 6.626847 7.504317 38 H 6.754001 10.702887 12.724760 8.014620 9.053480 39 H 7.106636 9.646548 9.796286 5.765438 7.683595 40 H 4.914378 7.286620 7.974258 3.589205 5.780642 41 H 6.502118 4.497759 2.584041 2.246689 3.928513 42 H 8.762995 4.498326 2.586834 5.969254 5.892013 43 H 7.266495 2.557342 4.498978 5.744434 5.025228 44 H 3.697054 2.323004 6.408457 3.345426 2.051628 45 H 3.623199 3.890638 6.706701 2.570729 2.056935 46 H 4.224716 4.805287 5.410897 2.565157 5.211985 47 H 3.539187 4.577200 6.402250 3.902252 5.932043 48 H 4.648330 3.725417 4.679269 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685979 0.000000 9 N 9.802518 12.009859 7.607105 0.000000 10 C 1.318864 1.356005 6.148282 10.857529 0.000000 11 C 2.201574 1.318223 5.760067 11.721299 2.082555 12 C 2.439447 3.586973 3.289171 9.912121 3.467110 13 C 3.200930 4.418587 2.955141 9.963444 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692951 6.888726 3.133414 10.287256 6.727855 16 C 4.969134 6.462689 1.301350 8.865829 6.186785 17 C 6.457455 8.095964 2.300788 7.744513 7.710874 18 C 5.734991 7.614981 1.376318 6.843998 7.039708 19 C 8.877304 11.092849 6.465355 1.159306 9.986819 20 C 6.213901 8.285750 2.455674 5.377982 7.509304 21 C 7.218132 9.248094 3.729224 4.819468 8.471404 22 C 7.961561 10.073541 4.867494 3.501175 9.170371 23 C 7.824797 10.033394 5.070902 2.586476 9.005102 24 C 6.909140 9.155143 4.228730 3.501991 8.106019 25 C 6.045687 8.245134 2.849338 4.821079 7.314097 26 C 3.629075 4.166224 4.411394 11.314361 4.264340 27 C 4.008877 4.540349 5.169764 11.529886 4.474951 28 C 4.973218 4.961104 6.512327 12.854687 5.132533 29 C 5.561738 5.071190 7.179928 13.913670 5.583705 30 C 5.291046 4.729139 6.659036 13.743798 5.410236 31 C 4.375683 4.264057 5.336797 12.506181 4.771154 32 H 2.094341 2.144582 6.878298 10.883382 1.077380 33 H 3.224491 2.146679 6.089716 12.471062 3.140215 34 H 3.489383 5.407937 1.967710 8.146242 4.735044 35 H 5.065454 5.869305 3.314984 10.914990 6.008309 36 H 7.344515 8.953400 3.340411 7.705258 8.576522 37 H 7.610633 9.502757 4.075149 5.620155 8.843990 38 H 8.828992 10.891507 5.825490 3.482319 10.005511 39 H 7.090470 9.349092 4.862101 3.484374 8.221717 40 H 5.507939 7.693213 2.492084 5.632723 6.770287 41 H 3.959291 4.911730 4.922409 10.755414 4.542913 42 H 6.473414 5.757271 8.248440 14.921769 6.350126 43 H 6.046243 5.200236 7.413645 14.632967 6.069663 44 H 3.282810 3.900796 3.764376 10.636329 4.106706 45 H 2.614773 4.194880 2.694353 8.932835 3.811810 46 H 5.622788 7.071652 2.925229 9.532052 6.709873 47 H 6.653376 7.842076 3.442708 10.484578 7.719399 48 H 5.883878 6.795908 4.133234 11.228418 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055142 4.644127 4.772843 3.903955 4.683448 18 C 6.702960 4.263325 4.239466 3.656738 4.326435 19 C 10.730733 8.837646 8.883712 8.882134 9.192016 20 C 7.543907 5.242765 5.251222 4.912999 5.438427 21 C 8.528467 6.307840 6.508913 6.130992 6.725992 22 C 9.482947 7.379771 7.568371 7.321350 7.829934 23 C 9.563815 7.549691 7.587106 7.508780 7.869183 24 C 8.700060 6.689632 6.544534 6.558746 6.808064 25 C 7.654340 5.489417 5.290309 5.200558 5.507876 26 C 3.286687 2.527581 1.516864 2.516092 3.004560 27 C 4.015941 3.635035 2.525563 3.555352 3.568934 28 C 4.597011 4.770497 3.793369 4.696418 4.573076 29 C 4.611659 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698116 4.708380 5.895255 34 H 4.697014 2.633770 1.919648 2.483455 3.013870 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920464 5.584582 5.822670 4.937016 5.689071 37 H 8.702482 6.484989 6.814032 6.306307 7.010538 38 H 10.308092 8.251578 8.534814 8.253747 8.806343 39 H 9.005100 7.135514 6.874233 7.026171 7.143405 40 H 7.113675 4.984599 4.556741 4.566844 4.735449 41 H 4.521891 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152908 5.413376 6.115616 6.037961 43 H 4.440117 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173881 2.771184 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236185 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366111 28 C 6.072040 8.467760 7.876908 11.882602 8.742264 29 C 6.522584 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560072 11.429130 7.715334 32 H 7.056277 8.494467 7.725614 10.095595 8.029958 33 H 5.475624 7.186627 7.019944 11.443347 8.012823 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579830 9.970926 9.580757 13.925777 10.588266 43 H 6.473446 8.682419 8.600892 13.557685 9.809166 44 H 3.045361 4.662971 4.600187 9.537711 5.744851 45 H 2.630116 3.928215 3.453824 7.855884 4.313813 46 H 2.745223 4.783692 4.141546 8.473332 5.015216 47 H 2.699291 4.527026 4.395816 9.380715 5.560383 48 H 3.427760 5.713927 5.375396 10.150843 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002527 7.889287 6.678363 27 C 8.708340 9.621394 9.373711 8.144680 7.051946 28 C 10.085289 11.002945 10.737476 9.490127 8.418092 29 C 10.820781 11.835261 11.697759 10.510046 9.360671 30 C 10.278912 11.387223 11.410099 10.320392 9.088988 31 C 8.922695 10.050318 10.128465 9.088325 7.828922 32 H 8.952159 9.515717 9.234420 8.341237 7.701100 33 H 8.978929 10.029584 10.217175 9.383652 8.255838 34 H 5.152254 6.030222 5.847307 4.707381 3.523100 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710366 7.424909 6.429672 42 H 11.895415 12.901257 12.738032 11.530912 10.401182 43 H 10.988957 12.147509 12.255280 11.215609 9.954353 44 H 6.706755 7.877219 8.208376 7.448733 6.200833 45 H 5.307366 6.353999 6.568924 5.799431 4.633500 46 H 6.364347 7.339635 7.212870 6.060844 4.841172 47 H 6.750109 7.894853 8.043402 7.082267 5.781784 48 H 7.781490 8.868909 8.852950 7.736325 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146366 5.145834 5.725084 6.274672 6.269716 33 H 3.384820 4.294048 4.722387 4.435494 3.549179 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235090 8.257739 9.529635 9.937886 9.111972 37 H 8.324822 9.154262 10.513476 11.134162 10.469994 38 H 10.034889 10.648210 12.030637 12.830823 12.334612 39 H 8.106737 8.179953 9.477244 10.591418 10.541769 40 H 5.850906 6.104233 7.452412 8.450289 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360030 3.612582 4.717626 5.485752 5.324491 47 H 3.996328 4.612015 5.523564 5.913399 5.448327 48 H 2.664192 3.039430 3.796016 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728742 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378311 5.239261 0.000000 35 H 2.802889 7.007240 4.400765 3.492131 0.000000 36 H 7.762246 9.341136 8.022038 5.255941 5.199293 37 H 9.095777 9.397591 9.049942 5.699003 6.827652 38 H 10.983214 10.334232 10.833380 7.059762 8.936286 39 H 9.382300 8.349345 9.757009 4.968030 8.038922 40 H 7.071523 7.170772 7.728578 2.697888 5.585441 41 H 3.358203 5.068172 4.992405 3.153526 4.414105 42 H 3.376697 6.959510 5.209130 6.904069 5.946090 43 H 2.129267 6.949372 3.779322 6.532674 4.528908 44 H 2.970168 5.152673 2.544664 3.532861 2.452072 45 H 4.131226 4.678886 3.707848 2.392764 3.254885 46 H 4.353084 7.437949 6.386789 2.556852 3.053973 47 H 4.501033 8.581265 6.690936 3.842502 2.509434 48 H 3.199723 7.599716 5.770377 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845874 10.140862 7.356132 5.430052 42 H 10.993067 12.212220 13.901579 11.573623 9.471837 43 H 9.607848 11.095335 13.061153 11.490822 9.186489 44 H 5.523322 6.715907 8.683772 7.987748 5.781767 45 H 4.825214 5.497311 7.203561 6.323031 4.276901 46 H 5.801272 6.804486 8.360290 6.285678 3.968377 47 H 5.430132 6.938930 8.819484 7.495893 5.128475 48 H 6.718470 8.073492 9.858022 7.989848 5.623889 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373233 6.437561 6.188005 4.651099 4.329901 47 H 4.721968 6.816999 6.074844 4.767971 4.905319 48 H 3.316994 5.104602 4.705758 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769085418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370613370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000011 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000004734 0.000001711 2 9 0.000002503 0.000003808 0.000001783 3 9 -0.000002032 -0.000001731 -0.000000962 4 8 -0.000000808 -0.000001145 -0.000000583 5 7 0.000004201 -0.000000985 0.000000231 6 7 0.000003928 -0.000003067 -0.000000500 7 7 0.000006472 -0.000002495 0.000000116 8 7 -0.000001353 0.000001069 0.000000195 9 7 -0.000003413 -0.000006644 -0.000002899 10 6 0.000005175 -0.000004055 -0.000000561 11 6 0.000005339 -0.000000745 0.000000637 12 6 0.000002637 0.000000388 0.000000596 13 6 0.000000184 0.000000747 0.000000319 14 6 -0.000000905 0.000002704 0.000000769 15 6 -0.000003317 0.000002998 0.000000624 16 6 -0.000000559 0.000002545 0.000000909 17 6 -0.000000424 0.000003221 0.000001045 18 6 -0.000000966 0.000001341 0.000000199 19 6 -0.000002985 -0.000005265 -0.000002480 20 6 -0.000001508 -0.000000418 -0.000000341 21 6 -0.000000978 -0.000000304 -0.000000267 22 6 -0.000001319 -0.000001962 -0.000000971 23 6 -0.000002445 -0.000003669 -0.000001662 24 6 -0.000003073 -0.000003764 -0.000001703 25 6 -0.000002571 -0.000002155 -0.000001163 26 6 0.000000422 0.000000795 0.000000456 27 6 -0.000000801 -0.000000580 -0.000000455 28 6 -0.000001066 -0.000000324 -0.000000097 29 6 0.000000290 0.000001154 0.000000420 30 6 0.000001410 0.000002608 0.000000993 31 6 0.000001181 0.000002518 0.000001095 32 1 0.000005580 -0.000005614 -0.000001152 33 1 0.000005771 0.000000895 0.000001248 34 1 -0.000001114 -0.000000992 -0.000000530 35 1 -0.000000087 0.000004134 0.000001443 36 1 -0.000000045 0.000003890 0.000001378 37 1 -0.000000086 0.000001011 0.000000347 38 1 -0.000000969 -0.000001829 -0.000000790 39 1 -0.000003919 -0.000005067 -0.000002440 40 1 -0.000003046 -0.000002198 -0.000001280 41 1 -0.000001811 -0.000001712 -0.000000909 42 1 0.000000122 0.000001267 0.000000495 43 1 0.000002256 0.000003804 0.000001737 44 1 0.000003404 0.000002054 0.000001220 45 1 0.000002591 -0.000000008 0.000000444 46 1 -0.000004179 0.000001590 -0.000000122 47 1 -0.000004156 0.000004324 0.000000911 48 1 -0.000003451 0.000003129 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 5.46D-12 DEPred=-4.54D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.13045746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 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D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 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 0.000071 0.000004 NO Predicted change in Energy=-4.636294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902097 8.101987 6.705044 2 9 0 -1.702548 11.028498 3.033306 3 9 0 2.318798 9.176361 -0.076763 4 8 0 1.178276 8.316363 4.488205 5 7 0 1.080244 11.285365 4.982134 6 7 0 2.363828 11.070214 5.335448 7 7 0 2.163390 13.021363 4.213842 8 7 0 -0.479516 7.325998 6.511641 9 7 0 3.574675 4.013565 12.030649 10 6 0 2.969237 12.138424 4.853982 11 6 0 0.981898 12.445076 4.312240 12 6 0 0.046771 10.313252 5.239727 13 6 0 0.063704 9.133600 4.237814 14 6 0 -1.257063 8.317694 4.394701 15 6 0 -1.259724 7.087773 3.486249 16 6 0 -1.426520 7.894081 5.823183 17 6 0 -2.170249 7.374701 8.071345 18 6 0 -0.876691 7.028101 7.795292 19 6 0 2.819472 4.524433 11.314638 20 6 0 0.069470 6.386036 8.712875 21 6 0 -0.207183 6.275908 10.079593 22 6 0 0.688080 5.664657 10.935350 23 6 0 1.889306 5.153276 10.433637 24 6 0 2.179093 5.260982 9.070876 25 6 0 1.273993 5.871959 8.223282 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220296 9.175145 1.993035 28 6 0 1.315244 9.632011 0.691708 29 6 0 0.419260 10.535703 0.152285 30 6 0 -0.609688 11.000341 0.959616 31 6 0 -0.701799 10.541737 2.258296 32 1 0 4.029150 12.288292 4.975929 33 1 0 0.044340 12.819380 3.936255 34 1 0 0.998553 7.859042 5.327126 35 1 0 -2.084892 8.972571 4.124034 36 1 0 -2.727251 7.231569 8.980874 37 1 0 -1.123535 6.681875 10.483695 38 1 0 0.467885 5.586057 11.989908 39 1 0 3.106932 4.865025 8.684439 40 1 0 1.491781 5.950230 7.168709 41 1 0 1.938750 8.470439 2.379760 42 1 0 0.529057 10.867719 -0.869133 43 1 0 -1.335761 11.712429 0.596565 44 1 0 -0.907746 10.831020 5.207161 45 1 0 0.197808 9.919821 6.242131 46 1 0 -0.407957 6.452243 3.720822 47 1 0 -2.174163 6.514498 3.626847 48 1 0 -1.195233 7.385578 2.441252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846137 0.000000 3 F 8.625829 5.410560 0.000000 4 O 4.648631 4.215631 4.783233 0.000000 5 N 5.381575 3.407028 5.619106 3.011403 0.000000 6 N 6.198074 4.673009 5.734173 3.115614 1.348595 7 N 7.487691 4.506735 5.763461 4.814847 2.185673 8 N 2.551169 5.225239 7.393339 2.797032 4.522039 9 N 9.328763 12.570224 13.221993 9.008066 10.429901 10 C 7.361509 5.135403 5.788707 4.236682 2.076638 11 C 6.298679 3.293724 5.633395 4.137124 1.342892 12 C 3.966443 2.905166 5.892342 2.415089 1.442021 13 C 3.993423 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789480 2.437133 3.822977 15 C 3.753220 3.991310 5.464711 2.908125 5.033180 16 C 1.731540 4.205255 7.104999 2.957270 4.300237 17 C 1.712110 6.241058 9.475715 4.993819 5.949976 18 C 2.538531 6.273893 8.763300 4.101138 5.465140 19 C 8.172123 11.460016 12.314834 7.979502 9.425270 20 C 3.975686 7.546522 9.492266 4.775295 6.240474 21 C 4.688785 8.629796 10.860238 6.111184 7.261970 22 C 6.060151 9.845211 11.672957 6.988384 8.196763 23 C 6.749432 10.108636 11.262246 6.771915 8.244754 24 C 6.283865 9.207803 9.951333 5.598023 7.363320 25 C 4.971699 7.898451 8.994522 4.464871 6.312491 26 C 5.203113 2.364143 3.615168 2.348881 2.871524 27 C 6.352072 3.613875 2.343239 2.639156 3.661606 28 C 7.502477 4.066980 1.343608 4.020333 4.603973 29 C 7.739060 3.611814 2.347022 4.929683 4.932174 30 C 6.831218 2.344210 3.602362 4.780324 4.372386 31 C 5.528767 1.356124 4.054720 3.668715 3.338855 32 H 8.279926 6.181685 6.175688 4.913408 3.114795 33 H 6.213009 2.659735 5.877845 4.676282 2.126067 34 H 4.144002 4.754262 5.716677 0.972230 3.444616 35 H 2.843827 2.358539 6.089393 3.348357 4.012909 36 H 2.442867 7.130235 10.549199 6.050949 6.849832 37 H 4.411145 8.645038 11.383997 6.626898 7.504394 38 H 6.753996 10.702881 12.724807 8.014660 9.053507 39 H 7.106641 9.646491 9.796297 5.765399 7.683443 40 H 4.914388 7.286570 7.974255 3.589147 5.780497 41 H 6.502126 4.497759 2.584041 2.246687 3.928511 42 H 8.763005 4.498326 2.586834 5.969252 5.891992 43 H 7.266514 2.557343 4.498979 5.744433 5.025205 44 H 3.697121 2.323006 6.408458 3.345427 2.051627 45 H 3.623289 3.890639 6.706694 2.570729 2.056938 46 H 4.224686 4.805283 5.410883 2.565143 5.211979 47 H 3.539111 4.577216 6.402260 3.902243 5.932044 48 H 4.648285 3.725421 4.679285 3.269545 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846359 6.685957 0.000000 9 N 9.802457 12.009772 7.607110 0.000000 10 C 1.318864 1.356005 6.148266 10.857460 0.000000 11 C 2.201574 1.318223 5.760040 11.721208 2.082555 12 C 2.439448 3.586974 3.289139 9.912052 3.467111 13 C 3.200913 4.418593 2.955131 9.963430 4.225015 14 C 4.644591 5.818652 2.463630 10.008942 5.715813 15 C 5.692934 6.888729 3.133444 10.287319 6.727843 16 C 4.969149 6.462697 1.301349 8.865832 6.186798 17 C 6.457538 8.096020 2.300788 7.744512 7.710952 18 C 5.735022 7.614990 1.376318 6.843999 7.039735 19 C 8.877251 11.092771 6.465359 1.159305 9.986760 20 C 6.213905 8.285733 2.455676 5.377983 7.509305 21 C 7.218198 9.248125 3.729227 4.819467 8.471466 22 C 7.961600 10.073546 4.867497 3.501174 9.170407 23 C 7.824759 10.033333 5.070906 2.586476 9.005059 24 C 6.909033 9.155029 4.228733 3.501992 8.105908 25 C 6.045592 8.245036 2.849339 4.821080 7.314001 26 C 3.629034 4.166222 4.411391 11.314357 4.264307 27 C 4.008825 4.540353 5.169768 11.529904 4.474911 28 C 4.973156 4.961098 6.512333 12.854709 5.132477 29 C 5.561675 5.071168 7.179931 13.913679 5.583641 30 C 5.290991 4.729110 6.659033 13.743788 5.410177 31 C 4.375640 4.264038 5.336790 12.506164 4.771111 32 H 2.094341 2.144581 6.878288 10.883324 1.077380 33 H 3.224492 2.146678 6.089687 12.470960 3.140214 34 H 3.489365 5.407939 1.967714 8.146245 4.735036 35 H 5.065445 5.869300 3.314981 10.914989 6.008299 36 H 7.344618 8.953473 3.340410 7.705255 8.576621 37 H 7.610760 9.502844 4.075152 5.620153 8.844115 38 H 8.829067 10.891543 5.825493 3.482317 10.005584 39 H 7.090297 9.348923 4.862103 3.484378 8.221538 40 H 5.507772 7.693064 2.492085 5.632723 6.770124 41 H 3.959245 4.911745 4.922418 10.755447 4.542884 42 H 6.473347 5.757245 8.248444 14.921782 6.350056 43 H 6.046190 5.200198 7.413640 14.632948 6.069603 44 H 3.282814 3.900791 3.764336 10.636248 4.106706 45 H 2.614788 4.194881 2.694314 8.932751 3.811820 46 H 5.622763 7.071650 2.925276 9.532142 6.709854 47 H 6.653362 7.842080 3.442731 10.484640 7.719389 48 H 5.883862 6.795918 4.133264 11.228492 6.764142 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437222 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865818 3.896836 2.549846 1.529051 0.000000 16 C 5.366096 2.891954 2.504110 1.499575 2.477744 17 C 7.055182 4.644170 4.772863 3.903953 4.683427 18 C 6.702957 4.263322 4.239472 3.656741 4.326445 19 C 10.730650 8.837581 8.883699 8.882145 9.192074 20 C 7.543877 5.242737 5.251219 4.913005 5.438456 21 C 8.528477 6.307848 6.508929 6.130998 6.726006 22 C 9.482932 7.379758 7.568381 7.321357 7.829961 23 C 9.563746 7.549634 7.587095 7.508789 7.869235 24 C 8.699949 6.689540 6.544504 6.558756 6.808134 25 C 7.654243 5.489331 5.290279 5.200566 5.507940 26 C 3.286704 2.527579 1.516863 2.516092 3.004562 27 C 4.015968 3.635032 2.525562 3.555352 3.568936 28 C 4.597033 4.770492 3.793367 4.696419 4.573080 29 C 4.611669 5.105909 4.334036 5.072250 5.081587 30 C 3.982523 4.384334 3.832070 4.406302 4.702617 31 C 3.267449 3.082450 2.547025 3.133514 3.707966 32 H 3.122628 4.453057 5.120709 6.636831 7.565496 33 H 1.077258 2.824840 3.698147 4.708396 5.895286 34 H 4.697018 2.633757 1.919646 2.483462 3.013884 35 H 4.636692 2.754303 2.157624 1.089691 2.154098 36 H 7.920517 5.584635 5.822694 4.937013 5.689043 37 H 8.702539 6.485038 6.814067 6.306313 7.010531 38 H 10.308101 8.251585 8.534833 8.253754 8.806361 39 H 9.004947 7.135391 6.874186 7.026181 7.143491 40 H 7.113539 4.984475 4.556687 4.566854 4.735535 41 H 4.521924 3.892938 2.721754 3.781077 3.655997 42 H 5.435048 6.152902 5.413375 6.115619 6.037969 43 H 4.440108 5.042623 4.676277 5.094729 5.453760 44 H 2.641367 1.086392 2.182793 2.664380 4.134891 45 H 3.273559 1.087388 2.157177 2.845428 4.211862 46 H 6.180253 4.173876 2.771176 2.157545 1.088315 47 H 6.752943 4.686626 3.498717 2.163836 1.088399 48 H 5.817131 4.236191 2.805020 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714053 3.015632 2.496410 3.708590 1.398779 22 C 5.964571 4.392814 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835229 6.192136 5.723865 10.261826 6.736606 27 C 4.828746 7.189105 6.532483 10.539391 7.366123 28 C 6.072043 8.467771 7.876918 11.882622 8.742278 29 C 6.522588 8.911173 8.508721 12.903275 9.519758 30 C 5.828409 8.133713 7.910528 12.685543 9.047988 31 C 4.499302 6.780707 6.560073 11.429113 7.715328 32 H 7.056292 8.494558 7.725652 10.095547 8.029972 33 H 5.475627 7.186647 7.019927 11.443253 8.012780 34 H 2.475536 4.219790 3.209182 7.091238 3.807392 35 H 2.117475 4.259311 4.326529 9.774635 5.691124 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719385 2.721822 4.570812 2.155594 38 H 6.851587 5.051152 4.634887 2.667019 3.396711 39 H 6.157447 5.875627 4.619386 2.667693 3.397125 40 H 3.755726 4.031666 2.676578 4.580872 2.144142 41 H 4.849164 7.104833 6.271765 9.807073 6.924398 42 H 7.579835 9.970936 9.580765 13.925787 10.588275 43 H 6.473450 8.682430 8.600893 13.557667 9.809160 44 H 3.045360 4.663003 4.600172 9.537634 5.744811 45 H 2.630130 3.928276 3.453825 7.855804 4.313778 46 H 2.745231 4.783686 4.141574 8.473417 5.015268 47 H 2.699280 4.526977 4.395811 9.380771 5.560402 48 H 3.427759 5.713906 5.375408 10.150911 6.475478 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015889 9.054920 9.002524 7.889268 6.678344 27 C 8.708369 9.621422 9.373727 8.144679 7.051942 28 C 10.085316 11.002974 10.737494 9.490131 8.418093 29 C 10.820801 11.835279 11.697767 10.510041 9.360666 30 C 10.278923 11.387229 11.410092 10.320373 9.088971 31 C 8.922703 10.050320 10.128452 9.088299 7.828897 32 H 8.952243 9.515776 9.234390 8.341127 7.701008 33 H 8.978913 10.029546 10.217094 9.383544 8.255743 34 H 5.152286 6.030248 5.847312 4.707362 3.523078 35 H 6.801945 8.063850 8.378087 7.511905 6.140011 36 H 2.910536 4.235525 5.267107 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289055 9.090363 8.710393 7.424919 6.429677 42 H 11.895435 12.901277 12.738043 11.530911 10.401180 43 H 10.988962 12.147508 12.255265 11.215584 9.954331 44 H 6.706744 7.877189 8.208307 7.448637 6.200746 45 H 5.307376 6.353982 6.568853 5.799317 4.633392 46 H 6.364383 7.339687 7.212948 6.060942 4.841263 47 H 6.750101 7.894863 8.043450 7.082344 5.781854 48 H 7.781508 8.868942 8.853009 7.736401 6.466837 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376861 1.387951 0.000000 31 C 1.389940 2.373265 2.711137 2.385811 1.380352 32 H 5.146321 5.145775 5.725004 6.274585 6.269642 33 H 3.384873 4.294115 4.722458 4.435558 3.549230 34 H 3.181955 3.591303 4.973009 5.854834 5.615100 35 H 2.708933 3.937824 4.876131 4.948632 4.037526 36 H 7.235107 8.257754 9.529646 9.937898 9.111986 37 H 8.324855 9.154302 10.513513 11.134192 10.470017 38 H 10.034911 10.648246 12.030673 12.830849 12.334625 39 H 8.106704 8.179939 9.477238 10.591403 10.541739 40 H 5.850869 6.104210 7.452397 8.450271 8.274819 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443952 4.433378 5.669100 6.124915 5.452021 46 H 3.360019 3.612568 4.717613 5.485744 5.324486 47 H 3.996336 4.612021 5.523576 5.913418 5.448348 48 H 2.664204 3.039445 3.796032 4.215358 3.950268 31 32 33 34 35 31 C 0.000000 32 H 5.728688 0.000000 33 H 2.925735 4.152311 0.000000 34 H 4.416534 5.378300 5.239274 0.000000 35 H 2.802892 7.007227 4.400775 3.492136 0.000000 36 H 7.762262 9.341252 8.022065 5.255969 5.199289 37 H 9.095800 9.397742 9.049965 5.699051 6.827648 38 H 10.983223 10.334334 10.833359 7.059797 8.936281 39 H 9.382260 8.349157 9.756868 4.967992 8.038922 40 H 7.071484 7.170604 7.728458 2.697826 5.585444 41 H 3.358204 5.068123 4.992470 3.153529 4.414106 42 H 3.376697 6.959413 5.209193 6.904071 5.946094 43 H 2.129267 6.949296 3.779358 6.532674 4.528914 44 H 2.970169 5.152674 2.544650 3.532848 2.452074 45 H 4.131224 4.678899 3.707837 2.392747 3.254894 46 H 4.353078 7.437922 6.386816 2.556867 3.053972 47 H 4.501049 8.581248 6.690966 3.842509 2.509440 48 H 3.199733 7.599695 5.770422 3.655836 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265512 0.000000 38 H 4.687312 2.449921 0.000000 39 H 6.302864 4.943188 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178085 8.845921 10.140910 7.356129 5.430034 42 H 10.993078 12.212250 13.901605 11.573613 9.471824 43 H 9.607861 11.095353 13.061158 11.490786 9.186459 44 H 5.523364 6.715934 8.683758 7.987627 5.781653 45 H 4.825286 5.497373 7.203568 6.322882 4.276748 46 H 5.801260 6.804501 8.360333 6.285794 3.968495 47 H 5.430073 6.938890 8.819479 7.495996 5.128580 48 H 6.718441 8.073489 9.858046 7.989943 5.623977 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243965 4.713564 0.000000 45 H 4.477667 7.181804 6.118635 1.767398 0.000000 46 H 3.373217 6.437554 6.188001 4.651094 4.329902 47 H 4.721968 6.817020 6.074868 4.767973 4.905322 48 H 3.317010 5.104618 4.705769 4.427637 4.775943 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770091550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371619542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000037 -0.000031 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. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2577. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2728 373. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004680 0.000001682 2 9 0.000002573 0.000003710 0.000001750 3 9 -0.000002286 -0.000001607 -0.000000755 4 8 -0.000001023 -0.000000797 -0.000000374 5 7 0.000003936 -0.000001452 0.000000624 6 7 0.000003752 -0.000003152 -0.000000733 7 7 0.000006027 -0.000002563 0.000000085 8 7 -0.000001000 0.000000869 0.000000127 9 7 -0.000003206 -0.000006706 -0.000002909 10 6 0.000005395 -0.000003875 -0.000000511 11 6 0.000005726 -0.000000479 0.000000507 12 6 0.000002757 0.000000917 0.000000618 13 6 0.000000553 0.000000384 0.000000413 14 6 -0.000000930 0.000002847 0.000000952 15 6 -0.000003339 0.000002889 0.000000273 16 6 -0.000001285 0.000002868 0.000000692 17 6 -0.000000241 0.000003327 0.000001286 18 6 -0.000001140 0.000001272 0.000000279 19 6 -0.000003243 -0.000005282 -0.000002294 20 6 -0.000001542 -0.000000366 -0.000000373 21 6 -0.000000917 -0.000000282 -0.000000192 22 6 -0.000001557 -0.000001818 -0.000000777 23 6 -0.000002301 -0.000003719 -0.000001779 24 6 -0.000003084 -0.000003737 -0.000001957 25 6 -0.000002519 -0.000002145 -0.000001217 26 6 0.000000041 0.000000863 0.000000161 27 6 -0.000001016 -0.000000404 -0.000000266 28 6 -0.000000429 -0.000000488 -0.000000700 29 6 -0.000000037 0.000001178 0.000000594 30 6 0.000001282 0.000002601 0.000001215 31 6 0.000001570 0.000002346 0.000000998 32 1 0.000005581 -0.000005653 -0.000001050 33 1 0.000005851 0.000000689 0.000001107 34 1 -0.000001132 -0.000001017 -0.000000516 35 1 0.000000048 0.000004047 0.000001444 36 1 -0.000000107 0.000003881 0.000001374 37 1 -0.000000057 0.000001011 0.000000349 38 1 -0.000000939 -0.000001825 -0.000000807 39 1 -0.000003897 -0.000005145 -0.000002448 40 1 -0.000003084 -0.000002246 -0.000001274 41 1 -0.000001817 -0.000001757 -0.000000878 42 1 0.000000161 0.000001267 0.000000419 43 1 0.000002286 0.000003792 0.000001698 44 1 0.000003444 0.000001853 0.000001351 45 1 0.000002634 0.000000070 0.000000398 46 1 -0.000004186 0.000001565 -0.000000023 47 1 -0.000004116 0.000004444 0.000000848 48 1 -0.000003424 0.000003147 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000089 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.13D-10 DEPred=-4.64D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.40611380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45759 0.54241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 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1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15020 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 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A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A82 2.05745 -0.00000 -0.00000 0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13315 0.00000 0.00001 -0.00000 0.00001 3.13316 D3 0.00537 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 0.00000 -3.12019 D5 1.23635 -0.00000 0.00001 0.00000 0.00002 1.23637 D6 -0.85904 -0.00000 0.00002 0.00000 0.00002 -0.85903 D7 -2.94174 0.00000 0.00002 0.00000 0.00002 -2.94173 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07627 D10 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13762 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 -0.00000 -0.00000 -0.00000 -0.00000 -3.07224 D13 0.08154 -0.00000 -0.00000 -0.00000 -0.00001 0.08153 D14 -1.35373 -0.00000 -0.00002 -0.00000 -0.00002 -1.35375 D15 2.79102 -0.00000 -0.00002 -0.00000 -0.00002 2.79100 D16 0.74365 -0.00000 -0.00002 -0.00000 -0.00002 0.74363 D17 1.70190 -0.00000 -0.00002 0.00000 -0.00002 1.70188 D18 -0.43654 -0.00000 -0.00002 -0.00000 -0.00002 -0.43656 D19 -2.48390 -0.00000 -0.00002 -0.00000 -0.00002 -2.48392 D20 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 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0.00001 3.09581 D61 -1.09301 -0.00000 0.00001 0.00000 0.00001 -1.09300 D62 1.00258 -0.00000 0.00001 0.00000 0.00001 1.00259 D63 2.29926 -0.00000 -0.00004 0.00000 -0.00004 2.29922 D64 -0.85200 -0.00000 -0.00003 0.00000 -0.00003 -0.85203 D65 -1.84383 -0.00000 -0.00004 0.00000 -0.00004 -1.84387 D66 1.28809 -0.00000 -0.00003 0.00000 -0.00003 1.28806 D67 0.24716 -0.00000 -0.00004 0.00000 -0.00004 0.24712 D68 -2.90410 -0.00000 -0.00003 0.00000 -0.00003 -2.90413 D69 -0.00998 0.00000 0.00000 0.00000 0.00000 -0.00998 D70 3.14003 0.00000 0.00000 0.00000 0.00000 3.14004 D71 3.11391 -0.00000 -0.00000 0.00000 -0.00000 3.11391 D72 -0.01925 0.00000 -0.00000 0.00000 -0.00000 -0.01926 D73 2.94641 -0.00000 -0.00002 0.00000 -0.00001 2.94640 D74 -0.19423 -0.00000 -0.00002 0.00000 -0.00001 -0.19424 D75 -0.20403 -0.00000 -0.00002 0.00000 -0.00001 -0.20404 D76 2.93852 -0.00000 -0.00002 0.00000 -0.00001 2.93850 D77 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D78 -0.01856 -0.00000 -0.00000 0.00000 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-0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.658999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102035 6.705064 2 9 0 -1.702561 11.028480 3.033283 3 9 0 2.318821 9.176357 -0.076746 4 8 0 1.178283 8.316390 4.488226 5 7 0 1.080220 11.285389 4.982136 6 7 0 2.363798 11.070258 5.335485 7 7 0 2.163367 13.021383 4.213837 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574664 4.013496 12.030615 10 6 0 2.969207 12.138465 4.854014 11 6 0 0.981879 12.445085 4.312216 12 6 0 0.046751 10.313271 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257057 8.317694 4.394704 15 6 0 -1.259700 7.087767 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170229 7.374748 8.071363 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819463 4.524380 11.314613 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207157 6.275937 10.079599 22 6 0 0.688101 5.664668 10.935348 23 6 0 1.889301 5.153242 10.433620 24 6 0 2.179068 5.260919 9.070853 25 6 0 1.273972 5.871915 8.223267 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993046 28 6 0 1.315259 9.632003 0.691715 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609691 11.000315 0.959600 31 6 0 -0.701803 10.541723 2.258284 32 1 0 4.029115 12.288348 4.975987 33 1 0 0.044326 12.819368 3.936197 34 1 0 0.998554 7.859062 5.327142 35 1 0 -2.084889 8.972562 4.124028 36 1 0 -2.727226 7.231633 8.980899 37 1 0 -1.123489 6.681939 10.483712 38 1 0 0.467923 5.586089 11.989911 39 1 0 3.106887 4.864927 8.684405 40 1 0 1.491744 5.950164 7.168689 41 1 0 1.938768 8.470453 2.379781 42 1 0 0.529065 10.867686 -0.869143 43 1 0 -1.335769 11.712391 0.596537 44 1 0 -0.907770 10.831030 5.207145 45 1 0 0.197781 9.919849 6.242131 46 1 0 -0.407936 6.452241 3.720850 47 1 0 -2.174140 6.514491 3.626848 48 1 0 -1.195194 7.385566 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381535 3.407037 5.619113 3.011398 0.000000 6 N 6.198026 4.673024 5.734208 3.115620 1.348595 7 N 7.487652 4.506747 5.763462 4.814836 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522053 9 N 9.328763 12.570245 13.221969 9.008062 10.429944 10 C 7.361463 5.135421 5.788738 4.236681 2.076638 11 C 6.298645 3.293730 5.633381 4.137110 1.342893 12 C 3.966406 2.905167 5.892344 2.415087 1.442020 13 C 3.993407 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753244 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949946 18 C 2.538531 6.273896 8.763291 4.101129 5.465137 19 C 8.172122 11.460037 12.314813 7.979498 9.425311 20 C 3.975686 7.546532 9.492254 4.775288 6.240486 21 C 4.688787 8.629801 10.860219 6.111166 7.261962 22 C 6.060152 9.845221 11.672936 6.988369 8.196768 23 C 6.749431 10.108654 11.262227 6.771911 8.244788 24 C 6.283863 9.207825 9.951319 5.598031 7.363376 25 C 4.971696 7.898470 8.994513 4.464879 6.312540 26 C 5.203103 2.364143 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343607 4.020335 4.603981 29 C 7.739054 3.611814 2.347022 4.929685 4.932185 30 C 6.831209 2.344210 3.602362 4.780324 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338864 32 H 8.279876 6.181705 6.175735 4.913411 3.114795 33 H 6.212982 2.659727 5.877803 4.676260 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549193 6.050934 6.849795 37 H 4.411149 8.645035 11.383975 6.626872 7.504360 38 H 6.753999 10.702888 12.724782 8.014639 9.053499 39 H 7.106638 9.646520 9.796287 5.765417 7.683521 40 H 4.914383 7.286594 7.974253 3.589173 5.780570 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586834 5.969254 5.892004 43 H 7.266504 2.557343 4.498978 5.744434 5.025217 44 H 3.697085 2.323005 6.408458 3.345426 2.051628 45 H 3.623241 3.890639 6.706698 2.570729 2.056936 46 H 4.224701 4.805285 5.410892 2.565153 5.211983 47 H 3.539153 4.577205 6.402252 3.902249 5.932043 48 H 4.648310 3.725417 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802492 12.009822 7.607107 0.000000 10 C 1.318864 1.356005 6.148275 10.857500 0.000000 11 C 2.201574 1.318223 5.760056 11.721259 2.082555 12 C 2.439447 3.586973 3.289157 9.912091 3.467110 13 C 3.200922 4.418590 2.955136 9.963437 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692943 6.888727 3.133428 10.287285 6.727849 16 C 4.969141 6.462693 1.301349 8.865831 6.186792 17 C 6.457494 8.095991 2.300788 7.744513 7.710911 18 C 5.735006 7.614986 1.376318 6.843999 7.039722 19 C 8.877282 11.092816 6.465357 1.159306 9.986794 20 C 6.213904 8.285744 2.455675 5.377983 7.509307 21 C 7.218168 9.248114 3.729226 4.819467 8.471439 22 C 7.961585 10.073549 4.867496 3.501174 9.170394 23 C 7.824782 10.033368 5.070904 2.586476 9.005085 24 C 6.909089 9.155089 4.228731 3.501991 8.105966 25 C 6.045641 8.245086 2.849338 4.821079 7.314050 26 C 3.629056 4.166223 4.411392 11.314358 4.264325 27 C 4.008854 4.540351 5.169765 11.529893 4.474933 28 C 4.973190 4.961102 6.512329 12.854695 5.132508 29 C 5.561710 5.071180 7.179929 13.913673 5.583676 30 C 5.291021 4.729125 6.659034 13.743793 5.410209 31 C 4.375663 4.264048 5.336794 12.506173 4.771134 32 H 2.094341 2.144582 6.878294 10.883358 1.077380 33 H 3.224491 2.146679 6.089703 12.471017 3.140215 34 H 3.489376 5.407939 1.967711 8.146243 4.735041 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344563 8.953435 3.340411 7.705257 8.576569 37 H 7.610700 9.502806 4.075151 5.620154 8.844056 38 H 8.829034 10.891532 5.825492 3.482318 10.005553 39 H 7.090386 9.349010 4.862102 3.484376 8.221630 40 H 5.507856 7.693138 2.492083 5.632723 6.770206 41 H 3.959271 4.911738 4.922412 10.755427 4.542901 42 H 6.473383 5.757259 8.248441 14.921774 6.350095 43 H 6.046219 5.200218 7.413643 14.632958 6.069635 44 H 3.282812 3.900794 3.764358 10.636293 4.106707 45 H 2.614780 4.194881 2.694336 8.932798 3.811814 46 H 5.622779 7.071653 2.925249 9.532091 6.709866 47 H 6.653370 7.842077 3.442720 10.484609 7.719394 48 H 5.883869 6.795910 4.133247 11.228450 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504108 1.499575 2.477745 17 C 7.055161 4.644148 4.772852 3.903954 4.683439 18 C 6.702960 4.263324 4.239469 3.656739 4.326440 19 C 10.730698 8.837617 8.883706 8.882139 9.192042 20 C 7.543895 5.242754 5.251221 4.913002 5.438441 21 C 8.528477 6.307848 6.508922 6.130995 6.725998 22 C 9.482945 7.379769 7.568377 7.321353 7.829946 23 C 9.563786 7.549666 7.587101 7.508784 7.869207 24 C 8.700008 6.689588 6.544518 6.558750 6.808097 25 C 7.654293 5.489376 5.290293 5.200561 5.507906 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015953 3.635034 2.525563 3.555352 3.568934 28 C 4.597021 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565507 33 H 1.077258 2.824838 3.698129 4.708386 5.895267 34 H 4.697017 2.633764 1.919647 2.483458 3.013877 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920489 5.584607 5.822681 4.937015 5.689059 37 H 8.702517 6.485018 6.814051 6.306311 7.010534 38 H 10.308104 8.251586 8.534825 8.253751 8.806351 39 H 9.005026 7.135455 6.874209 7.026175 7.143445 40 H 7.113607 4.984537 4.556712 4.566847 4.735490 41 H 4.521906 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539381 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911167 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780701 6.560072 11.429122 7.715331 32 H 7.056285 8.494510 7.725633 10.095576 8.029966 33 H 5.475625 7.186637 7.019937 11.443306 8.012805 34 H 2.475530 4.219775 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031663 2.676576 4.580872 2.144142 41 H 4.849162 7.104825 6.271756 9.807056 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682425 8.600893 13.557677 9.809164 44 H 3.045361 4.662986 4.600181 9.537677 5.744834 45 H 2.630123 3.928244 3.453826 7.855849 4.313799 46 H 2.745225 4.783687 4.141557 8.473369 5.015238 47 H 2.699287 4.527005 4.395816 9.380743 5.560394 48 H 3.427759 5.713918 5.375401 10.150873 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708354 9.621408 9.373718 8.144677 7.051942 28 C 10.085302 11.002959 10.737484 9.490126 8.418090 29 C 10.820791 11.835270 11.697762 10.510042 9.360666 30 C 10.278919 11.387227 11.410096 10.320381 9.088978 31 C 8.922701 10.050321 10.128459 9.088311 7.828909 32 H 8.952204 9.515750 9.234409 8.341184 7.701055 33 H 8.978927 10.029571 10.217140 9.383601 8.255792 34 H 5.152269 6.030234 5.847309 4.707370 3.523088 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910540 4.235529 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289035 9.090342 8.710377 7.424911 6.429672 42 H 11.895425 12.901267 12.738036 11.530909 10.401179 43 H 10.988961 12.147511 12.255273 11.215596 9.954341 44 H 6.706754 7.877209 8.208346 7.448688 6.200792 45 H 5.307375 6.353996 6.568893 5.799378 4.633449 46 H 6.364361 7.339656 7.212904 6.060888 4.841214 47 H 6.750106 7.894859 8.043426 7.082306 5.781821 48 H 7.781497 8.868923 8.852976 7.736359 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145808 5.725048 6.274633 6.269682 33 H 3.384843 4.294078 4.722419 4.435522 3.549201 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111979 37 H 8.324840 9.154282 10.513495 11.134179 10.470008 38 H 10.034901 10.648228 12.030655 12.830837 12.334621 39 H 8.106719 8.179943 9.477238 10.591408 10.541752 40 H 5.850885 6.104218 7.452401 8.450277 8.274831 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612577 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448333 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728717 0.000000 33 H 2.925709 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007234 4.400768 3.492133 0.000000 36 H 7.762254 9.341190 8.022051 5.255953 5.199291 37 H 9.095791 9.397669 9.049961 5.699026 6.827652 38 H 10.983221 10.334288 10.833378 7.059779 8.936285 39 H 9.382279 8.349254 9.756941 4.968010 8.038921 40 H 7.071501 7.170688 7.728518 2.697855 5.585441 41 H 3.358203 5.068151 4.992434 3.153527 4.414105 42 H 3.376697 6.959466 5.209158 6.904070 5.946091 43 H 2.129267 6.949338 3.779337 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678892 3.707843 2.392757 3.254889 46 H 4.353082 7.437939 6.386801 2.556860 3.053972 47 H 4.501038 8.581257 6.690947 3.842507 2.509436 48 H 3.199725 7.599705 5.770395 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845897 10.140885 7.356127 5.430039 42 H 10.993072 12.212236 13.901593 11.573614 9.471827 43 H 9.607854 11.095347 13.061158 11.490803 9.186472 44 H 5.523342 6.715926 8.683770 7.987690 5.781710 45 H 4.825248 5.497347 7.203570 6.322960 4.276826 46 H 5.801265 6.804490 8.360306 6.285731 3.968432 47 H 5.430107 6.938912 8.819482 7.495945 5.128529 48 H 6.718458 8.073490 9.858032 7.989891 5.623929 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188003 4.651097 4.329903 47 H 4.721967 6.817005 6.074851 4.767971 4.905322 48 H 3.316998 5.104606 4.705761 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769513968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371041928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000025 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2583 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004708 0.000001689 2 9 0.000002578 0.000003758 0.000001727 3 9 -0.000002029 -0.000001727 -0.000000965 4 8 -0.000000875 -0.000001049 -0.000000492 5 7 0.000003972 -0.000001025 0.000000293 6 7 0.000003858 -0.000003167 -0.000000527 7 7 0.000006259 -0.000002558 0.000000128 8 7 -0.000001258 0.000001027 0.000000125 9 7 -0.000003383 -0.000006638 -0.000002929 10 6 0.000005328 -0.000003877 -0.000000583 11 6 0.000005505 -0.000000760 0.000000597 12 6 0.000002713 0.000000516 0.000000599 13 6 0.000000267 0.000000711 0.000000247 14 6 -0.000000900 0.000002774 0.000000860 15 6 -0.000003355 0.000002981 0.000000530 16 6 -0.000000845 0.000002659 0.000000778 17 6 -0.000000357 0.000003258 0.000001111 18 6 -0.000001038 0.000001278 0.000000354 19 6 -0.000002902 -0.000005379 -0.000002282 20 6 -0.000001534 -0.000000389 -0.000000363 21 6 -0.000000936 -0.000000300 -0.000000271 22 6 -0.000001478 -0.000001876 -0.000000893 23 6 -0.000002501 -0.000003634 -0.000001715 24 6 -0.000003061 -0.000003748 -0.000001892 25 6 -0.000002597 -0.000002134 -0.000001193 26 6 0.000000207 0.000000923 0.000000322 27 6 -0.000000958 -0.000000513 -0.000000258 28 6 -0.000000893 -0.000000362 -0.000000286 29 6 0.000000154 0.000001217 0.000000436 30 6 0.000001319 0.000002579 0.000001222 31 6 0.000001415 0.000002356 0.000001055 32 1 0.000005586 -0.000005630 -0.000001113 33 1 0.000005852 0.000000830 0.000001240 34 1 -0.000001107 -0.000001006 -0.000000540 35 1 -0.000000024 0.000004066 0.000001459 36 1 -0.000000051 0.000003884 0.000001381 37 1 -0.000000073 0.000001020 0.000000353 38 1 -0.000000944 -0.000001829 -0.000000789 39 1 -0.000003883 -0.000005113 -0.000002442 40 1 -0.000003051 -0.000002222 -0.000001281 41 1 -0.000001786 -0.000001737 -0.000000903 42 1 0.000000146 0.000001264 0.000000455 43 1 0.000002270 0.000003799 0.000001710 44 1 0.000003443 0.000001996 0.000001267 45 1 0.000002608 0.000000019 0.000000420 46 1 -0.000004174 0.000001574 -0.000000100 47 1 -0.000004128 0.000004360 0.000000890 48 1 -0.000003438 0.000003117 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000018 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -7.37D-11 DEPred=-4.66D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.49636847D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 -0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 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2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.089000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902082 8.102024 6.705059 2 9 0 -1.702556 11.028484 3.033290 3 9 0 2.318814 9.176358 -0.076751 4 8 0 1.178281 8.316382 4.488220 5 7 0 1.080227 11.285382 4.982135 6 7 0 2.363806 11.070247 5.335474 7 7 0 2.163372 13.021379 4.213839 8 7 0 -0.479516 7.325995 6.511641 9 7 0 3.574667 4.013515 12.030624 10 6 0 2.969215 12.138455 4.854005 11 6 0 0.981883 12.445083 4.312223 12 6 0 0.046757 10.313266 5.239725 13 6 0 0.063705 9.133607 4.237818 14 6 0 -1.257058 8.317694 4.394703 15 6 0 -1.259706 7.087769 3.486257 16 6 0 -1.426517 7.894088 5.823187 17 6 0 -2.170234 7.374737 8.071359 18 6 0 -0.876684 7.028113 7.795297 19 6 0 2.819465 4.524394 11.314620 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207164 6.275929 10.079598 22 6 0 0.688095 5.664665 10.935348 23 6 0 1.889302 5.153251 10.433625 24 6 0 2.179075 5.260936 9.070859 25 6 0 1.273978 5.871927 8.223271 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220305 9.175147 1.993043 28 6 0 1.315255 9.632005 0.691712 29 6 0 0.419265 10.535686 0.152280 30 6 0 -0.609690 11.000322 0.959605 31 6 0 -0.701801 10.541726 2.258287 32 1 0 4.029124 12.288334 4.975970 33 1 0 0.044328 12.819372 3.936214 34 1 0 0.998554 7.859055 5.327137 35 1 0 -2.084890 8.972564 4.124029 36 1 0 -2.727232 7.231618 8.980893 37 1 0 -1.123502 6.681921 10.483707 38 1 0 0.467912 5.586080 11.989910 39 1 0 3.106899 4.864954 8.684414 40 1 0 1.491754 5.950182 7.168694 41 1 0 1.938763 8.470449 2.379775 42 1 0 0.529062 10.867695 -0.869140 43 1 0 -1.335767 11.712401 0.596545 44 1 0 -0.907763 10.831026 5.207150 45 1 0 0.197790 9.919840 6.242131 46 1 0 -0.407942 6.452240 3.720844 47 1 0 -2.174147 6.514493 3.626846 48 1 0 -1.195202 7.385568 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381544 3.407033 5.619112 3.011400 0.000000 6 N 6.198039 4.673018 5.734197 3.115618 1.348595 7 N 7.487660 4.506742 5.763464 4.814840 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570239 13.221976 9.008062 10.429932 10 C 7.361474 5.135414 5.788730 4.236683 2.076638 11 C 6.298652 3.293727 5.633387 4.137115 1.342893 12 C 3.966415 2.905166 5.892344 2.415088 1.442020 13 C 3.993411 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753238 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475711 4.993809 5.949953 18 C 2.538531 6.273894 8.763294 4.101132 5.465137 19 C 8.172123 11.460030 12.314819 7.979498 9.425300 20 C 3.975686 7.546528 9.492258 4.775290 6.240483 21 C 4.688786 8.629799 10.860225 6.111171 7.261964 22 C 6.060152 9.845217 11.672942 6.988373 8.196767 23 C 6.749432 10.108648 11.262232 6.771912 8.244779 24 C 6.283864 9.207818 9.951323 5.598028 7.363361 25 C 4.971697 7.898464 8.994516 4.464876 6.312527 26 C 5.203105 2.364142 3.615168 2.348882 2.871528 27 C 6.352068 3.613875 2.343240 2.639158 3.661610 28 C 7.502474 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611813 2.347022 4.929685 4.932182 30 C 6.831210 2.344210 3.602363 4.780324 4.372394 31 C 5.528758 1.356124 4.054720 3.668715 3.338861 32 H 8.279889 6.181698 6.175722 4.913411 3.114795 33 H 6.212987 2.659728 5.877817 4.676267 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444621 35 H 2.843828 2.358537 6.089392 3.348357 4.012908 36 H 2.442867 7.130227 10.549195 6.050938 6.849804 37 H 4.411148 8.645035 11.383982 6.626879 7.504370 38 H 6.753998 10.702885 12.724789 8.014645 9.053502 39 H 7.106639 9.646511 9.796290 5.765411 7.683500 40 H 4.914384 7.286586 7.974254 3.589166 5.780550 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892000 43 H 7.266506 2.557343 4.498979 5.744433 5.025213 44 H 3.697093 2.323005 6.408459 3.345426 2.051627 45 H 3.623254 3.890639 6.706697 2.570728 2.056937 46 H 4.224696 4.805286 5.410892 2.565151 5.211983 47 H 3.539144 4.577207 6.402254 3.902248 5.932043 48 H 4.648305 3.725419 4.679275 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685967 0.000000 9 N 9.802484 12.009809 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857490 0.000000 11 C 2.201574 1.318223 5.760052 11.721245 2.082555 12 C 2.439447 3.586974 3.289152 9.912079 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225019 14 C 4.644594 5.818652 2.463628 10.008937 5.715816 15 C 5.692941 6.888728 3.133432 10.287294 6.727848 16 C 4.969144 6.462694 1.301349 8.865831 6.186794 17 C 6.457506 8.095997 2.300788 7.744513 7.710922 18 C 5.735012 7.614987 1.376318 6.843999 7.039726 19 C 8.877275 11.092805 6.465358 1.159305 9.986787 20 C 6.213906 8.285741 2.455675 5.377983 7.509307 21 C 7.218177 9.248117 3.729227 4.819468 8.471448 22 C 7.961591 10.073549 4.867497 3.501175 9.170399 23 C 7.824777 10.033359 5.070905 2.586476 9.005079 24 C 6.909075 9.155074 4.228731 3.501992 8.105952 25 C 6.045628 8.245073 2.849338 4.821079 7.314038 26 C 3.629050 4.166224 4.411392 11.314358 4.264320 27 C 4.008845 4.540353 5.169766 11.529896 4.474928 28 C 4.973180 4.961102 6.512330 12.854699 5.132500 29 C 5.561699 5.071177 7.179930 13.913674 5.583666 30 C 5.291011 4.729121 6.659034 13.743791 5.410199 31 C 4.375655 4.264045 5.336793 12.506170 4.771127 32 H 2.094341 2.144582 6.878294 10.883350 1.077380 33 H 3.224491 2.146678 6.089698 12.471001 3.140215 34 H 3.489374 5.407941 1.967712 8.146243 4.735042 35 H 5.065448 5.869301 3.314982 10.914990 6.008302 36 H 7.344578 8.953443 3.340411 7.705257 8.576582 37 H 7.610718 9.502816 4.075152 5.620154 8.844074 38 H 8.829045 10.891536 5.825493 3.482318 10.005563 39 H 7.090363 9.348987 4.862102 3.484376 8.221606 40 H 5.507834 7.693118 2.492084 5.632723 6.770185 41 H 3.959263 4.911742 4.922414 10.755433 4.542897 42 H 6.473372 5.757256 8.248442 14.921776 6.350083 43 H 6.046209 5.200212 7.413642 14.632955 6.069625 44 H 3.282813 3.900793 3.764351 10.636279 4.106706 45 H 2.614782 4.194881 2.694330 8.932784 3.811816 46 H 5.622776 7.071654 2.925255 9.532104 6.709865 47 H 6.653368 7.842078 3.442724 10.484619 7.719393 48 H 5.883865 6.795912 4.133251 11.228460 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055165 4.644153 4.772855 3.903954 4.683436 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730685 8.837607 8.883704 8.882140 9.192051 20 C 7.543890 5.242749 5.251220 4.913002 5.438445 21 C 8.528477 6.307847 6.508924 6.130996 6.726000 22 C 9.482942 7.379765 7.568378 7.321354 7.829950 23 C 9.563775 7.549657 7.587099 7.508786 7.869214 24 C 8.699992 6.689574 6.544514 6.558751 6.808107 25 C 7.654280 5.489363 5.290289 5.200562 5.507915 26 C 3.286698 2.527580 1.516864 2.516092 3.004561 27 C 4.015959 3.635034 2.525562 3.555352 3.568935 28 C 4.597026 4.770495 3.793368 4.696418 4.573078 29 C 4.611666 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077257 2.824838 3.698134 4.708388 5.895273 34 H 4.697018 2.633762 1.919646 2.483459 3.013878 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920495 5.584613 5.822684 4.937014 5.689055 37 H 8.702523 6.485023 6.814056 6.306312 7.010533 38 H 10.308103 8.251586 8.534827 8.253752 8.806353 39 H 9.005005 7.135436 6.874202 7.026176 7.143457 40 H 7.113588 4.984519 4.556705 4.566848 4.735502 41 H 4.521913 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037965 43 H 4.440111 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180252 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723862 10.261827 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876914 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056288 8.494523 7.725639 10.095570 8.029970 33 H 5.475625 7.186637 7.019933 11.443291 8.012797 34 H 2.475532 4.219779 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719387 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924390 42 H 7.579833 9.970932 9.580761 13.925783 10.588271 43 H 6.473448 8.682425 8.600892 13.557674 9.809162 44 H 3.045359 4.662988 4.600176 9.537664 5.744826 45 H 2.630126 3.928252 3.453825 7.855836 4.313793 46 H 2.745226 4.783686 4.141560 8.473381 5.015245 47 H 2.699286 4.527000 4.395816 9.380753 5.560398 48 H 3.427759 5.713915 5.375403 10.150882 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015883 9.054916 9.002525 7.889274 6.678350 27 C 8.708358 9.621412 9.373720 8.144678 7.051942 28 C 10.085306 11.002963 10.737487 9.490128 8.418091 29 C 10.820794 11.835273 11.697763 10.510041 9.360666 30 C 10.278920 11.387227 11.410095 10.320378 9.088976 31 C 8.922701 10.050320 10.128456 9.088307 7.828905 32 H 8.952217 9.515759 9.234406 8.341171 7.701044 33 H 8.978923 10.029563 10.217127 9.383585 8.255778 34 H 5.152274 6.030238 5.847309 4.707368 3.523085 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090348 8.710382 7.424913 6.429673 42 H 11.895428 12.901270 12.738038 11.530909 10.401179 43 H 10.988961 12.147509 12.255271 11.215592 9.954338 44 H 6.706750 7.877202 8.208334 7.448672 6.200777 45 H 5.307375 6.353991 6.568882 5.799360 4.633432 46 H 6.364365 7.339663 7.212914 6.060901 4.841225 47 H 6.750106 7.894862 8.043434 7.082318 5.781831 48 H 7.781500 8.868927 8.852984 7.736369 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146339 5.145799 5.725036 6.274619 6.269670 33 H 3.384852 4.294090 4.722431 4.435534 3.549209 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235100 8.257748 9.529642 9.937893 9.111980 37 H 8.324844 9.154288 10.513500 11.134182 10.470010 38 H 10.034903 10.648233 12.030660 12.830840 12.334622 39 H 8.106714 8.179942 9.477238 10.591406 10.541748 40 H 5.850880 6.104216 7.452400 8.450275 8.274828 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612577 4.717621 5.485750 5.324490 47 H 3.996331 4.612016 5.523568 5.913407 5.448335 48 H 2.664196 3.039435 3.796022 4.215349 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728708 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378307 5.239270 0.000000 35 H 2.802890 7.007232 4.400769 3.492133 0.000000 36 H 7.762255 9.341207 8.022052 5.255957 5.199291 37 H 9.095794 9.397691 9.049960 5.699033 6.827651 38 H 10.983221 10.334303 10.833372 7.059784 8.936284 39 H 9.382273 8.349229 9.756921 4.968005 8.038921 40 H 7.071496 7.170667 7.728501 2.697846 5.585442 41 H 3.358203 5.068144 4.992446 3.153528 4.414105 42 H 3.376697 6.959451 5.209169 6.904070 5.946091 43 H 2.129267 6.949325 3.779343 6.532674 4.528911 44 H 2.970170 5.152674 2.544656 3.532853 2.452073 45 H 4.131225 4.678894 3.707841 2.392754 3.254891 46 H 4.353082 7.437937 6.386807 2.556861 3.053972 47 H 4.501040 8.581255 6.690951 3.842508 2.509436 48 H 3.199727 7.599701 5.770402 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845904 10.140892 7.356127 5.430038 42 H 10.993073 12.212240 13.901596 11.573614 9.471826 43 H 9.607855 11.095348 13.061158 11.490798 9.186467 44 H 5.523345 6.715927 8.683765 7.987671 5.781693 45 H 4.825258 5.497354 7.203569 6.322937 4.276803 46 H 5.801263 6.804491 8.360312 6.285747 3.968448 47 H 5.430100 6.938907 8.819483 7.495960 5.128544 48 H 6.718454 8.073490 9.858035 7.989903 5.623940 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373227 6.437560 6.188005 4.651097 4.329902 47 H 4.721967 6.817007 6.074854 4.767971 4.905323 48 H 3.316998 5.104609 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769950943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371478908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000006 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3329 2862. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000004723 0.000001691 2 9 0.000002542 0.000003758 0.000001751 3 9 -0.000002098 -0.000001693 -0.000000899 4 8 -0.000000870 -0.000001034 -0.000000495 5 7 0.000003997 -0.000001110 0.000000313 6 7 0.000003873 -0.000003120 -0.000000483 7 7 0.000006247 -0.000002549 0.000000081 8 7 -0.000001221 0.000000954 0.000000114 9 7 -0.000003313 -0.000006706 -0.000002885 10 6 0.000005304 -0.000003931 -0.000000554 11 6 0.000005510 -0.000000697 0.000000572 12 6 0.000002683 0.000000579 0.000000606 13 6 0.000000307 0.000000676 0.000000325 14 6 -0.000000914 0.000002750 0.000000861 15 6 -0.000003326 0.000002951 0.000000482 16 6 -0.000000883 0.000002704 0.000000815 17 6 -0.000000337 0.000003289 0.000001129 18 6 -0.000001066 0.000001310 0.000000308 19 6 -0.000003178 -0.000005185 -0.000002509 20 6 -0.000001513 -0.000000387 -0.000000390 21 6 -0.000000913 -0.000000304 -0.000000194 22 6 -0.000001323 -0.000001929 -0.000000910 23 6 -0.000002418 -0.000003689 -0.000001669 24 6 -0.000003096 -0.000003781 -0.000001738 25 6 -0.000002537 -0.000002176 -0.000001174 26 6 0.000000223 0.000000871 0.000000325 27 6 -0.000000920 -0.000000499 -0.000000320 28 6 -0.000000837 -0.000000366 -0.000000348 29 6 0.000000150 0.000001176 0.000000473 30 6 0.000001337 0.000002583 0.000001148 31 6 0.000001401 0.000002395 0.000001063 32 1 0.000005585 -0.000005630 -0.000001098 33 1 0.000005839 0.000000807 0.000001192 34 1 -0.000001113 -0.000000997 -0.000000534 35 1 -0.000000028 0.000004083 0.000001449 36 1 -0.000000064 0.000003887 0.000001382 37 1 -0.000000081 0.000001040 0.000000351 38 1 -0.000000947 -0.000001808 -0.000000825 39 1 -0.000003930 -0.000005117 -0.000002447 40 1 -0.000003068 -0.000002232 -0.000001289 41 1 -0.000001789 -0.000001732 -0.000000898 42 1 0.000000141 0.000001260 0.000000465 43 1 0.000002263 0.000003795 0.000001707 44 1 0.000003447 0.000001972 0.000001280 45 1 0.000002609 0.000000025 0.000000410 46 1 -0.000004187 0.000001583 -0.000000090 47 1 -0.000004135 0.000004371 0.000000888 48 1 -0.000003438 0.000003126 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000002403 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 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -6.14D-11 DEPred=-1.09D-12 R= 5.64D+01 Trust test= 5.64D+01 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.75125860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 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D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.538643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902057 8.102086 6.705084 2 9 0 -1.702576 11.028460 3.033258 3 9 0 2.318847 9.176355 -0.076728 4 8 0 1.178290 8.316419 4.488246 5 7 0 1.080194 11.285413 4.982138 6 7 0 2.363764 11.070305 5.335530 7 7 0 2.163343 13.021404 4.213834 8 7 0 -0.479514 7.325989 6.511640 9 7 0 3.574652 4.013425 12.030579 10 6 0 2.969175 12.138508 4.854054 11 6 0 0.981860 12.445094 4.312190 12 6 0 0.046728 10.313291 5.239719 13 6 0 0.063703 9.133623 4.237824 14 6 0 -1.257050 8.317692 4.394705 15 6 0 -1.259674 7.087759 3.486271 16 6 0 -1.426511 7.894100 5.823193 17 6 0 -2.170208 7.374797 8.071383 18 6 0 -0.876673 7.028134 7.795306 19 6 0 2.819453 4.524324 11.314586 20 6 0 0.069480 6.386038 8.712874 21 6 0 -0.207126 6.275974 10.079607 22 6 0 0.688127 5.664687 10.935347 23 6 0 1.889297 5.153206 10.433602 24 6 0 2.179039 5.260847 9.070827 25 6 0 1.273948 5.871862 8.223249 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220322 9.175154 1.993058 28 6 0 1.315275 9.631996 0.691722 29 6 0 0.419274 10.535656 0.152271 30 6 0 -0.609694 11.000287 0.959582 31 6 0 -0.701808 10.541707 2.258270 32 1 0 4.029078 12.288406 4.976055 33 1 0 0.044313 12.819356 3.936134 34 1 0 0.998555 7.859083 5.327157 35 1 0 -2.084888 8.972550 4.124019 36 1 0 -2.727198 7.231701 8.980925 37 1 0 -1.123434 6.682019 10.483731 38 1 0 0.467970 5.586136 11.989917 39 1 0 3.106834 4.864813 8.684366 40 1 0 1.491698 5.950084 7.168665 41 1 0 1.938787 8.470471 2.379804 42 1 0 0.529074 10.867653 -0.869153 43 1 0 -1.335779 11.712350 0.596508 44 1 0 -0.907797 10.831041 5.207125 45 1 0 0.197750 9.919876 6.242131 46 1 0 -0.407909 6.452238 3.720879 47 1 0 -2.174113 6.514479 3.626850 48 1 0 -1.195153 7.385550 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846103 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648606 4.215631 4.783237 0.000000 5 N 5.381489 3.407047 5.619120 3.011391 0.000000 6 N 6.197972 4.673042 5.734248 3.115626 1.348594 7 N 7.487609 4.506763 5.763462 4.814822 2.185673 8 N 2.551168 5.225257 7.393326 2.797032 4.522068 9 N 9.328763 12.570268 13.221943 9.008057 10.429988 10 C 7.361411 5.135442 5.788773 4.236680 2.076638 11 C 6.298608 3.293739 5.633364 4.137093 1.342893 12 C 3.966365 2.905168 5.892347 2.415086 1.442020 13 C 3.993391 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789478 2.437136 3.822977 15 C 3.753270 3.991304 5.464705 2.908131 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300226 17 C 1.712111 6.241044 9.475703 4.993792 5.949913 18 C 2.538531 6.273900 8.763282 4.101121 5.465132 19 C 8.172122 11.460058 12.314790 7.979493 9.425351 20 C 3.975685 7.546542 9.492241 4.775281 6.240497 21 C 4.688789 8.629804 10.860198 6.111146 7.261946 22 C 6.060154 9.845229 11.672912 6.988351 8.196766 23 C 6.749431 10.108672 11.262206 6.771906 8.244821 24 C 6.283861 9.207851 9.951307 5.598041 7.363438 25 C 4.971694 7.898493 8.994504 4.464891 6.312596 26 C 5.203092 2.364142 3.615169 2.348882 2.871535 27 C 6.352060 3.613875 2.343239 2.639159 3.661616 28 C 7.502469 4.066981 1.343607 4.020337 4.603990 29 C 7.739048 3.611813 2.347022 4.929686 4.932197 30 C 6.831199 2.344210 3.602362 4.780325 4.372411 31 C 5.528743 1.356125 4.054720 3.668715 3.338875 32 H 8.279821 6.181730 6.175789 4.913413 3.114795 33 H 6.212955 2.659721 5.877756 4.676235 2.126066 34 H 4.143972 4.754265 5.716673 0.972230 3.444625 35 H 2.843830 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130215 10.549187 6.050919 6.849753 37 H 4.411153 8.645028 11.383950 6.626842 7.504314 38 H 6.754002 10.702892 12.724753 8.014615 9.053482 39 H 7.106635 9.646553 9.796279 5.765439 7.683610 40 H 4.914377 7.286623 7.974254 3.589207 5.780655 41 H 6.502116 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892017 43 H 7.266494 2.557342 4.498978 5.744434 5.025232 44 H 3.697046 2.323004 6.408457 3.345425 2.051629 45 H 3.623187 3.890638 6.706702 2.570729 2.056935 46 H 4.224719 4.805287 5.410899 2.565161 5.211986 47 H 3.539198 4.577196 6.402247 3.902255 5.932042 48 H 4.648337 3.725415 4.679263 3.269535 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685982 0.000000 9 N 9.802525 12.009870 7.607105 0.000000 10 C 1.318864 1.356005 6.148283 10.857536 0.000000 11 C 2.201574 1.318223 5.760072 11.721312 2.082555 12 C 2.439447 3.586973 3.289177 9.912131 3.467110 13 C 3.200933 4.418586 2.955142 9.963444 4.225026 14 C 4.644601 5.818652 2.463625 10.008928 5.715822 15 C 5.692954 6.888725 3.133410 10.287247 6.727857 16 C 4.969132 6.462688 1.301350 8.865829 6.186783 17 C 6.457443 8.095957 2.300788 7.744513 7.710863 18 C 5.734986 7.614980 1.376318 6.843998 7.039704 19 C 8.877310 11.092859 6.465354 1.159306 9.986826 20 C 6.213900 8.285753 2.455674 5.377982 7.509304 21 C 7.218126 9.248094 3.729225 4.819468 8.471399 22 C 7.961559 10.073544 4.867494 3.501175 9.170369 23 C 7.824802 10.033402 5.070902 2.586476 9.005107 24 C 6.909151 9.155155 4.228729 3.501990 8.106029 25 C 6.045695 8.245143 2.849337 4.821078 7.314105 26 C 3.629083 4.166225 4.411394 11.314360 4.264345 27 C 4.008887 4.540349 5.169762 11.529881 4.474959 28 C 4.973229 4.961106 6.512326 12.854681 5.132543 29 C 5.561750 5.071194 7.179927 13.913666 5.583717 30 C 5.291056 4.729144 6.659036 13.743798 5.410246 31 C 4.375691 4.264061 5.336798 12.506183 4.771162 32 H 2.094341 2.144582 6.878299 10.883387 1.077380 33 H 3.224491 2.146679 6.089721 12.471077 3.140215 34 H 3.489385 5.407937 1.967708 8.146240 4.735045 35 H 5.065455 5.869306 3.314984 10.914990 6.008310 36 H 7.344500 8.953391 3.340411 7.705259 8.576508 37 H 7.610622 9.502753 4.075149 5.620155 8.843980 38 H 8.828987 10.891509 5.825490 3.482320 10.005506 39 H 7.090486 9.349107 4.862101 3.484374 8.221733 40 H 5.507953 7.693224 2.492082 5.632722 6.770300 41 H 3.959299 4.911728 4.922406 10.755407 4.542918 42 H 6.473426 5.757276 8.248438 14.921765 6.350139 43 H 6.046252 5.200243 7.413646 14.632969 6.069674 44 H 3.282810 3.900797 3.764382 10.636342 4.106707 45 H 2.614771 4.194880 2.694359 8.932847 3.811808 46 H 5.622793 7.071653 2.925221 9.532037 6.709877 47 H 6.653379 7.842075 3.442706 10.484571 7.719401 48 H 5.883880 6.795905 4.133230 11.228406 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865803 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477746 17 C 7.055138 4.644122 4.772840 3.903955 4.683451 18 C 6.702962 4.263326 4.239466 3.656738 4.326434 19 C 10.730745 8.837655 8.883713 8.882132 9.192007 20 C 7.543913 5.242770 5.251222 4.912998 5.438423 21 C 8.528472 6.307843 6.508912 6.130992 6.725989 22 C 9.482954 7.379776 7.568371 7.321349 7.829930 23 C 9.563826 7.549700 7.587106 7.508778 7.869176 24 C 8.700072 6.689643 6.544536 6.558744 6.808055 25 C 7.654350 5.489427 5.290311 5.200556 5.507868 26 C 3.286684 2.527581 1.516864 2.516092 3.004559 27 C 4.015936 3.635036 2.525563 3.555352 3.568933 28 C 4.597007 4.770498 3.793369 4.696418 4.573074 29 C 4.611657 5.105914 4.334036 5.072246 5.081576 30 C 3.982523 4.384339 3.832071 4.406297 4.702606 31 C 3.267446 3.082453 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120726 6.636843 7.565519 33 H 1.077258 2.824836 3.698110 4.708376 5.895249 34 H 4.697014 2.633772 1.919648 2.483454 3.013868 35 H 4.636692 2.754298 2.157624 1.089690 2.154098 36 H 7.920459 5.584576 5.822667 4.937016 5.689075 37 H 8.702483 6.484989 6.814031 6.306308 7.010538 38 H 10.308098 8.251582 8.534813 8.253746 8.806340 39 H 9.005115 7.135527 6.874236 7.026169 7.143394 40 H 7.113687 4.984611 4.556744 4.566841 4.735438 41 H 4.521886 3.892940 2.721754 3.781077 3.655997 42 H 5.435039 6.152909 5.413376 6.115615 6.037958 43 H 4.440119 5.042629 4.676277 5.094723 5.453748 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845421 4.211857 46 H 6.180245 4.173882 2.771186 2.157545 1.088315 47 H 6.752929 4.686625 3.498717 2.163835 1.088398 48 H 5.817105 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714053 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520972 4.937978 3.753349 2.446846 2.417524 25 C 4.140313 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261830 6.736604 27 C 4.828743 7.189090 6.532470 10.539371 7.366108 28 C 6.072040 8.467759 7.876906 11.882597 8.742262 29 C 6.522583 8.911160 8.508711 12.903265 9.519749 30 C 5.828404 8.133701 7.910525 12.685553 9.047989 31 C 4.499299 6.780693 6.560072 11.429131 7.715335 32 H 7.056275 8.494454 7.725608 10.095600 8.029955 33 H 5.475624 7.186627 7.019948 11.443361 8.012831 34 H 2.475524 4.219759 3.209161 7.091234 3.807377 35 H 2.117477 4.259316 4.326533 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825103 2.719394 2.721823 4.570812 2.155593 38 H 6.851587 5.051159 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619385 2.667692 3.397125 40 H 3.755720 4.031658 2.676574 4.580872 2.144141 41 H 4.849160 7.104816 6.271747 9.807037 6.924373 42 H 7.579830 9.970925 9.580755 13.925773 10.588264 43 H 6.473446 8.682419 8.600893 13.557687 9.809167 44 H 3.045362 4.662969 4.600190 9.537723 5.744859 45 H 2.630115 3.928208 3.453825 7.855896 4.313819 46 H 2.745221 4.783691 4.141540 8.473318 5.015207 47 H 2.699293 4.527034 4.395818 9.380709 5.560382 48 H 3.427760 5.713931 5.375394 10.150832 6.475440 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678363 27 C 8.708337 9.621391 9.373708 8.144676 7.051943 28 C 10.085285 11.002941 10.737472 9.490123 8.418089 29 C 10.820779 11.835259 11.697757 10.510044 9.360669 30 C 10.278913 11.387224 11.410100 10.320392 9.088988 31 C 8.922696 10.050319 10.128466 9.088327 7.828923 32 H 8.952151 9.515711 9.234423 8.341245 7.701106 33 H 8.978938 10.029595 10.217187 9.383665 8.255848 34 H 5.152250 6.030218 5.847305 4.707381 3.523100 35 H 6.801951 8.063856 8.378089 7.511905 6.140011 36 H 2.910546 4.235534 5.267110 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289012 9.090318 8.710359 7.424903 6.429668 42 H 11.895413 12.901255 12.738029 11.530909 10.401180 43 H 10.988959 12.147511 12.255282 11.215610 9.954354 44 H 6.706762 7.877228 8.208387 7.448745 6.200844 45 H 5.307369 6.354005 6.568935 5.799446 4.633514 46 H 6.364339 7.339625 7.212857 6.060830 4.841159 47 H 6.750111 7.894853 8.043398 7.082260 5.781779 48 H 7.781486 8.868903 8.852940 7.736313 6.466759 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146374 5.145845 5.725098 6.274688 6.269730 33 H 3.384810 4.294036 4.722374 4.435482 3.549169 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235088 8.257737 9.529633 9.937884 9.111971 37 H 8.324821 9.154259 10.513473 11.134161 10.469995 38 H 10.034888 10.648206 12.030633 12.830821 12.334613 39 H 8.106738 8.179950 9.477240 10.591415 10.541770 40 H 5.850907 6.104231 7.452409 8.450287 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173841 5.234493 4.261354 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360032 3.612586 4.717628 5.485753 5.324492 47 H 3.996325 4.612012 5.523560 5.913393 5.448320 48 H 2.664188 3.039425 3.796011 4.215337 3.950252 31 32 33 34 35 31 C 0.000000 32 H 5.728751 0.000000 33 H 2.925681 4.152312 0.000000 34 H 4.416534 5.378312 5.239259 0.000000 35 H 2.802888 7.007242 4.400762 3.492130 0.000000 36 H 7.762245 9.341120 8.022037 5.255936 5.199294 37 H 9.095778 9.397576 9.049948 5.698997 6.827655 38 H 10.983215 10.334223 10.833392 7.059757 8.936287 39 H 9.382302 8.349361 9.757023 4.968032 8.038921 40 H 7.071524 7.170785 7.728588 2.697891 5.585440 41 H 3.358203 5.068181 4.992393 3.153525 4.414105 42 H 3.376697 6.959527 5.209119 6.904069 5.946089 43 H 2.129267 6.949386 3.779315 6.532674 4.528908 44 H 2.970167 5.152672 2.544666 3.532863 2.452071 45 H 4.131226 4.678884 3.707849 2.392767 3.254883 46 H 4.353085 7.437955 6.386785 2.556850 3.053973 47 H 4.501028 8.581268 6.690929 3.842502 2.509432 48 H 3.199720 7.599718 5.770367 3.655807 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265533 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178066 8.845868 10.140856 7.356127 5.430048 42 H 10.993066 12.212219 13.901576 11.573619 9.471834 43 H 9.607847 11.095338 13.061156 11.490824 9.186489 44 H 5.523318 6.715911 8.683780 7.987762 5.781778 45 H 4.825205 5.497310 7.203566 6.323049 4.276917 46 H 5.801272 6.804480 8.360281 6.285662 3.968362 47 H 5.430142 6.938935 8.819485 7.495883 5.128466 48 H 6.718475 8.073491 9.858017 7.989834 5.623876 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181811 6.118639 1.767397 0.000000 46 H 3.373237 6.437563 6.188005 4.651100 4.329902 47 H 4.721967 6.816992 6.074837 4.767970 4.905320 48 H 3.316989 5.104597 4.705755 4.427633 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769024942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370552882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000028 0.000022 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000004759 0.000001700 2 9 0.000002545 0.000003810 0.000001741 3 9 -0.000001875 -0.000001800 -0.000001085 4 8 -0.000000752 -0.000001269 -0.000000625 5 7 0.000004123 -0.000000737 0.000000021 6 7 0.000003987 -0.000003105 -0.000000345 7 7 0.000006509 -0.000002506 0.000000112 8 7 -0.000001501 0.000001118 0.000000213 9 7 -0.000003519 -0.000006606 -0.000002938 10 6 0.000005198 -0.000004012 -0.000000603 11 6 0.000005259 -0.000000892 0.000000689 12 6 0.000002588 0.000000182 0.000000592 13 6 0.000000066 0.000000967 0.000000208 14 6 -0.000000897 0.000002661 0.000000733 15 6 -0.000003324 0.000003033 0.000000729 16 6 -0.000000385 0.000002466 0.000000909 17 6 -0.000000401 0.000003181 0.000000967 18 6 -0.000000933 0.000001320 0.000000309 19 6 -0.000002620 -0.000005445 -0.000002271 20 6 -0.000001515 -0.000000411 -0.000000382 21 6 -0.000000973 -0.000000296 -0.000000348 22 6 -0.000001408 -0.000001923 -0.000000969 23 6 -0.000002641 -0.000003579 -0.000001654 24 6 -0.000003050 -0.000003758 -0.000001853 25 6 -0.000002683 -0.000002117 -0.000001170 26 6 0.000000404 0.000000898 0.000000498 27 6 -0.000000826 -0.000000608 -0.000000384 28 6 -0.000001296 -0.000000237 0.000000063 29 6 0.000000354 0.000001188 0.000000343 30 6 0.000001423 0.000002563 0.000001075 31 6 0.000001193 0.000002452 0.000001131 32 1 0.000005591 -0.000005599 -0.000001171 33 1 0.000005827 0.000000929 0.000001319 34 1 -0.000001088 -0.000000993 -0.000000541 35 1 -0.000000110 0.000004128 0.000001459 36 1 -0.000000014 0.000003898 0.000001379 37 1 -0.000000086 0.000001027 0.000000355 38 1 -0.000000953 -0.000001828 -0.000000771 39 1 -0.000003880 -0.000005088 -0.000002440 40 1 -0.000003031 -0.000002203 -0.000001268 41 1 -0.000001773 -0.000001716 -0.000000918 42 1 0.000000117 0.000001261 0.000000512 43 1 0.000002244 0.000003807 0.000001731 44 1 0.000003445 0.000002102 0.000001186 45 1 0.000002584 -0.000000016 0.000000445 46 1 -0.000004180 0.000001596 -0.000000158 47 1 -0.000004158 0.000004285 0.000000926 48 1 -0.000003457 0.000003110 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000073 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 7.55D-11 DEPred=-2.54D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.01357511D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41032 0.58968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 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0.00000 -0.00540 D80 3.12208 -0.00000 0.00000 -0.00000 0.00000 3.12209 D81 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D82 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D83 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D84 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D85 0.00458 0.00000 -0.00000 0.00000 -0.00000 0.00458 D86 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D87 -3.12309 0.00000 -0.00000 0.00000 0.00000 -3.12309 D88 0.01113 0.00000 -0.00000 0.00000 -0.00000 0.01113 D89 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D90 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D91 0.00398 -0.00000 -0.00000 0.00000 -0.00000 0.00398 D92 -3.13520 0.00000 -0.00000 0.00000 -0.00000 -3.13520 D93 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D94 0.00313 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D95 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D96 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.428644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102048 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318828 9.176359 -0.076742 4 8 0 1.178285 8.316397 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363788 11.070269 5.335498 7 7 0 2.163361 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013480 12.030606 10 6 0 2.969198 12.138476 4.854026 11 6 0 0.981874 12.445087 4.312210 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170224 7.374761 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524367 11.314606 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207147 6.275950 10.079602 22 6 0 0.688110 5.664677 10.935348 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179059 5.260897 9.070846 25 6 0 1.273964 5.871897 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691716 29 6 0 0.419269 10.535675 0.152277 30 6 0 -0.609692 11.000308 0.959595 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029105 12.288362 4.976007 33 1 0 0.044322 12.819365 3.936182 34 1 0 0.998554 7.859066 5.327145 35 1 0 -2.084889 8.972557 4.124024 36 1 0 -2.727219 7.231651 8.980905 37 1 0 -1.123471 6.681967 10.483718 38 1 0 0.467939 5.586109 11.989914 39 1 0 3.106870 4.864891 8.684393 40 1 0 1.491728 5.950136 7.168681 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867680 -0.869145 43 1 0 -1.335772 11.712381 0.596530 44 1 0 -0.907777 10.831032 5.207139 45 1 0 0.197773 9.919854 6.242131 46 1 0 -0.407927 6.452240 3.720856 47 1 0 -2.174131 6.514485 3.626849 48 1 0 -1.195184 7.385560 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381522 3.407040 5.619115 3.011396 0.000000 6 N 6.198011 4.673029 5.734218 3.115621 1.348595 7 N 7.487639 4.506752 5.763462 4.814832 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522057 9 N 9.328763 12.570251 13.221963 9.008061 10.429953 10 C 7.361448 5.135427 5.788747 4.236681 2.076638 11 C 6.298634 3.293733 5.633376 4.137105 1.342893 12 C 3.966394 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475708 4.993802 5.949936 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460041 12.314807 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629800 10.860213 6.111160 7.261953 22 C 6.060153 9.845221 11.672929 6.988363 8.196763 23 C 6.749431 10.108658 11.262222 6.771909 8.244794 24 C 6.283862 9.207833 9.951318 5.598035 7.363393 25 C 4.971696 7.898477 8.994512 4.464884 6.312556 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831206 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338868 32 H 8.279861 6.181712 6.175749 4.913411 3.114795 33 H 6.212974 2.659727 5.877791 4.676254 2.126066 34 H 4.143983 4.754264 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130222 10.549192 6.050930 6.849782 37 H 4.411150 8.645030 11.383967 6.626863 7.504342 38 H 6.754000 10.702886 12.724773 8.014632 9.053489 39 H 7.106638 9.646530 9.796288 5.765425 7.683547 40 H 4.914381 7.286604 7.974256 3.589186 5.780596 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892007 43 H 7.266501 2.557343 4.498979 5.744434 5.025221 44 H 3.697074 2.323005 6.408457 3.345426 2.051628 45 H 3.623226 3.890639 6.706699 2.570729 2.056936 46 H 4.224707 4.805286 5.410894 2.565153 5.211983 47 H 3.539165 4.577204 6.402253 3.902250 5.932043 48 H 4.648317 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857506 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289162 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715818 15 C 5.692946 6.888727 3.133423 10.287274 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457479 8.095980 2.300788 7.744513 7.710897 18 C 5.735000 7.614983 1.376318 6.843998 7.039716 19 C 8.877286 11.092825 6.465356 1.159306 9.986800 20 C 6.213901 8.285745 2.455675 5.377983 7.509304 21 C 7.218152 9.248104 3.729225 4.819467 8.471423 22 C 7.961573 10.073543 4.867495 3.501174 9.170382 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909106 9.155107 4.228731 3.501991 8.105984 25 C 6.045656 8.245103 2.849338 4.821079 7.314066 26 C 3.629064 4.166224 4.411393 11.314359 4.264330 27 C 4.008862 4.540351 5.169765 11.529890 4.474940 28 C 4.973200 4.961103 6.512329 12.854692 5.132517 29 C 5.561720 5.071184 7.179929 13.913671 5.583687 30 C 5.291030 4.729131 6.659035 13.743794 5.410219 31 C 4.375671 4.264052 5.336795 12.506175 4.771142 32 H 2.094341 2.144582 6.878295 10.883362 1.077380 33 H 3.224491 2.146679 6.089707 12.471031 3.140215 34 H 3.489378 5.407938 1.967711 8.146242 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344545 8.953422 3.340411 7.705257 8.576551 37 H 7.610673 9.502785 4.075150 5.620154 8.844029 38 H 8.829015 10.891519 5.825491 3.482319 10.005533 39 H 7.090415 9.349038 4.862102 3.484375 8.221660 40 H 5.507886 7.693165 2.492084 5.632723 6.770235 41 H 3.959278 4.911735 4.922411 10.755422 4.542905 42 H 6.473394 5.757264 8.248441 14.921772 6.350106 43 H 6.046228 5.200225 7.413644 14.632961 6.069646 44 H 3.282811 3.900794 3.764364 10.636305 4.106706 45 H 2.614778 4.194881 2.694341 8.932809 3.811813 46 H 5.622781 7.071652 2.925242 9.532078 6.709868 47 H 6.653372 7.842077 3.442715 10.484598 7.719396 48 H 5.883873 6.795911 4.133243 11.228439 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549846 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055154 4.644140 4.772849 3.903955 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837626 8.883708 8.882137 9.192033 20 C 7.543898 5.242757 5.251221 4.913001 5.438436 21 C 8.528471 6.307843 6.508918 6.130994 6.725996 22 C 9.482943 7.379767 7.568374 7.321352 7.829942 23 C 9.563794 7.549674 7.587102 7.508783 7.869199 24 C 8.700026 6.689603 6.544524 6.558748 6.808085 25 C 7.654310 5.489390 5.290299 5.200560 5.507895 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698125 4.708384 5.895264 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584598 5.822677 4.937015 5.689063 37 H 8.702501 6.485005 6.814044 6.306309 7.010536 38 H 10.308096 8.251581 8.534820 8.253749 8.806348 39 H 9.005052 7.135476 6.874218 7.026174 7.143431 40 H 7.113632 4.984560 4.556723 4.566846 4.735475 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261828 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467764 7.876911 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133705 7.910526 12.685549 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056282 8.494494 7.725625 10.095579 8.029962 33 H 5.475625 7.186633 7.019939 11.443318 8.012810 34 H 2.475529 4.219771 3.209169 7.091235 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557679 9.809164 44 H 3.045361 4.662981 4.600182 9.537687 5.744840 45 H 2.630120 3.928233 3.453824 7.855860 4.313803 46 H 2.745225 4.783690 4.141553 8.473356 5.015231 47 H 2.699288 4.527012 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375399 10.150863 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054911 9.002525 7.889280 6.678357 27 C 8.708349 9.621403 9.373715 8.144678 7.051944 28 C 10.085297 11.002954 10.737481 9.490127 8.418091 29 C 10.820787 11.835266 11.697761 10.510043 9.360669 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128460 9.088316 7.828914 32 H 8.952185 9.515734 9.234410 8.341201 7.701070 33 H 8.978926 10.029573 10.217150 9.383619 8.255808 34 H 5.152264 6.030230 5.847308 4.707374 3.523093 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424910 6.429672 42 H 11.895421 12.901263 12.738035 11.530910 10.401181 43 H 10.988959 12.147509 12.255275 11.215601 9.954346 44 H 6.706753 7.877211 8.208355 7.448703 6.200807 45 H 5.307370 6.353995 6.568903 5.799396 4.633467 46 H 6.364356 7.339649 7.212892 6.060873 4.841199 47 H 6.750107 7.894857 8.043417 7.082291 5.781807 48 H 7.781495 8.868918 8.852967 7.736347 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146353 5.145818 5.725061 6.274647 6.269695 33 H 3.384835 4.294068 4.722407 4.435512 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111976 37 H 8.324833 9.154275 10.513488 11.134172 10.470002 38 H 10.034896 10.648220 12.030648 12.830831 12.334617 39 H 8.106726 8.179947 9.477241 10.591412 10.541759 40 H 5.850894 6.104224 7.452406 8.450282 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007237 4.400768 3.492132 0.000000 36 H 7.762251 9.341170 8.022046 5.255949 5.199292 37 H 9.095785 9.397637 9.049951 5.699017 6.827652 38 H 10.983217 10.334263 10.833376 7.059772 8.936285 39 H 9.382287 8.349285 9.756965 4.968018 8.038921 40 H 7.071510 7.170719 7.728540 2.697868 5.585442 41 H 3.358203 5.068159 4.992424 3.153527 4.414105 42 H 3.376697 6.959482 5.209148 6.904069 5.946091 43 H 2.129267 6.949351 3.779332 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532857 2.452073 45 H 4.131225 4.678890 3.707845 2.392759 3.254888 46 H 4.353083 7.437942 6.386797 2.556856 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199726 7.599710 5.770390 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140876 7.356129 5.430044 42 H 10.993070 12.212230 13.901587 11.573618 9.471832 43 H 9.607852 11.095342 13.061155 11.490810 9.186479 44 H 5.523334 6.715917 8.683769 7.987711 5.781731 45 H 4.825235 5.497331 7.203565 6.322985 4.276853 46 H 5.801268 6.804489 8.360301 6.285712 3.968412 47 H 5.430116 6.938918 8.819483 7.495925 5.128508 48 H 6.718462 8.073491 9.858028 7.989876 5.623915 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769602008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371129969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000019 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000004737 0.000001676 2 9 0.000002569 0.000003758 0.000001736 3 9 -0.000002028 -0.000001727 -0.000000954 4 8 -0.000000862 -0.000001099 -0.000000529 5 7 0.000003955 -0.000001008 0.000000208 6 7 0.000003914 -0.000003125 -0.000000432 7 7 0.000006299 -0.000002544 0.000000078 8 7 -0.000001322 0.000000995 0.000000164 9 7 -0.000003363 -0.000006685 -0.000002903 10 6 0.000005309 -0.000003923 -0.000000585 11 6 0.000005455 -0.000000733 0.000000642 12 6 0.000002601 0.000000475 0.000000601 13 6 0.000000272 0.000000813 0.000000299 14 6 -0.000000918 0.000002711 0.000000819 15 6 -0.000003307 0.000002954 0.000000522 16 6 -0.000000751 0.000002659 0.000000806 17 6 -0.000000284 0.000003235 0.000001106 18 6 -0.000001043 0.000001304 0.000000337 19 6 -0.000002963 -0.000005302 -0.000002373 20 6 -0.000001520 -0.000000381 -0.000000427 21 6 -0.000000910 -0.000000305 -0.000000247 22 6 -0.000001385 -0.000001908 -0.000000899 23 6 -0.000002531 -0.000003630 -0.000001669 24 6 -0.000003080 -0.000003768 -0.000001838 25 6 -0.000002616 -0.000002140 -0.000001171 26 6 0.000000201 0.000000919 0.000000341 27 6 -0.000000937 -0.000000504 -0.000000302 28 6 -0.000000957 -0.000000312 -0.000000278 29 6 0.000000186 0.000001176 0.000000451 30 6 0.000001367 0.000002557 0.000001165 31 6 0.000001417 0.000002358 0.000001094 32 1 0.000005587 -0.000005624 -0.000001115 33 1 0.000005866 0.000000808 0.000001229 34 1 -0.000001091 -0.000001000 -0.000000529 35 1 -0.000000044 0.000004093 0.000001460 36 1 -0.000000059 0.000003895 0.000001377 37 1 -0.000000086 0.000001036 0.000000356 38 1 -0.000000944 -0.000001814 -0.000000817 39 1 -0.000003900 -0.000005118 -0.000002447 40 1 -0.000003055 -0.000002228 -0.000001276 41 1 -0.000001773 -0.000001743 -0.000000902 42 1 0.000000133 0.000001260 0.000000479 43 1 0.000002255 0.000003804 0.000001708 44 1 0.000003500 0.000001977 0.000001259 45 1 0.000002606 0.000000033 0.000000413 46 1 -0.000004202 0.000001595 -0.000000105 47 1 -0.000004147 0.000004348 0.000000894 48 1 -0.000003448 0.000003125 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.23D-11 DEPred=-3.43D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.83953656D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 -0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.687436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102074 6.705078 2 9 0 -1.702573 11.028464 3.033264 3 9 0 2.318842 9.176359 -0.076732 4 8 0 1.178289 8.316412 4.488241 5 7 0 1.080199 11.285407 4.982138 6 7 0 2.363770 11.070294 5.335520 7 7 0 2.163347 13.021399 4.213835 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013441 12.030588 10 6 0 2.969181 12.138499 4.854046 11 6 0 0.981863 12.445092 4.312197 12 6 0 0.046733 10.313285 5.239720 13 6 0 0.063704 9.133620 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259678 7.087759 3.486268 16 6 0 -1.426511 7.894096 5.823191 17 6 0 -2.170213 7.374786 8.071378 18 6 0 -0.876675 7.028130 7.795304 19 6 0 2.819455 4.524337 11.314593 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207131 6.275971 10.079606 22 6 0 0.688124 5.664689 10.935349 23 6 0 1.889298 5.153214 10.433607 24 6 0 2.179042 5.260858 9.070832 25 6 0 1.273951 5.871868 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175154 1.993055 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535663 0.152273 30 6 0 -0.609693 11.000294 0.959586 31 6 0 -0.701807 10.541711 2.258273 32 1 0 4.029085 12.288393 4.976040 33 1 0 0.044315 12.819359 3.936150 34 1 0 0.998556 7.859078 5.327153 35 1 0 -2.084888 8.972551 4.124020 36 1 0 -2.727204 7.231685 8.980919 37 1 0 -1.123441 6.682011 10.483728 38 1 0 0.467964 5.586136 11.989917 39 1 0 3.106841 4.864828 8.684373 40 1 0 1.491704 5.950092 7.168668 41 1 0 1.938783 8.470469 2.379799 42 1 0 0.529072 10.867664 -0.869150 43 1 0 -1.335777 11.712360 0.596515 44 1 0 -0.907791 10.831038 5.207129 45 1 0 0.197757 9.919868 6.242131 46 1 0 -0.407912 6.452239 3.720870 47 1 0 -2.174116 6.514478 3.626851 48 1 0 -1.195164 7.385552 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381498 3.407045 5.619118 3.011393 0.000000 6 N 6.197983 4.673038 5.734238 3.115625 1.348595 7 N 7.487617 4.506760 5.763461 4.814825 2.185673 8 N 2.551168 5.225255 7.393328 2.797032 4.522065 9 N 9.328763 12.570263 13.221951 9.008060 10.429978 10 C 7.361422 5.135437 5.788764 4.236680 2.076638 11 C 6.298615 3.293737 5.633367 4.137097 1.342893 12 C 3.966373 2.905168 5.892346 2.415086 1.442020 13 C 3.993394 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753265 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300227 17 C 1.712111 6.241044 9.475704 4.993796 5.949919 18 C 2.538531 6.273899 8.763285 4.101123 5.465132 19 C 8.172122 11.460053 12.314797 7.979496 9.425342 20 C 3.975685 7.546540 9.492245 4.775284 6.240494 21 C 4.688788 8.629801 10.860202 6.111150 7.261945 22 C 6.060153 9.845225 11.672917 6.988355 8.196762 23 C 6.749431 10.108668 11.262213 6.771908 8.244813 24 C 6.283861 9.207847 9.951313 5.598041 7.363427 25 C 4.971694 7.898490 8.994509 4.464892 6.312587 26 C 5.203094 2.364142 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603988 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780325 4.372408 31 C 5.528745 1.356124 4.054720 3.668715 3.338873 32 H 8.279832 6.181724 6.175775 4.913413 3.114795 33 H 6.212959 2.659723 5.877767 4.676241 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358536 6.089392 3.348358 4.012910 36 H 2.442867 7.130217 10.549189 6.050923 6.849761 37 H 4.411152 8.645025 11.383954 6.626847 7.504317 38 H 6.754001 10.702887 12.724759 8.014619 9.053479 39 H 7.106636 9.646549 9.796286 5.765438 7.683596 40 H 4.914378 7.286620 7.974258 3.589205 5.780643 41 H 6.502117 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586834 5.969254 5.892014 43 H 7.266495 2.557342 4.498978 5.744434 5.025229 44 H 3.697053 2.323004 6.408457 3.345426 2.051628 45 H 3.623198 3.890638 6.706701 2.570729 2.056935 46 H 4.224717 4.805287 5.410896 2.565157 5.211984 47 H 3.539188 4.577200 6.402250 3.902252 5.932043 48 H 4.648331 3.725417 4.679268 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685979 0.000000 9 N 9.802518 12.009860 7.607105 0.000000 10 C 1.318864 1.356005 6.148281 10.857529 0.000000 11 C 2.201574 1.318223 5.760068 11.721300 2.082555 12 C 2.439447 3.586973 3.289172 9.912122 3.467110 13 C 3.200931 4.418587 2.955141 9.963444 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692952 6.888726 3.133414 10.287255 6.727855 16 C 4.969134 6.462689 1.301350 8.865829 6.186785 17 C 6.457453 8.095963 2.300788 7.744513 7.710873 18 C 5.734990 7.614981 1.376318 6.843998 7.039707 19 C 8.877303 11.092849 6.465355 1.159306 9.986819 20 C 6.213900 8.285750 2.455674 5.377982 7.509304 21 C 7.218131 9.248093 3.729224 4.819468 8.471403 22 C 7.961560 10.073540 4.867494 3.501175 9.170370 23 C 7.824797 10.033394 5.070902 2.586476 9.005102 24 C 6.909141 9.155144 4.228730 3.501990 8.106019 25 C 6.045687 8.245134 2.849338 4.821078 7.314097 26 C 3.629077 4.166224 4.411394 11.314361 4.264340 27 C 4.008879 4.540349 5.169763 11.529886 4.474952 28 C 4.973220 4.961104 6.512327 12.854686 5.132534 29 C 5.561740 5.071190 7.179928 13.913669 5.583707 30 C 5.291048 4.729139 6.659036 13.743797 5.410237 31 C 4.375685 4.264058 5.336797 12.506181 4.771155 32 H 2.094341 2.144582 6.878298 10.883381 1.077380 33 H 3.224491 2.146679 6.089717 12.471063 3.140215 34 H 3.489383 5.407937 1.967710 8.146242 4.735044 35 H 5.065454 5.869305 3.314984 10.914990 6.008310 36 H 7.344513 8.953400 3.340411 7.705258 8.576521 37 H 7.610631 9.502756 4.075149 5.620155 8.843989 38 H 8.828991 10.891507 5.825490 3.482319 10.005509 39 H 7.090471 9.349093 4.862101 3.484374 8.221718 40 H 5.507940 7.693213 2.492083 5.632723 6.770288 41 H 3.959292 4.911730 4.922408 10.755413 4.542913 42 H 6.473416 5.757271 8.248439 14.921769 6.350128 43 H 6.046245 5.200237 7.413645 14.632967 6.069665 44 H 3.282810 3.900796 3.764377 10.636331 4.106706 45 H 2.614773 4.194881 2.694353 8.932836 3.811810 46 H 5.622788 7.071651 2.925228 9.532050 6.709873 47 H 6.653377 7.842076 3.442707 10.484577 7.719399 48 H 5.883879 6.795908 4.133234 11.228417 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055142 4.644127 4.772843 3.903955 4.683449 18 C 6.702960 4.263325 4.239466 3.656738 4.326435 19 C 10.730734 8.837647 8.883712 8.882134 9.192015 20 C 7.543908 5.242766 5.251222 4.912999 5.438427 21 C 8.528468 6.307840 6.508913 6.130992 6.725992 22 C 9.482947 7.379771 7.568371 7.321349 7.829934 23 C 9.563816 7.549692 7.587106 7.508780 7.869183 24 C 8.700061 6.689633 6.544534 6.558746 6.808063 25 C 7.654341 5.489418 5.290309 5.200558 5.507875 26 C 3.286686 2.527581 1.516864 2.516092 3.004560 27 C 4.015940 3.635035 2.525563 3.555352 3.568934 28 C 4.597010 4.770497 3.793369 4.696418 4.573076 29 C 4.611658 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698115 4.708379 5.895254 34 H 4.697014 2.633770 1.919648 2.483455 3.013869 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920464 5.584582 5.822670 4.937016 5.689072 37 H 8.702482 6.484989 6.814032 6.306307 7.010538 38 H 10.308092 8.251578 8.534814 8.253747 8.806343 39 H 9.005102 7.135516 6.874233 7.026171 7.143404 40 H 7.113677 4.984600 4.556742 4.566843 4.735448 41 H 4.521890 3.892939 2.721754 3.781077 3.655997 42 H 5.435039 6.152908 5.413376 6.115616 6.037960 43 H 4.440118 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180245 4.173881 2.771184 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236185 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072040 8.467760 7.876907 11.882601 8.742264 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560072 11.429130 7.715334 32 H 7.056277 8.494466 7.725613 10.095594 8.029957 33 H 5.475624 7.186627 7.019945 11.443348 8.012824 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719394 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104818 6.271750 9.807043 6.924377 42 H 7.579830 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557685 9.809166 44 H 3.045361 4.662972 4.600187 9.537712 5.744852 45 H 2.630116 3.928214 3.453824 7.855885 4.313814 46 H 2.745223 4.783692 4.141545 8.473331 5.015216 47 H 2.699291 4.527026 4.395815 9.380714 5.560382 48 H 3.427760 5.713927 5.375396 10.150842 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002527 7.889287 6.678364 27 C 8.708340 9.621394 9.373711 8.144679 7.051945 28 C 10.085288 11.002945 10.737476 9.490126 8.418092 29 C 10.820781 11.835261 11.697759 10.510046 9.360671 30 C 10.278912 11.387223 11.410099 10.320392 9.088988 31 C 8.922695 10.050318 10.128465 9.088326 7.828922 32 H 8.952157 9.515715 9.234419 8.341237 7.701100 33 H 8.978931 10.029585 10.217176 9.383654 8.255839 34 H 5.152254 6.030222 5.847307 4.707381 3.523100 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090324 8.710365 7.424908 6.429672 42 H 11.895414 12.901257 12.738032 11.530911 10.401182 43 H 10.988957 12.147509 12.255280 11.215609 9.954353 44 H 6.706756 7.877220 8.208377 7.448734 6.200835 45 H 5.307366 6.353999 6.568925 5.799433 4.633502 46 H 6.364346 7.339634 7.212869 6.060843 4.841171 47 H 6.750109 7.894853 8.043401 7.082266 5.781783 48 H 7.781489 8.868908 8.852949 7.736324 6.466769 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146367 5.145835 5.725086 6.274674 6.269719 33 H 3.384818 4.294046 4.722385 4.435492 3.549177 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235090 8.257739 9.529635 9.937886 9.111972 37 H 8.324822 9.154262 10.513476 11.134162 10.469994 38 H 10.034889 10.648209 12.030636 12.830823 12.334612 39 H 8.106737 8.179952 9.477244 10.591418 10.541770 40 H 5.850907 6.104233 7.452411 8.450289 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360030 3.612582 4.717626 5.485752 5.324491 47 H 3.996328 4.612015 5.523564 5.913399 5.448326 48 H 2.664192 3.039430 3.796016 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728743 0.000000 33 H 2.925688 4.152312 0.000000 34 H 4.416534 5.378310 5.239261 0.000000 35 H 2.802889 7.007241 4.400765 3.492131 0.000000 36 H 7.762246 9.341134 8.022038 5.255941 5.199293 37 H 9.095777 9.397588 9.049943 5.699002 6.827652 38 H 10.983214 10.334230 10.833382 7.059761 8.936286 39 H 9.382300 8.349346 9.757010 4.968031 8.038922 40 H 7.071523 7.170773 7.728579 2.697889 5.585441 41 H 3.358203 5.068173 4.992403 3.153525 4.414105 42 H 3.376697 6.959512 5.209128 6.904069 5.946090 43 H 2.129267 6.949375 3.779321 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532861 2.452072 45 H 4.131226 4.678886 3.707848 2.392765 3.254885 46 H 4.353084 7.437949 6.386789 2.556851 3.053973 47 H 4.501033 8.581265 6.690936 3.842502 2.509434 48 H 3.199723 7.599717 5.770376 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845873 10.140861 7.356131 5.430051 42 H 10.993067 12.212220 13.901578 11.573622 9.471837 43 H 9.607848 11.095336 13.061153 11.490823 9.186489 44 H 5.523322 6.715908 8.683773 7.987750 5.781768 45 H 4.825213 5.497311 7.203562 6.323033 4.276903 46 H 5.801273 6.804486 8.360289 6.285676 3.968376 47 H 5.430133 6.938930 8.819483 7.495891 5.128473 48 H 6.718471 8.073492 9.858021 7.989847 5.623888 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373233 6.437561 6.188005 4.651099 4.329901 47 H 4.721968 6.816999 6.074843 4.767971 4.905319 48 H 3.316994 5.104602 4.705758 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769099176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370627128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000011 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004737 0.000001698 2 9 0.000002532 0.000003791 0.000001755 3 9 -0.000001984 -0.000001748 -0.000000996 4 8 -0.000000814 -0.000001141 -0.000000573 5 7 0.000004166 -0.000000894 0.000000163 6 7 0.000003910 -0.000003109 -0.000000455 7 7 0.000006413 -0.000002512 0.000000098 8 7 -0.000001360 0.000001070 0.000000150 9 7 -0.000003458 -0.000006617 -0.000002940 10 6 0.000005226 -0.000004013 -0.000000560 11 6 0.000005342 -0.000000794 0.000000665 12 6 0.000002658 0.000000372 0.000000599 13 6 0.000000173 0.000000763 0.000000259 14 6 -0.000000916 0.000002712 0.000000799 15 6 -0.000003329 0.000003005 0.000000621 16 6 -0.000000594 0.000002560 0.000000868 17 6 -0.000000418 0.000003222 0.000001039 18 6 -0.000000971 0.000001319 0.000000292 19 6 -0.000002776 -0.000005401 -0.000002291 20 6 -0.000001510 -0.000000413 -0.000000346 21 6 -0.000000973 -0.000000290 -0.000000308 22 6 -0.000001436 -0.000001904 -0.000000934 23 6 -0.000002535 -0.000003622 -0.000001712 24 6 -0.000003046 -0.000003764 -0.000001837 25 6 -0.000002623 -0.000002131 -0.000001173 26 6 0.000000373 0.000000850 0.000000427 27 6 -0.000000856 -0.000000565 -0.000000375 28 6 -0.000001060 -0.000000332 -0.000000084 29 6 0.000000258 0.000001190 0.000000392 30 6 0.000001371 0.000002598 0.000001075 31 6 0.000001246 0.000002461 0.000001111 32 1 0.000005588 -0.000005613 -0.000001143 33 1 0.000005806 0.000000881 0.000001253 34 1 -0.000001104 -0.000000996 -0.000000531 35 1 -0.000000072 0.000004113 0.000001451 36 1 -0.000000042 0.000003897 0.000001380 37 1 -0.000000073 0.000001017 0.000000351 38 1 -0.000000952 -0.000001829 -0.000000769 39 1 -0.000003897 -0.000005093 -0.000002436 40 1 -0.000003042 -0.000002210 -0.000001277 41 1 -0.000001795 -0.000001716 -0.000000917 42 1 0.000000127 0.000001267 0.000000480 43 1 0.000002260 0.000003800 0.000001726 44 1 0.000003410 0.000002053 0.000001223 45 1 0.000002590 -0.000000003 0.000000444 46 1 -0.000004176 0.000001585 -0.000000123 47 1 -0.000004149 0.000004324 0.000000907 48 1 -0.000003452 0.000003122 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006617 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.18D-11 DEPred=-4.69D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.09157419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 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1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 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-0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.829914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102019 6.705056 2 9 0 -1.702558 11.028484 3.033290 3 9 0 2.318815 9.176363 -0.076751 4 8 0 1.178280 8.316381 4.488218 5 7 0 1.080227 11.285380 4.982136 6 7 0 2.363806 11.070243 5.335476 7 7 0 2.163374 13.021376 4.213841 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574667 4.013520 12.030627 10 6 0 2.969216 12.138451 4.854007 11 6 0 0.981885 12.445082 4.312225 12 6 0 0.046756 10.313264 5.239724 13 6 0 0.063704 9.133607 4.237817 14 6 0 -1.257059 8.317692 4.394701 15 6 0 -1.259706 7.087767 3.486255 16 6 0 -1.426517 7.894086 5.823185 17 6 0 -2.170235 7.374733 8.071357 18 6 0 -0.876685 7.028111 7.795296 19 6 0 2.819466 4.524398 11.314622 20 6 0 0.069473 6.386037 8.712874 21 6 0 -0.207162 6.275935 10.079598 22 6 0 0.688098 5.664673 10.935350 23 6 0 1.889303 5.153254 10.433626 24 6 0 2.179073 5.260933 9.070859 25 6 0 1.273975 5.871922 8.223270 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220305 9.175149 1.993042 28 6 0 1.315255 9.632008 0.691713 29 6 0 0.419266 10.535690 0.152281 30 6 0 -0.609690 11.000325 0.959605 31 6 0 -0.701802 10.541727 2.258287 32 1 0 4.029125 12.288329 4.975972 33 1 0 0.044330 12.819372 3.936218 34 1 0 0.998554 7.859055 5.327135 35 1 0 -2.084891 8.972563 4.124028 36 1 0 -2.727234 7.231612 8.980890 37 1 0 -1.123497 6.681932 10.483708 38 1 0 0.467917 5.586093 11.989912 39 1 0 3.106896 4.864947 8.684414 40 1 0 1.491749 5.950172 7.168693 41 1 0 1.938763 8.470451 2.379774 42 1 0 0.529063 10.867700 -0.869139 43 1 0 -1.335767 11.712404 0.596547 44 1 0 -0.907763 10.831026 5.207149 45 1 0 0.197788 9.919838 6.242131 46 1 0 -0.407939 6.452242 3.720838 47 1 0 -2.174144 6.514489 3.626849 48 1 0 -1.195208 7.385567 2.441257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648623 4.215631 4.783234 0.000000 5 N 5.381546 3.407035 5.619110 3.011399 0.000000 6 N 6.198040 4.673020 5.734196 3.115618 1.348595 7 N 7.487662 4.506745 5.763460 4.814839 2.185673 8 N 2.551168 5.225245 7.393336 2.797032 4.522048 9 N 9.328763 12.570238 13.221978 9.008064 10.429928 10 C 7.361475 5.135417 5.788727 4.236682 2.076638 11 C 6.298654 3.293729 5.633384 4.137114 1.342892 12 C 3.966416 2.905167 5.892343 2.415088 1.442021 13 C 3.993412 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753237 3.991309 5.464711 2.908127 5.033180 16 C 1.731540 4.205255 7.104998 2.957269 4.300233 17 C 1.712111 6.241052 9.475711 4.993810 5.949954 18 C 2.538531 6.273894 8.763295 4.101133 5.465136 19 C 8.172122 11.460030 12.314820 7.979499 9.425295 20 C 3.975686 7.546528 9.492259 4.775291 6.240480 21 C 4.688786 8.629796 10.860224 6.111170 7.261957 22 C 6.060152 9.845215 11.672942 6.988372 8.196759 23 C 6.749431 10.108648 11.262234 6.771913 8.244775 24 C 6.283864 9.207820 9.951326 5.598031 7.363361 25 C 4.971697 7.898466 8.994519 4.464880 6.312528 26 C 5.203106 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343239 2.639157 3.661609 28 C 7.502474 4.066980 1.343608 4.020334 4.603978 29 C 7.739056 3.611814 2.347022 4.929684 4.932181 30 C 6.831211 2.344210 3.602363 4.780324 4.372394 31 C 5.528758 1.356124 4.054720 3.668715 3.338862 32 H 8.279890 6.181700 6.175719 4.913410 3.114795 33 H 6.212989 2.659732 5.877816 4.676267 2.126067 34 H 4.143992 4.754263 5.716676 0.972230 3.444619 35 H 2.843828 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130227 10.549196 6.050939 6.849804 37 H 4.411147 8.645030 11.383979 6.626877 7.504360 38 H 6.753998 10.702881 12.724788 8.014643 9.053492 39 H 7.106639 9.646514 9.796295 5.765415 7.683502 40 H 4.914384 7.286591 7.974258 3.589171 5.780555 41 H 6.502123 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892000 43 H 7.266507 2.557343 4.498979 5.744433 5.025214 44 H 3.697095 2.323005 6.408457 3.345426 2.051627 45 H 3.623254 3.890639 6.706697 2.570729 2.056937 46 H 4.224698 4.805284 5.410888 2.565147 5.211980 47 H 3.539140 4.577211 6.402258 3.902246 5.932044 48 H 4.648302 3.725419 4.679281 3.269542 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802478 12.009803 7.607108 0.000000 10 C 1.318864 1.356005 6.148271 10.857483 0.000000 11 C 2.201574 1.318223 5.760050 11.721240 2.082555 12 C 2.439448 3.586974 3.289151 9.912077 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225018 14 C 4.644594 5.818652 2.463629 10.008937 5.715816 15 C 5.692941 6.888728 3.133433 10.287295 6.727848 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457505 8.095998 2.300788 7.744513 7.710921 18 C 5.735009 7.614985 1.376318 6.843999 7.039724 19 C 8.877268 11.092798 6.465358 1.159305 9.986780 20 C 6.213902 8.285738 2.455675 5.377983 7.509303 21 C 7.218169 9.248109 3.729226 4.819467 8.471438 22 C 7.961581 10.073540 4.867496 3.501174 9.170389 23 C 7.824771 10.033354 5.070905 2.586476 9.005073 24 C 6.909074 9.155073 4.228732 3.501992 8.105950 25 C 6.045629 8.245074 2.849339 4.821080 7.314038 26 C 3.629050 4.166223 4.411392 11.314358 4.264319 27 C 4.008845 4.540351 5.169767 11.529897 4.474926 28 C 4.973180 4.961100 6.512331 12.854700 5.132498 29 C 5.561699 5.071176 7.179931 13.913675 5.583665 30 C 5.291012 4.729121 6.659034 13.743791 5.410200 31 C 4.375657 4.264046 5.336793 12.506170 4.771128 32 H 2.094341 2.144582 6.878291 10.883343 1.077380 33 H 3.224491 2.146678 6.089698 12.470997 3.140215 34 H 3.489371 5.407938 1.967713 8.146244 4.735039 35 H 5.065449 5.869303 3.314982 10.914990 6.008303 36 H 7.344577 8.953444 3.340411 7.705256 8.576582 37 H 7.610706 9.502805 4.075151 5.620154 8.844062 38 H 8.829033 10.891524 5.825492 3.482318 10.005550 39 H 7.090365 9.348989 4.862103 3.484377 8.221608 40 H 5.507839 7.693124 2.492085 5.632723 6.770190 41 H 3.959262 4.911739 4.922415 10.755435 4.542894 42 H 6.473372 5.757254 8.248443 14.921777 6.350083 43 H 6.046210 5.200213 7.413642 14.632955 6.069626 44 H 3.282813 3.900792 3.764351 10.636278 4.106706 45 H 2.614783 4.194881 2.694328 8.932781 3.811816 46 H 5.622772 7.071650 2.925259 9.532109 6.709860 47 H 6.653367 7.842079 3.442721 10.484616 7.719393 48 H 5.883869 6.795916 4.133253 11.228465 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865814 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055166 4.644153 4.772855 3.903954 4.683435 18 C 6.702957 4.263322 4.239469 3.656740 4.326441 19 C 10.730680 8.837605 8.883704 8.882141 9.192052 20 C 7.543887 5.242747 5.251220 4.913003 5.438445 21 C 8.528469 6.307842 6.508922 6.130995 6.726001 22 C 9.482934 7.379760 7.568376 7.321354 7.829952 23 C 9.563770 7.549655 7.587099 7.508786 7.869216 24 C 8.699992 6.689575 6.544516 6.558752 6.808107 25 C 7.654281 5.489365 5.290291 5.200563 5.507915 26 C 3.286698 2.527579 1.516864 2.516092 3.004562 27 C 4.015957 3.635033 2.525562 3.555352 3.568936 28 C 4.597024 4.770494 3.793368 4.696419 4.573080 29 C 4.611665 5.105910 4.334036 5.072249 5.081585 30 C 3.982523 4.384335 3.832071 4.406301 4.702615 31 C 3.267448 3.082451 2.547026 3.133513 3.707965 32 H 3.122628 4.453056 5.120715 6.636835 7.565503 33 H 1.077258 2.824839 3.698135 4.708390 5.895275 34 H 4.697016 2.633762 1.919647 2.483459 3.013879 35 H 4.636693 2.754302 2.157624 1.089691 2.154098 36 H 7.920496 5.584614 5.822685 4.937014 5.689054 37 H 8.702512 6.485015 6.814052 6.306310 7.010534 38 H 10.308092 8.251579 8.534824 8.253751 8.806355 39 H 9.005007 7.135439 6.874205 7.026178 7.143458 40 H 7.113594 4.984525 4.556710 4.566850 4.735502 41 H 4.521911 3.892938 2.721754 3.781077 3.655998 42 H 5.435045 6.152904 5.413376 6.115618 6.037967 43 H 4.440112 5.042625 4.676277 5.094727 5.453757 44 H 2.641370 1.086391 2.182793 2.664380 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180249 4.173878 2.771179 2.157545 1.088315 47 H 6.752939 4.686626 3.498717 2.163836 1.088399 48 H 5.817124 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714052 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723863 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539385 7.366118 28 C 6.072042 8.467767 7.876914 11.882614 8.742273 29 C 6.522587 8.911169 8.508718 12.903272 9.519755 30 C 5.828407 8.133709 7.910527 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056286 8.494522 7.725636 10.095562 8.029965 33 H 5.475626 7.186638 7.019933 11.443287 8.012795 34 H 2.475533 4.219780 3.209175 7.091237 3.807388 35 H 2.117476 4.259313 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851586 5.051154 4.634887 2.667019 3.396711 39 H 6.157446 5.875625 4.619386 2.667692 3.397125 40 H 3.755725 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104828 6.271760 9.807062 6.924391 42 H 7.579834 9.970932 9.580762 13.925783 10.588272 43 H 6.473449 8.682426 8.600892 13.557674 9.809162 44 H 3.045360 4.662990 4.600177 9.537662 5.744826 45 H 2.630124 3.928252 3.453824 7.855834 4.313790 46 H 2.745228 4.783689 4.141564 8.473386 5.015249 47 H 2.699283 4.526995 4.395812 9.380749 5.560393 48 H 3.427759 5.713914 5.375404 10.150886 6.475466 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678353 27 C 8.708357 9.621411 9.373721 8.144680 7.051945 28 C 10.085305 11.002962 10.737488 9.490131 8.418094 29 C 10.820792 11.835272 11.697764 10.510044 9.360669 30 C 10.278918 11.387226 11.410095 10.320381 9.088978 31 C 8.922699 10.050318 10.128456 9.088309 7.828907 32 H 8.952207 9.515749 9.234399 8.341169 7.701044 33 H 8.978916 10.029557 10.217123 9.383586 8.255780 34 H 5.152273 6.030237 5.847310 4.707370 3.523088 35 H 6.801947 8.063851 8.378088 7.511905 6.140011 36 H 2.910540 4.235528 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289040 9.090348 8.710383 7.424916 6.429676 42 H 11.895427 12.901269 12.738039 11.530912 10.401182 43 H 10.988959 12.147507 12.255270 11.215594 9.954340 44 H 6.706746 7.877198 8.208333 7.448674 6.200780 45 H 5.307369 6.353986 6.568879 5.799361 4.633434 46 H 6.364371 7.339669 7.212919 6.060905 4.841229 47 H 6.750104 7.894859 8.043431 7.082313 5.781826 48 H 7.781502 8.868930 8.852987 7.736373 6.466812 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146339 5.145798 5.725034 6.274618 6.269671 33 H 3.384853 4.294090 4.722431 4.435534 3.549211 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235101 8.257749 9.529642 9.937894 9.111980 37 H 8.324841 9.154285 10.513497 11.134179 10.470006 38 H 10.034901 10.648231 12.030658 12.830838 12.334618 39 H 8.106718 8.179946 9.477242 10.591410 10.541752 40 H 5.850885 6.104221 7.452405 8.450280 8.274832 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443952 4.433380 5.669102 6.124916 5.452022 46 H 3.360023 3.612573 4.717618 5.485747 5.324488 47 H 3.996334 4.612019 5.523573 5.913413 5.448341 48 H 2.664201 3.039441 3.796028 4.215354 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728709 0.000000 33 H 2.925718 4.152312 0.000000 34 H 4.416534 5.378304 5.239269 0.000000 35 H 2.802891 7.007233 4.400772 3.492134 0.000000 36 H 7.762256 9.341206 8.022053 5.255959 5.199290 37 H 9.095789 9.397678 9.049951 5.699031 6.827649 38 H 10.983218 10.334289 10.833363 7.059782 8.936282 39 H 9.382277 8.349231 9.756923 4.968008 8.038922 40 H 7.071501 7.170672 7.728507 2.697852 5.585443 41 H 3.358204 5.068141 4.992445 3.153528 4.414106 42 H 3.376697 6.959450 5.209169 6.904070 5.946093 43 H 2.129267 6.949326 3.779345 6.532674 4.528912 44 H 2.970168 5.152674 2.544655 3.532853 2.452074 45 H 4.131225 4.678894 3.707841 2.392753 3.254891 46 H 4.353080 7.437931 6.386806 2.556861 3.053972 47 H 4.501044 8.581254 6.690956 3.842505 2.509438 48 H 3.199730 7.599705 5.770407 3.655827 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845902 10.140891 7.356132 5.430043 42 H 10.993074 12.212237 13.901594 11.573618 9.471831 43 H 9.607856 11.095344 13.061154 11.490801 9.186472 44 H 5.523347 6.715920 8.683760 7.987675 5.781699 45 H 4.825257 5.497345 7.203562 6.322940 4.276809 46 H 5.801266 6.804497 8.360318 6.285750 3.968449 47 H 5.430095 6.938906 8.819481 7.495955 5.128537 48 H 6.718452 8.073491 9.858038 7.989908 5.623944 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713563 0.000000 45 H 4.477669 7.181806 6.118636 1.767398 0.000000 46 H 3.373223 6.437557 6.188002 4.651096 4.329901 47 H 4.721969 6.817014 6.074861 4.767972 4.905320 48 H 3.317005 5.104614 4.705766 4.427637 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769884472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371412453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000027 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 95. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004715 0.000001680 2 9 0.000002549 0.000003736 0.000001761 3 9 -0.000002208 -0.000001646 -0.000000810 4 8 -0.000000954 -0.000000925 -0.000000445 5 7 0.000003927 -0.000001319 0.000000461 6 7 0.000003851 -0.000003132 -0.000000599 7 7 0.000006136 -0.000002547 0.000000085 8 7 -0.000001127 0.000000893 0.000000206 9 7 -0.000003225 -0.000006730 -0.000002867 10 6 0.000005348 -0.000003910 -0.000000549 11 6 0.000005629 -0.000000535 0.000000547 12 6 0.000002663 0.000000738 0.000000616 13 6 0.000000468 0.000000562 0.000000411 14 6 -0.000000921 0.000002782 0.000000876 15 6 -0.000003318 0.000002898 0.000000357 16 6 -0.000001053 0.000002784 0.000000763 17 6 -0.000000204 0.000003272 0.000001214 18 6 -0.000001103 0.000001303 0.000000261 19 6 -0.000003288 -0.000005183 -0.000002471 20 6 -0.000001534 -0.000000363 -0.000000429 21 6 -0.000000886 -0.000000308 -0.000000199 22 6 -0.000001397 -0.000001894 -0.000000839 23 6 -0.000002369 -0.000003700 -0.000001702 24 6 -0.000003100 -0.000003756 -0.000001823 25 6 -0.000002556 -0.000002149 -0.000001174 26 6 0.000000094 0.000000875 0.000000251 27 6 -0.000000955 -0.000000447 -0.000000321 28 6 -0.000000656 -0.000000389 -0.000000565 29 6 0.000000066 0.000001149 0.000000562 30 6 0.000001349 0.000002574 0.000001157 31 6 0.000001506 0.000002369 0.000001018 32 1 0.000005580 -0.000005643 -0.000001076 33 1 0.000005852 0.000000730 0.000001149 34 1 -0.000001120 -0.000001007 -0.000000519 35 1 -0.000000001 0.000004080 0.000001446 36 1 -0.000000095 0.000003889 0.000001368 37 1 -0.000000081 0.000001023 0.000000356 38 1 -0.000000942 -0.000001817 -0.000000838 39 1 -0.000003914 -0.000005127 -0.000002447 40 1 -0.000003073 -0.000002240 -0.000001272 41 1 -0.000001798 -0.000001758 -0.000000882 42 1 0.000000145 0.000001260 0.000000461 43 1 0.000002270 0.000003799 0.000001704 44 1 0.000003469 0.000001900 0.000001315 45 1 0.000002624 0.000000057 0.000000398 46 1 -0.000004196 0.000001582 -0.000000052 47 1 -0.000004132 0.000004408 0.000000868 48 1 -0.000003435 0.000003144 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006730 RMS 0.000002404 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 0.000000058 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.50D-11 DEPred=-1.83D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.49545868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42889 0.57111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 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0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 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2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 -0.00000 0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 0.00000 0.00001 -0.00000 0.00001 3.13317 D3 0.00537 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00001 0.00000 0.00001 1.23637 D6 -0.85903 -0.00000 0.00001 0.00000 0.00001 -0.85902 D7 -2.94173 0.00000 0.00001 0.00000 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 -0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 -0.00000 -0.00000 -0.00000 -0.00000 -3.07224 D13 0.08153 -0.00000 -0.00000 -0.00000 -0.00000 0.08153 D14 -1.35374 -0.00000 -0.00001 0.00000 -0.00001 -1.35375 D15 2.79100 -0.00000 -0.00001 0.00000 -0.00001 2.79099 D16 0.74364 -0.00000 -0.00001 0.00000 -0.00001 0.74363 D17 1.70189 -0.00000 -0.00001 0.00000 -0.00001 1.70188 D18 -0.43655 -0.00000 -0.00001 0.00000 -0.00001 -0.43657 D19 -2.48392 -0.00000 -0.00001 0.00000 -0.00001 -2.48393 D20 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 -0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 -0.00001 0.00000 -0.00000 -3.13887 D28 0.01048 -0.00000 -0.00000 -0.00000 -0.00000 0.01048 D29 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D30 1.24671 0.00000 -0.00000 0.00000 -0.00000 1.24670 D31 -2.92475 0.00000 -0.00000 0.00000 -0.00000 -2.92476 D32 -0.81384 -0.00000 -0.00001 0.00000 -0.00001 -0.81384 D33 -2.92812 0.00000 -0.00000 0.00000 -0.00000 -2.92812 D34 -0.81639 0.00000 -0.00000 0.00000 -0.00000 -0.81640 D35 1.29452 -0.00000 -0.00000 0.00000 -0.00000 1.29452 D36 -0.84438 0.00000 -0.00000 0.00000 -0.00000 -0.84438 D37 1.26735 0.00000 -0.00000 0.00000 -0.00000 1.26734 D38 -2.90492 -0.00000 -0.00000 0.00000 -0.00000 -2.90493 D39 -0.97872 -0.00000 -0.00000 -0.00000 -0.00000 -0.97872 D40 1.14627 -0.00000 -0.00000 -0.00000 -0.00000 1.14626 D41 -3.07389 -0.00000 -0.00000 -0.00000 -0.00000 -3.07389 D42 -3.08208 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-0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.229596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102051 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318831 9.176360 -0.076740 4 8 0 1.178285 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363786 11.070273 5.335501 7 7 0 2.163359 13.021390 4.213837 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574659 4.013474 12.030604 10 6 0 2.969196 12.138479 4.854029 11 6 0 0.981872 12.445088 4.312209 12 6 0 0.046743 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259691 7.087763 3.486263 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170222 7.374763 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207144 6.275955 10.079602 22 6 0 0.688112 5.664680 10.935349 23 6 0 1.889300 5.153231 10.433615 24 6 0 2.179056 5.260891 9.070844 25 6 0 1.273962 5.871892 8.223260 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220313 9.175152 1.993050 28 6 0 1.315265 9.632003 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959594 31 6 0 -0.701805 10.541718 2.258279 32 1 0 4.029102 12.288366 4.976011 33 1 0 0.044321 12.819364 3.936178 34 1 0 0.998555 7.859068 5.327146 35 1 0 -2.084889 8.972556 4.124024 36 1 0 -2.727217 7.231655 8.980907 37 1 0 -1.123466 6.681976 10.483719 38 1 0 0.467943 5.586115 11.989915 39 1 0 3.106865 4.864880 8.684391 40 1 0 1.491724 5.950128 7.168679 41 1 0 1.938775 8.470461 2.379788 42 1 0 0.529069 10.867678 -0.869145 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907779 10.831033 5.207138 45 1 0 0.197770 9.919856 6.242131 46 1 0 -0.407924 6.452240 3.720857 47 1 0 -2.174129 6.514484 3.626849 48 1 0 -1.195182 7.385559 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381519 3.407041 5.619115 3.011396 0.000000 6 N 6.198008 4.673030 5.734220 3.115622 1.348595 7 N 7.487636 4.506753 5.763461 4.814831 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522058 9 N 9.328763 12.570253 13.221962 9.008061 10.429957 10 C 7.361445 5.135428 5.788748 4.236681 2.076638 11 C 6.298632 3.293734 5.633375 4.137105 1.342893 12 C 3.966392 2.905167 5.892345 2.415087 1.442020 13 C 3.993402 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753253 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949934 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314806 7.979497 9.425323 20 C 3.975685 7.546535 9.492250 4.775287 6.240489 21 C 4.688787 8.629800 10.860211 6.111159 7.261951 22 C 6.060153 9.845221 11.672928 6.988362 8.196762 23 C 6.749431 10.108660 11.262221 6.771910 8.244797 24 C 6.283862 9.207835 9.951318 5.598036 7.363399 25 C 4.971695 7.898480 8.994512 4.464886 6.312562 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932189 30 C 6.831205 2.344210 3.602362 4.780324 4.372402 31 C 5.528751 1.356124 4.054720 3.668715 3.338868 32 H 8.279857 6.181714 6.175751 4.913411 3.114795 33 H 6.212972 2.659726 5.877788 4.676252 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130221 10.549191 6.050929 6.849780 37 H 4.411150 8.645028 11.383965 6.626860 7.504337 38 H 6.754000 10.702886 12.724771 8.014630 9.053487 39 H 7.106637 9.646534 9.796288 5.765428 7.683556 40 H 4.914380 7.286607 7.974257 3.589190 5.780605 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.892008 43 H 7.266500 2.557343 4.498978 5.744434 5.025222 44 H 3.697071 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890638 6.706699 2.570729 2.056936 46 H 4.224709 4.805285 5.410893 2.565153 5.211983 47 H 3.539168 4.577204 6.402253 3.902250 5.932043 48 H 4.648319 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802502 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857510 0.000000 11 C 2.201574 1.318223 5.760060 11.721275 2.082555 12 C 2.439447 3.586973 3.289163 9.912103 3.467110 13 C 3.200926 4.418588 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287272 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186788 17 C 6.457476 8.095978 2.300788 7.744513 7.710894 18 C 5.734999 7.614983 1.376318 6.843998 7.039715 19 C 8.877289 11.092829 6.465356 1.159306 9.986803 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218148 9.248101 3.729225 4.819468 8.471420 22 C 7.961571 10.073542 4.867495 3.501175 9.170380 23 C 7.824787 10.033378 5.070903 2.586476 9.005090 24 C 6.909112 9.155114 4.228731 3.501991 8.105990 25 C 6.045662 8.245108 2.849338 4.821079 7.314072 26 C 3.629065 4.166224 4.411393 11.314360 4.264331 27 C 4.008864 4.540350 5.169765 11.529890 4.474941 28 C 4.973203 4.961102 6.512329 12.854692 5.132519 29 C 5.561722 5.071184 7.179929 13.913672 5.583689 30 C 5.291032 4.729131 6.659035 13.743795 5.410221 31 C 4.375673 4.264052 5.336795 12.506177 4.771143 32 H 2.094341 2.144582 6.878295 10.883366 1.077380 33 H 3.224491 2.146679 6.089709 12.471036 3.140215 34 H 3.489378 5.407937 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344541 8.953419 3.340411 7.705257 8.576547 37 H 7.610665 9.502779 4.075150 5.620154 8.844022 38 H 8.829011 10.891516 5.825491 3.482319 10.005529 39 H 7.090425 9.349048 4.862102 3.484375 8.221670 40 H 5.507896 7.693174 2.492084 5.632723 6.770245 41 H 3.959279 4.911734 4.922411 10.755422 4.542905 42 H 6.473397 5.757264 8.248441 14.921772 6.350108 43 H 6.046230 5.200227 7.413644 14.632962 6.069648 44 H 3.282811 3.900794 3.764366 10.636309 4.106706 45 H 2.614777 4.194881 2.694343 8.932813 3.811813 46 H 5.622782 7.071651 2.925241 9.532075 6.709868 47 H 6.653373 7.842077 3.442714 10.484594 7.719396 48 H 5.883874 6.795911 4.133242 11.228437 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644138 4.772848 3.903954 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730712 8.837629 8.883709 8.882137 9.192031 20 C 7.543899 5.242758 5.251221 4.913001 5.438435 21 C 8.528470 6.307842 6.508917 6.130994 6.725996 22 C 9.482943 7.379767 7.568374 7.321352 7.829942 23 C 9.563797 7.549676 7.587103 7.508782 7.869197 24 C 8.700032 6.689608 6.544526 6.558748 6.808082 25 C 7.654315 5.489395 5.290301 5.200560 5.507892 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015947 3.635034 2.525562 3.555352 3.568935 28 C 4.597016 4.770495 3.793368 4.696418 4.573077 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636838 7.565511 33 H 1.077258 2.824838 3.698124 4.708384 5.895263 34 H 4.697015 2.633767 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920478 5.584596 5.822676 4.937015 5.689064 37 H 8.702497 6.485002 6.814041 6.306309 7.010536 38 H 10.308094 8.251580 8.534819 8.253749 8.806348 39 H 9.005061 7.135483 6.874221 7.026174 7.143427 40 H 7.113640 4.984567 4.556727 4.566846 4.735471 41 H 4.521899 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903269 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429125 7.715332 32 H 7.056281 8.494490 7.725623 10.095582 8.029961 33 H 5.475625 7.186632 7.019940 11.443323 8.012812 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682422 8.600893 13.557681 9.809165 44 H 3.045361 4.662980 4.600183 9.537691 5.744841 45 H 2.630120 3.928231 3.453824 7.855864 4.313804 46 H 2.745225 4.783691 4.141553 8.473354 5.015230 47 H 2.699288 4.527013 4.395815 9.380730 5.560388 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889282 6.678358 27 C 8.708347 9.621401 9.373715 8.144679 7.051944 28 C 10.085295 11.002952 10.737481 9.490128 8.418092 29 C 10.820786 11.835266 11.697761 10.510044 9.360670 30 C 10.278915 11.387225 11.410097 10.320387 9.088984 31 C 8.922697 10.050318 10.128461 9.088318 7.828915 32 H 8.952180 9.515731 9.234412 8.341208 7.701076 33 H 8.978926 10.029574 10.217154 9.383625 8.255813 34 H 5.152262 6.030228 5.847308 4.707376 3.523094 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090334 8.710372 7.424911 6.429673 42 H 11.895420 12.901262 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255276 11.215603 9.954347 44 H 6.706753 7.877212 8.208359 7.448709 6.200811 45 H 5.307368 6.353995 6.568906 5.799402 4.633473 46 H 6.364356 7.339648 7.212890 6.060870 4.841196 47 H 6.750107 7.894856 8.043415 7.082287 5.781803 48 H 7.781495 8.868918 8.852965 7.736345 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725063 6.274650 6.269698 33 H 3.384833 4.294065 4.722404 4.435510 3.549191 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324831 9.154272 10.513485 11.134170 10.470000 38 H 10.034894 10.648219 12.030646 12.830830 12.334616 39 H 8.106728 8.179949 9.477242 10.591414 10.541761 40 H 5.850897 6.104227 7.452407 8.450284 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728728 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762251 9.341165 8.022045 5.255948 5.199292 37 H 9.095783 9.397629 9.049948 5.699015 6.827651 38 H 10.983216 10.334258 10.833375 7.059770 8.936284 39 H 9.382290 8.349296 9.756973 4.968020 8.038922 40 H 7.071513 7.170728 7.728547 2.697872 5.585442 41 H 3.358203 5.068160 4.992421 3.153526 4.414106 42 H 3.376697 6.959485 5.209145 6.904069 5.946091 43 H 2.129267 6.949354 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353082 7.437942 6.386796 2.556856 3.053972 47 H 4.501037 8.581260 6.690944 3.842504 2.509436 48 H 3.199725 7.599711 5.770388 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845886 10.140874 7.356130 5.430047 42 H 10.993070 12.212228 13.901585 11.573619 9.471833 43 H 9.607851 11.095340 13.061154 11.490813 9.186481 44 H 5.523333 6.715915 8.683769 7.987718 5.781738 45 H 4.825232 5.497327 7.203563 6.322993 4.276862 46 H 5.801269 6.804490 8.360301 6.285708 3.968407 47 H 5.430117 6.938920 8.819483 7.495920 5.128502 48 H 6.718463 8.073491 9.858028 7.989873 5.623912 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188004 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316998 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769409449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370937410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3172 2641. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004709 0.000001691 2 9 0.000002560 0.000003766 0.000001743 3 9 -0.000002046 -0.000001719 -0.000000951 4 8 -0.000000868 -0.000001058 -0.000000515 5 7 0.000004056 -0.000001036 0.000000283 6 7 0.000003854 -0.000003132 -0.000000534 7 7 0.000006313 -0.000002532 0.000000115 8 7 -0.000001266 0.000001038 0.000000110 9 7 -0.000003387 -0.000006641 -0.000002926 10 6 0.000005291 -0.000003935 -0.000000570 11 6 0.000005461 -0.000000746 0.000000625 12 6 0.000002690 0.000000517 0.000000602 13 6 0.000000255 0.000000690 0.000000272 14 6 -0.000000909 0.000002756 0.000000851 15 6 -0.000003337 0.000002979 0.000000538 16 6 -0.000000796 0.000002646 0.000000807 17 6 -0.000000389 0.000003256 0.000001100 18 6 -0.000001030 0.000001296 0.000000324 19 6 -0.000002940 -0.000005343 -0.000002331 20 6 -0.000001517 -0.000000402 -0.000000349 21 6 -0.000000950 -0.000000300 -0.000000259 22 6 -0.000001439 -0.000001896 -0.000000906 23 6 -0.000002470 -0.000003648 -0.000001718 24 6 -0.000003061 -0.000003756 -0.000001833 25 6 -0.000002578 -0.000002144 -0.000001183 26 6 0.000000273 0.000000874 0.000000342 27 6 -0.000000925 -0.000000519 -0.000000310 28 6 -0.000000902 -0.000000373 -0.000000241 29 6 0.000000179 0.000001199 0.000000433 30 6 0.000001335 0.000002595 0.000001152 31 6 0.000001353 0.000002403 0.000001083 32 1 0.000005585 -0.000005626 -0.000001121 33 1 0.000005828 0.000000836 0.000001228 34 1 -0.000001106 -0.000001004 -0.000000530 35 1 -0.000000034 0.000004085 0.000001454 36 1 -0.000000055 0.000003887 0.000001382 37 1 -0.000000075 0.000001015 0.000000350 38 1 -0.000000950 -0.000001829 -0.000000789 39 1 -0.000003899 -0.000005101 -0.000002440 40 1 -0.000003052 -0.000002216 -0.000001284 41 1 -0.000001798 -0.000001728 -0.000000909 42 1 0.000000140 0.000001267 0.000000459 43 1 0.000002267 0.000003800 0.000001715 44 1 0.000003434 0.000002000 0.000001259 45 1 0.000002603 0.000000016 0.000000427 46 1 -0.000004179 0.000001579 -0.000000102 47 1 -0.000004137 0.000004353 0.000000892 48 1 -0.000003442 0.000003123 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006641 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.87D-11 DEPred=-2.23D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.41512835D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 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0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.271993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102026 6.705059 2 9 0 -1.702559 11.028482 3.033288 3 9 0 2.318817 9.176360 -0.076749 4 8 0 1.178281 8.316384 4.488221 5 7 0 1.080224 11.285383 4.982136 6 7 0 2.363803 11.070249 5.335479 7 7 0 2.163371 13.021380 4.213840 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574666 4.013511 12.030622 10 6 0 2.969212 12.138457 4.854009 11 6 0 0.981882 12.445083 4.312222 12 6 0 0.046755 10.313266 5.239724 13 6 0 0.063704 9.133608 4.237818 14 6 0 -1.257058 8.317693 4.394702 15 6 0 -1.259704 7.087767 3.486257 16 6 0 -1.426516 7.894088 5.823186 17 6 0 -2.170233 7.374739 8.071359 18 6 0 -0.876684 7.028113 7.795297 19 6 0 2.819465 4.524391 11.314618 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207160 6.275935 10.079599 22 6 0 0.688099 5.664671 10.935349 23 6 0 1.889302 5.153249 10.433624 24 6 0 2.179071 5.260928 9.070857 25 6 0 1.273974 5.871920 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220307 9.175149 1.993044 28 6 0 1.315257 9.632006 0.691713 29 6 0 0.419266 10.535686 0.152280 30 6 0 -0.609690 11.000321 0.959603 31 6 0 -0.701802 10.541725 2.258286 32 1 0 4.029121 12.288337 4.975977 33 1 0 0.044328 12.819371 3.936211 34 1 0 0.998554 7.859057 5.327138 35 1 0 -2.084890 8.972563 4.124028 36 1 0 -2.727231 7.231621 8.980894 37 1 0 -1.123494 6.681934 10.483709 38 1 0 0.467919 5.586091 11.989912 39 1 0 3.106892 4.864940 8.684410 40 1 0 1.491747 5.950170 7.168691 41 1 0 1.938765 8.470451 2.379777 42 1 0 0.529064 10.867695 -0.869140 43 1 0 -1.335768 11.712399 0.596543 44 1 0 -0.907766 10.831027 5.207148 45 1 0 0.197786 9.919842 6.242131 46 1 0 -0.407939 6.452241 3.720843 47 1 0 -2.174143 6.514490 3.626847 48 1 0 -1.195201 7.385567 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846123 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381541 3.407035 5.619111 3.011399 0.000000 6 N 6.198035 4.673021 5.734200 3.115619 1.348595 7 N 7.487658 4.506745 5.763462 4.814838 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570241 13.221975 9.008063 10.429934 10 C 7.361470 5.135417 5.788731 4.236682 2.076638 11 C 6.298650 3.293729 5.633384 4.137113 1.342893 12 C 3.966412 2.905166 5.892344 2.415088 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493484 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753240 3.991308 5.464710 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241051 9.475710 4.993809 5.949951 18 C 2.538531 6.273895 8.763293 4.101131 5.465136 19 C 8.172122 11.460032 12.314817 7.979499 9.425301 20 C 3.975686 7.546529 9.492257 4.775290 6.240483 21 C 4.688786 8.629798 10.860222 6.111169 7.261959 22 C 6.060152 9.845217 11.672940 6.988371 8.196763 23 C 6.749431 10.108650 11.262231 6.771912 8.244780 24 C 6.283863 9.207821 9.951324 5.598031 7.363367 25 C 4.971697 7.898467 8.994516 4.464879 6.312533 26 C 5.203105 2.364142 3.615168 2.348882 2.871528 27 C 6.352067 3.613875 2.343240 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932182 30 C 6.831210 2.344210 3.602363 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338863 32 H 8.279885 6.181701 6.175725 4.913411 3.114795 33 H 6.212986 2.659730 5.877812 4.676265 2.126067 34 H 4.143990 4.754263 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012909 36 H 2.442867 7.130226 10.549195 6.050937 6.849800 37 H 4.411148 8.645032 11.383978 6.626875 7.504361 38 H 6.753998 10.702883 12.724786 8.014642 9.053495 39 H 7.106639 9.646516 9.796292 5.765415 7.683509 40 H 4.914383 7.286591 7.974256 3.589172 5.780561 41 H 6.502122 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892001 43 H 7.266505 2.557343 4.498979 5.744433 5.025215 44 H 3.697091 2.323005 6.408458 3.345426 2.051627 45 H 3.623249 3.890639 6.706697 2.570729 2.056937 46 H 4.224699 4.805285 5.410891 2.565150 5.211982 47 H 3.539146 4.577208 6.402256 3.902248 5.932043 48 H 4.648306 3.725419 4.679277 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685967 0.000000 9 N 9.802484 12.009810 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857490 0.000000 11 C 2.201574 1.318223 5.760052 11.721248 2.082555 12 C 2.439448 3.586974 3.289153 9.912082 3.467110 13 C 3.200921 4.418591 2.955135 9.963436 4.225019 14 C 4.644595 5.818652 2.463628 10.008937 5.715817 15 C 5.692942 6.888728 3.133431 10.287291 6.727848 16 C 4.969143 6.462693 1.301349 8.865831 6.186793 17 C 6.457501 8.095995 2.300788 7.744513 7.710917 18 C 5.735009 7.614986 1.376318 6.843999 7.039723 19 C 8.877274 11.092805 6.465357 1.159305 9.986786 20 C 6.213903 8.285740 2.455675 5.377983 7.509305 21 C 7.218169 9.248111 3.729226 4.819467 8.471439 22 C 7.961584 10.073544 4.867496 3.501174 9.170392 23 C 7.824776 10.033360 5.070904 2.586476 9.005078 24 C 6.909080 9.155079 4.228732 3.501992 8.105957 25 C 6.045634 8.245079 2.849339 4.821079 7.314044 26 C 3.629052 4.166223 4.411392 11.314358 4.264321 27 C 4.008848 4.540352 5.169766 11.529896 4.474929 28 C 4.973183 4.961101 6.512330 12.854698 5.132501 29 C 5.561702 5.071178 7.179930 13.913674 5.583669 30 C 5.291014 4.729122 6.659034 13.743791 5.410203 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878293 10.883349 1.077380 33 H 3.224491 2.146678 6.089699 12.471004 3.140215 34 H 3.489374 5.407939 1.967712 8.146243 4.735041 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344572 8.953440 3.340411 7.705256 8.576577 37 H 7.610705 9.502805 4.075151 5.620154 8.844061 38 H 8.829034 10.891528 5.825492 3.482318 10.005552 39 H 7.090373 9.348997 4.862102 3.484376 8.221617 40 H 5.507846 7.693129 2.492084 5.632723 6.770196 41 H 3.959265 4.911739 4.922414 10.755432 4.542897 42 H 6.473375 5.757256 8.248442 14.921776 6.350086 43 H 6.046213 5.200214 7.413642 14.632956 6.069629 44 H 3.282812 3.900793 3.764353 10.636283 4.106706 45 H 2.614782 4.194881 2.694331 8.932787 3.811816 46 H 5.622775 7.071652 2.925254 9.532102 6.709864 47 H 6.653369 7.842079 3.442721 10.484614 7.719393 48 H 5.883868 6.795913 4.133250 11.228459 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055164 4.644151 4.772854 3.903954 4.683437 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730686 8.837609 8.883704 8.882140 9.192049 20 C 7.543890 5.242749 5.251220 4.913002 5.438444 21 C 8.528472 6.307844 6.508922 6.130995 6.726000 22 C 9.482938 7.379763 7.568376 7.321354 7.829950 23 C 9.563776 7.549659 7.587099 7.508785 7.869212 24 C 8.699998 6.689580 6.544517 6.558751 6.808103 25 C 7.654286 5.489368 5.290292 5.200563 5.507912 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015956 3.635033 2.525562 3.555352 3.568935 28 C 4.597024 4.770494 3.793368 4.696419 4.573079 29 C 4.611665 5.105911 4.334036 5.072248 5.081583 30 C 3.982523 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565505 33 H 1.077258 2.824838 3.698133 4.708389 5.895272 34 H 4.697017 2.633763 1.919647 2.483459 3.013878 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920493 5.584611 5.822683 4.937014 5.689056 37 H 8.702514 6.485016 6.814052 6.306311 7.010534 38 H 10.308097 8.251582 8.534825 8.253751 8.806353 39 H 9.005014 7.135445 6.874206 7.026177 7.143453 40 H 7.113599 4.984529 4.556710 4.566849 4.735497 41 H 4.521910 3.892938 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115618 6.037966 43 H 4.440112 5.042625 4.676277 5.094726 5.453756 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173879 2.771180 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817122 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828745 7.189099 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780701 6.560072 11.429120 7.715330 32 H 7.056286 8.494518 7.725636 10.095568 8.029967 33 H 5.475625 7.186637 7.019934 11.443294 8.012798 34 H 2.475532 4.219778 3.209174 7.091237 3.807386 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271758 9.807060 6.924389 42 H 7.579833 9.970931 9.580761 13.925782 10.588271 43 H 6.473448 8.682425 8.600892 13.557675 9.809163 44 H 3.045360 4.662988 4.600178 9.537667 5.744828 45 H 2.630124 3.928249 3.453824 7.855839 4.313793 46 H 2.745227 4.783688 4.141561 8.473379 5.015245 47 H 2.699285 4.527000 4.395814 9.380748 5.560395 48 H 3.427759 5.713916 5.375403 10.150881 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708356 9.621410 9.373720 8.144679 7.051943 28 C 10.085304 11.002961 10.737486 9.490129 8.418092 29 C 10.820792 11.835271 11.697763 10.510043 9.360668 30 C 10.278918 11.387226 11.410095 10.320381 9.088978 31 C 8.922699 10.050319 10.128457 9.088310 7.828908 32 H 8.952207 9.515750 9.234404 8.341176 7.701049 33 H 8.978920 10.029562 10.217129 9.383591 8.255784 34 H 5.152272 6.030236 5.847309 4.707370 3.523087 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910540 4.235529 5.267108 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289038 9.090346 8.710381 7.424914 6.429674 42 H 11.895426 12.901268 12.738038 11.530911 10.401181 43 H 10.988959 12.147508 12.255271 11.215595 9.954340 44 H 6.706749 7.877202 8.208337 7.448679 6.200784 45 H 5.307371 6.353989 6.568884 5.799367 4.633439 46 H 6.364367 7.339663 7.212913 6.060898 4.841223 47 H 6.750106 7.894860 8.043430 7.082311 5.781825 48 H 7.781500 8.868927 8.852983 7.736367 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145801 5.725039 6.274623 6.269674 33 H 3.384850 4.294086 4.722427 4.435530 3.549207 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037524 36 H 7.235099 8.257748 9.529641 9.937893 9.111979 37 H 8.324840 9.154284 10.513497 11.134179 10.470007 38 H 10.034901 10.648230 12.030657 12.830837 12.334619 39 H 8.106718 8.179945 9.477240 10.591409 10.541752 40 H 5.850885 6.104220 7.452403 8.450278 8.274832 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360025 3.612576 4.717620 5.485749 5.324489 47 H 3.996332 4.612018 5.523570 5.913409 5.448337 48 H 2.664198 3.039437 3.796024 4.215351 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378306 5.239269 0.000000 35 H 2.802891 7.007233 4.400770 3.492133 0.000000 36 H 7.762255 9.341201 8.022051 5.255956 5.199291 37 H 9.095790 9.397676 9.049954 5.699029 6.827650 38 H 10.983219 10.334290 10.833368 7.059781 8.936283 39 H 9.382277 8.349240 9.756930 4.968008 8.038922 40 H 7.071501 7.170678 7.728511 2.697853 5.585443 41 H 3.358203 5.068145 4.992442 3.153528 4.414105 42 H 3.376697 6.959455 5.209165 6.904070 5.946092 43 H 2.129267 6.949329 3.779342 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678894 3.707841 2.392755 3.254890 46 H 4.353081 7.437935 6.386805 2.556861 3.053972 47 H 4.501041 8.581256 6.690952 3.842506 2.509437 48 H 3.199728 7.599704 5.770402 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845900 10.140889 7.356130 5.430041 42 H 10.993073 12.212237 13.901593 11.573616 9.471829 43 H 9.607855 11.095345 13.061156 11.490802 9.186471 44 H 5.523344 6.715922 8.683763 7.987680 5.781702 45 H 4.825254 5.497346 7.203565 6.322947 4.276815 46 H 5.801265 6.804494 8.360313 6.285742 3.968443 47 H 5.430101 6.938909 8.819482 7.495952 5.128535 48 H 6.718455 8.073491 9.858035 7.989901 5.623938 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373226 6.437559 6.188003 4.651096 4.329902 47 H 4.721968 6.817010 6.074856 4.767971 4.905321 48 H 3.317002 5.104611 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769947521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371475491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000011 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1715. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3381 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1715. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004726 0.000001674 2 9 0.000002573 0.000003738 0.000001731 3 9 -0.000002094 -0.000001695 -0.000000899 4 8 -0.000000908 -0.000001005 -0.000000461 5 7 0.000003868 -0.000001127 0.000000322 6 7 0.000003873 -0.000003172 -0.000000494 7 7 0.000006159 -0.000002570 0.000000081 8 7 -0.000001210 0.000000927 0.000000173 9 7 -0.000003325 -0.000006685 -0.000002920 10 6 0.000005373 -0.000003853 -0.000000568 11 6 0.000005576 -0.000000680 0.000000577 12 6 0.000002677 0.000000610 0.000000609 13 6 0.000000368 0.000000703 0.000000315 14 6 -0.000000911 0.000002769 0.000000872 15 6 -0.000003334 0.000002931 0.000000432 16 6 -0.000000963 0.000002738 0.000000761 17 6 -0.000000220 0.000003263 0.000001163 18 6 -0.000001083 0.000001283 0.000000358 19 6 -0.000002951 -0.000005364 -0.000002250 20 6 -0.000001538 -0.000000361 -0.000000440 21 6 -0.000000891 -0.000000295 -0.000000259 22 6 -0.000001508 -0.000001845 -0.000000828 23 6 -0.000002526 -0.000003624 -0.000001727 24 6 -0.000003073 -0.000003752 -0.000001973 25 6 -0.000002629 -0.000002126 -0.000001187 26 6 0.000000089 0.000000945 0.000000278 27 6 -0.000000985 -0.000000470 -0.000000244 28 6 -0.000000792 -0.000000346 -0.000000459 29 6 0.000000099 0.000001189 0.000000497 30 6 0.000001326 0.000002553 0.000001241 31 6 0.000001529 0.000002312 0.000001034 32 1 0.000005587 -0.000005637 -0.000001084 33 1 0.000005883 0.000000769 0.000001194 34 1 -0.000001108 -0.000001002 -0.000000537 35 1 -0.000000010 0.000004063 0.000001457 36 1 -0.000000071 0.000003892 0.000001372 37 1 -0.000000072 0.000001036 0.000000360 38 1 -0.000000927 -0.000001818 -0.000000810 39 1 -0.000003880 -0.000005149 -0.000002443 40 1 -0.000003062 -0.000002246 -0.000001267 41 1 -0.000001770 -0.000001755 -0.000000891 42 1 0.000000146 0.000001256 0.000000463 43 1 0.000002266 0.000003797 0.000001697 44 1 0.000003485 0.000001939 0.000001298 45 1 0.000002617 0.000000045 0.000000396 46 1 -0.000004191 0.000001582 -0.000000078 47 1 -0.000004128 0.000004385 0.000000880 48 1 -0.000003436 0.000003126 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000051 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.14D-11 DEPred=-4.27D-12 R=-7.34D+00 Trust test=-7.34D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.13139265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 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-3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.999069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902048 8.102106 6.705091 2 9 0 -1.702582 11.028451 3.033250 3 9 0 2.318858 9.176358 -0.076721 4 8 0 1.178293 8.316429 4.488253 5 7 0 1.080184 11.285421 4.982139 6 7 0 2.363751 11.070322 5.335544 7 7 0 2.163331 13.021413 4.213833 8 7 0 -0.479513 7.325986 6.511639 9 7 0 3.574647 4.013397 12.030567 10 6 0 2.969161 12.138526 4.854068 11 6 0 0.981850 12.445098 4.312182 12 6 0 0.046720 10.313296 5.239717 13 6 0 0.063704 9.133627 4.237825 14 6 0 -1.257047 8.317690 4.394705 15 6 0 -1.259662 7.087755 3.486274 16 6 0 -1.426508 7.894102 5.823193 17 6 0 -2.170200 7.374816 8.071390 18 6 0 -0.876669 7.028140 7.795308 19 6 0 2.819449 4.524302 11.314577 20 6 0 0.069482 6.386038 8.712874 21 6 0 -0.207112 6.275993 10.079610 22 6 0 0.688139 5.664699 10.935348 23 6 0 1.889295 5.153192 10.433596 24 6 0 2.179025 5.260814 9.070817 25 6 0 1.273936 5.871836 8.223242 26 6 0 0.190973 9.630619 2.810353 27 6 0 1.220328 9.175158 1.993062 28 6 0 1.315282 9.631996 0.691725 29 6 0 0.419278 10.535649 0.152269 30 6 0 -0.609695 11.000277 0.959576 31 6 0 -0.701809 10.541701 2.258265 32 1 0 4.029062 12.288430 4.976078 33 1 0 0.044305 12.819352 3.936115 34 1 0 0.998557 7.859090 5.327162 35 1 0 -2.084887 8.972544 4.124015 36 1 0 -2.727187 7.231727 8.980935 37 1 0 -1.123408 6.682059 10.483740 38 1 0 0.467991 5.586163 11.989921 39 1 0 3.106809 4.864759 8.684350 40 1 0 1.491676 5.950044 7.168654 41 1 0 1.938795 8.470479 2.379812 42 1 0 0.529078 10.867644 -0.869156 43 1 0 -1.335783 11.712336 0.596498 44 1 0 -0.907807 10.831043 5.207119 45 1 0 0.197739 9.919885 6.242131 46 1 0 -0.407897 6.452237 3.720888 47 1 0 -2.174100 6.514472 3.626850 48 1 0 -1.195138 7.385543 2.441274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846095 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648601 4.215631 4.783237 0.000000 5 N 5.381471 3.407050 5.619122 3.011389 0.000000 6 N 6.197951 4.673048 5.734260 3.115628 1.348594 7 N 7.487590 4.506768 5.763462 4.814819 2.185673 8 N 2.551168 5.225260 7.393325 2.797032 4.522074 9 N 9.328763 12.570277 13.221937 9.008057 10.430006 10 C 7.361391 5.135448 5.788784 4.236680 2.076638 11 C 6.298591 3.293741 5.633359 4.137088 1.342893 12 C 3.966348 2.905168 5.892347 2.415085 1.442020 13 C 3.993384 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789478 2.437137 3.822977 15 C 3.753281 3.991303 5.464706 2.908132 5.033180 16 C 1.731539 4.205253 7.104994 2.957265 4.300224 17 C 1.712111 6.241039 9.475701 4.993787 5.949899 18 C 2.538530 6.273900 8.763280 4.101118 5.465129 19 C 8.172122 11.460066 12.314784 7.979493 9.425367 20 C 3.975685 7.546545 9.492237 4.775279 6.240501 21 C 4.688790 8.629802 10.860189 6.111137 7.261936 22 C 6.060154 9.845230 11.672903 6.988344 8.196762 23 C 6.749431 10.108679 11.262201 6.771905 8.244834 24 C 6.283860 9.207862 9.951306 5.598047 7.363465 25 C 4.971692 7.898503 8.994504 4.464898 6.312621 26 C 5.203087 2.364142 3.615169 2.348882 2.871537 27 C 6.352058 3.613875 2.343240 2.639160 3.661617 28 C 7.502467 4.066981 1.343607 4.020337 4.603993 29 C 7.739045 3.611813 2.347022 4.929686 4.932201 30 C 6.831195 2.344210 3.602362 4.780325 4.372415 31 C 5.528737 1.356124 4.054720 3.668715 3.338879 32 H 8.279799 6.181737 6.175805 4.913415 3.114795 33 H 6.212941 2.659718 5.877742 4.676227 2.126066 34 H 4.143967 4.754265 5.716673 0.972231 3.444627 35 H 2.843830 2.358534 6.089392 3.348358 4.012911 36 H 2.442868 7.130210 10.549185 6.050913 6.849735 37 H 4.411154 8.645020 11.383939 6.626828 7.504290 38 H 6.754003 10.702890 12.724742 8.014605 9.053470 39 H 7.106634 9.646569 9.796281 5.765451 7.683650 40 H 4.914374 7.286637 7.974259 3.589225 5.780695 41 H 6.502115 4.497758 2.584041 2.246690 3.928514 42 H 8.762992 4.498325 2.586835 5.969255 5.892021 43 H 7.266488 2.557342 4.498978 5.744434 5.025237 44 H 3.697028 2.323003 6.408457 3.345425 2.051629 45 H 3.623166 3.890638 6.706704 2.570729 2.056934 46 H 4.224727 4.805288 5.410903 2.565163 5.211987 47 H 3.539216 4.577193 6.402246 3.902256 5.932042 48 H 4.648347 3.725415 4.679261 3.269533 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846380 6.685987 0.000000 9 N 9.802540 12.009891 7.607104 0.000000 10 C 1.318864 1.356005 6.148288 10.857554 0.000000 11 C 2.201574 1.318222 5.760078 11.721333 2.082555 12 C 2.439447 3.586973 3.289184 9.912146 3.467110 13 C 3.200936 4.418585 2.955144 9.963448 4.225028 14 C 4.644603 5.818652 2.463624 10.008926 5.715823 15 C 5.692958 6.888725 3.133404 10.287233 6.727860 16 C 4.969129 6.462685 1.301350 8.865828 6.186780 17 C 6.457424 8.095942 2.300788 7.744513 7.710845 18 C 5.734980 7.614977 1.376318 6.843998 7.039698 19 C 8.877323 11.092878 6.465354 1.159306 9.986841 20 C 6.213899 8.285757 2.455674 5.377982 7.509304 21 C 7.218108 9.248082 3.729223 4.819468 8.471381 22 C 7.961547 10.073539 4.867493 3.501176 9.170358 23 C 7.824811 10.033417 5.070901 2.586476 9.005118 24 C 6.909180 9.155185 4.228729 3.501990 8.106060 25 C 6.045721 8.245169 2.849337 4.821078 7.314132 26 C 3.629091 4.166226 4.411395 11.314362 4.264352 27 C 4.008897 4.540348 5.169762 11.529879 4.474967 28 C 4.973242 4.961107 6.512325 12.854678 5.132554 29 C 5.561762 5.071198 7.179927 13.913666 5.583729 30 C 5.291067 4.729150 6.659036 13.743801 5.410258 31 C 4.375699 4.264065 5.336799 12.506187 4.771170 32 H 2.094341 2.144582 6.878302 10.883404 1.077380 33 H 3.224490 2.146679 6.089727 12.471099 3.140215 34 H 3.489390 5.407937 1.967708 8.146241 4.735048 35 H 5.065457 5.869307 3.314985 10.914991 6.008313 36 H 7.344476 8.953373 3.340411 7.705259 8.576485 37 H 7.610588 9.502725 4.075147 5.620156 8.843945 38 H 8.828966 10.891495 5.825489 3.482320 10.005484 39 H 7.090532 9.349153 4.862101 3.484373 8.221782 40 H 5.507999 7.693266 2.492083 5.632723 6.770346 41 H 3.959308 4.911725 4.922405 10.755402 4.542924 42 H 6.473438 5.757281 8.248438 14.921764 6.350152 43 H 6.046263 5.200250 7.413647 14.632974 6.069686 44 H 3.282809 3.900798 3.764390 10.636359 4.106706 45 H 2.614768 4.194880 2.694368 8.932866 3.811807 46 H 5.622798 7.071653 2.925211 9.532018 6.709881 47 H 6.653382 7.842075 3.442700 10.484556 7.719403 48 H 5.883884 6.795904 4.133223 11.228390 6.764156 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437203 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865801 3.896834 2.549847 1.529051 0.000000 16 C 5.366088 2.891945 2.504106 1.499574 2.477746 17 C 7.055126 4.644111 4.772835 3.903955 4.683457 18 C 6.702961 4.263326 4.239464 3.656737 4.326431 19 C 10.730764 8.837670 8.883717 8.882130 9.191995 20 C 7.543918 5.242776 5.251222 4.912997 5.438417 21 C 8.528465 6.307838 6.508906 6.130990 6.725987 22 C 9.482953 7.379776 7.568368 7.321347 7.829924 23 C 9.563841 7.549712 7.587109 7.508776 7.869164 24 C 8.700101 6.689665 6.544545 6.558742 6.808039 25 C 7.654375 5.489449 5.290320 5.200555 5.507852 26 C 3.286681 2.527582 1.516864 2.516092 3.004559 27 C 4.015931 3.635036 2.525563 3.555352 3.568934 28 C 4.597003 4.770498 3.793369 4.696418 4.573074 29 C 4.611655 5.105915 4.334036 5.072245 5.081575 30 C 3.982523 4.384339 3.832071 4.406297 4.702605 31 C 3.267446 3.082454 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120729 6.636845 7.565523 33 H 1.077257 2.824836 3.698104 4.708373 5.895243 34 H 4.697013 2.633775 1.919648 2.483453 3.013864 35 H 4.636692 2.754298 2.157624 1.089690 2.154098 36 H 7.920444 5.584563 5.822661 4.937016 5.689082 37 H 8.702462 6.484972 6.814020 6.306305 7.010540 38 H 10.308089 8.251576 8.534807 8.253744 8.806337 39 H 9.005156 7.135559 6.874249 7.026167 7.143373 40 H 7.113725 4.984644 4.556760 4.566840 4.735417 41 H 4.521879 3.892940 2.721754 3.781077 3.655997 42 H 5.435037 6.152910 5.413376 6.115614 6.037957 43 H 4.440121 5.042629 4.676277 5.094722 5.453747 44 H 2.641379 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845420 4.211856 46 H 6.180243 4.173883 2.771188 2.157545 1.088315 47 H 6.752927 4.686624 3.498718 2.163835 1.088398 48 H 5.817101 4.236182 2.805009 2.165323 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015639 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427171 2.791507 24 C 5.520972 4.937977 3.753348 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835224 6.192115 5.723857 10.261832 6.736603 27 C 4.828743 7.189087 6.532468 10.539369 7.366105 28 C 6.072039 8.467756 7.876904 11.882594 8.742259 29 C 6.522583 8.911158 8.508710 12.903265 9.519747 30 C 5.828403 8.133698 7.910524 12.685556 9.047990 31 C 4.499298 6.780689 6.560071 11.429135 7.715335 32 H 7.056272 8.494433 7.725600 10.095613 8.029953 33 H 5.475623 7.186619 7.019950 11.443382 8.012839 34 H 2.475523 4.219754 3.209158 7.091234 3.807375 35 H 2.117477 4.259317 4.326533 9.774638 5.691129 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719397 2.721822 4.570813 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667692 3.397125 40 H 3.755719 4.031656 2.676573 4.580873 2.144141 41 H 4.849160 7.104813 6.271744 9.807033 6.924370 42 H 7.579829 9.970922 9.580754 13.925772 10.588263 43 H 6.473445 8.682415 8.600892 13.557692 9.809168 44 H 3.045361 4.662959 4.600192 9.537739 5.744866 45 H 2.630111 3.928193 3.453824 7.855914 4.313826 46 H 2.745220 4.783694 4.141534 8.473300 5.015197 47 H 2.699295 4.527045 4.395819 9.380696 5.560377 48 H 3.427760 5.713936 5.375392 10.150818 6.475433 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015865 9.054902 9.002527 7.889293 6.678370 27 C 8.708330 9.621384 9.373705 8.144679 7.051946 28 C 10.085278 11.002935 10.737469 9.490124 8.418091 29 C 10.820774 11.835254 11.697756 10.510047 9.360673 30 C 10.278909 11.387221 11.410102 10.320398 9.088994 31 C 8.922692 10.050317 10.128469 9.088335 7.828930 32 H 8.952129 9.515696 9.234432 8.341277 7.701133 33 H 8.978936 10.029598 10.217204 9.383692 8.255872 34 H 5.152242 6.030212 5.847305 4.707387 3.523108 35 H 6.801951 8.063856 8.378090 7.511905 6.140011 36 H 2.910549 4.235536 5.267110 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399539 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289003 9.090310 8.710355 7.424904 6.429669 42 H 11.895407 12.901250 12.738028 11.530911 10.401182 43 H 10.988955 12.147510 12.255285 11.215618 9.954360 44 H 6.706760 7.877231 8.208401 7.448768 6.200866 45 H 5.307363 6.354005 6.568950 5.799473 4.633540 46 H 6.364332 7.339615 7.212840 6.060808 4.841138 47 H 6.750113 7.894851 8.043386 7.082240 5.781760 48 H 7.781483 8.868896 8.852928 7.736296 6.466744 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146382 5.145856 5.725114 6.274705 6.269744 33 H 3.384799 4.294023 4.722360 4.435470 3.549159 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948626 4.037520 36 H 7.235083 8.257734 9.529630 9.937881 9.111967 37 H 8.324811 9.154248 10.513463 11.134151 10.469986 38 H 10.034881 10.648196 12.030624 12.830814 12.334608 39 H 8.106748 8.179957 9.477245 10.591423 10.541780 40 H 5.850919 6.104240 7.452416 8.450295 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443955 4.433384 5.669109 6.124922 5.452026 46 H 3.360035 3.612589 4.717631 5.485756 5.324494 47 H 3.996325 4.612012 5.523559 5.913391 5.448317 48 H 2.664187 3.039423 3.796009 4.215336 3.950251 31 32 33 34 35 31 C 0.000000 32 H 5.728762 0.000000 33 H 2.925672 4.152312 0.000000 34 H 4.416534 5.378315 5.239257 0.000000 35 H 2.802888 7.007245 4.400760 3.492129 0.000000 36 H 7.762240 9.341093 8.022027 5.255931 5.199295 37 H 9.095769 9.397536 9.049934 5.698985 6.827654 38 H 10.983210 10.334195 10.833389 7.059749 8.936288 39 H 9.382314 8.349414 9.757060 4.968044 8.038922 40 H 7.071536 7.170833 7.728622 2.697910 5.585440 41 H 3.358203 5.068191 4.992381 3.153524 4.414105 42 H 3.376697 6.959546 5.209106 6.904068 5.946088 43 H 2.129267 6.949401 3.779308 6.532674 4.528906 44 H 2.970167 5.152672 2.544668 3.532866 2.452071 45 H 4.131226 4.678881 3.707851 2.392771 3.254881 46 H 4.353087 7.437960 6.386780 2.556846 3.053973 47 H 4.501026 8.581272 6.690924 3.842500 2.509432 48 H 3.199719 7.599723 5.770359 3.655802 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.265538 0.000000 38 H 4.687328 2.449923 0.000000 39 H 6.302858 4.943190 4.290755 0.000000 40 H 4.767167 4.285360 4.942161 2.466542 0.000000 41 H 8.178063 8.845856 10.140845 7.356132 5.430057 42 H 10.993063 12.212210 13.901569 11.573625 9.471841 43 H 9.607843 11.095330 13.061152 11.490835 9.186500 44 H 5.523306 6.715898 8.683778 7.987793 5.781808 45 H 4.825187 5.497289 7.203559 6.323086 4.276957 46 H 5.801276 6.804479 8.360273 6.285635 3.968333 47 H 5.430155 6.938946 8.819487 7.495856 5.128438 48 H 6.718482 8.073493 9.858013 7.989812 5.623855 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181813 6.118639 1.767397 0.000000 46 H 3.373241 6.437565 6.188006 4.651101 4.329901 47 H 4.721967 6.816989 6.074833 4.767969 4.905319 48 H 3.316987 5.104596 4.705754 4.427632 4.775930 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768826703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370354637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000035 0.000028 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3172 2641. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 0.000004760 0.000001696 2 9 0.000002539 0.000003819 0.000001742 3 9 -0.000001830 -0.000001820 -0.000001118 4 8 -0.000000715 -0.000001321 -0.000000650 5 7 0.000004118 -0.000000643 -0.000000063 6 7 0.000004007 -0.000003099 -0.000000277 7 7 0.000006553 -0.000002510 0.000000115 8 7 -0.000001542 0.000001150 0.000000141 9 7 -0.000003527 -0.000006620 -0.000002919 10 6 0.000005190 -0.000004011 -0.000000621 11 6 0.000005216 -0.000000964 0.000000712 12 6 0.000002580 0.000000120 0.000000585 13 6 0.000000001 0.000001036 0.000000180 14 6 -0.000000899 0.000002640 0.000000729 15 6 -0.000003317 0.000003044 0.000000770 16 6 -0.000000317 0.000002450 0.000000918 17 6 -0.000000459 0.000003185 0.000000942 18 6 -0.000000935 0.000001331 0.000000342 19 6 -0.000002730 -0.000005336 -0.000002439 20 6 -0.000001497 -0.000000423 -0.000000371 21 6 -0.000000951 -0.000000318 -0.000000304 22 6 -0.000001268 -0.000001987 -0.000001028 23 6 -0.000002646 -0.000003584 -0.000001621 24 6 -0.000003057 -0.000003788 -0.000001696 25 6 -0.000002644 -0.000002150 -0.000001139 26 6 0.000000452 0.000000899 0.000000520 27 6 -0.000000825 -0.000000624 -0.000000370 28 6 -0.000001364 -0.000000229 0.000000144 29 6 0.000000387 0.000001196 0.000000308 30 6 0.000001409 0.000002568 0.000001080 31 6 0.000001174 0.000002446 0.000001153 32 1 0.000005592 -0.000005598 -0.000001179 33 1 0.000005824 0.000000956 0.000001335 34 1 -0.000001079 -0.000000987 -0.000000546 35 1 -0.000000120 0.000004129 0.000001463 36 1 -0.000000010 0.000003898 0.000001385 37 1 -0.000000097 0.000001038 0.000000355 38 1 -0.000000956 -0.000001819 -0.000000794 39 1 -0.000003909 -0.000005073 -0.000002436 40 1 -0.000003027 -0.000002198 -0.000001289 41 1 -0.000001767 -0.000001706 -0.000000928 42 1 0.000000115 0.000001262 0.000000511 43 1 0.000002241 0.000003808 0.000001730 44 1 0.000003453 0.000002125 0.000001174 45 1 0.000002577 -0.000000027 0.000000445 46 1 -0.000004184 0.000001601 -0.000000174 47 1 -0.000004162 0.000004271 0.000000936 48 1 -0.000003461 0.000003104 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006620 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000083 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 5.46D-11 DEPred=-4.00D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.20483603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45886 0.54114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 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-0.85902 D7 -2.94170 -0.00000 -0.00001 -0.00000 -0.00002 -2.94172 D8 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 -0.00000 -0.00000 -0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D12 -3.07224 0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 0.00000 0.00000 0.00000 0.00001 0.08153 D14 -1.35377 0.00000 0.00002 -0.00000 0.00002 -1.35376 D15 2.79096 0.00000 0.00002 0.00000 0.00002 2.79098 D16 0.74360 0.00000 0.00002 0.00000 0.00002 0.74362 D17 1.70186 0.00000 0.00002 -0.00000 0.00002 1.70187 D18 -0.43659 0.00000 0.00002 0.00000 0.00002 -0.43657 D19 -2.48395 0.00000 0.00002 -0.00000 0.00002 -2.48393 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00000 3.13060 D22 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13514 -0.00000 -0.00000 -0.00000 -0.00000 -3.13514 D24 0.00597 -0.00000 -0.00000 0.00000 -0.00000 0.00597 D25 3.13470 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-0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.995908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902066 8.102061 6.705072 2 9 0 -1.702570 11.028468 3.033271 3 9 0 2.318836 9.176362 -0.076737 4 8 0 1.178287 8.316404 4.488234 5 7 0 1.080205 11.285400 4.982138 6 7 0 2.363779 11.070281 5.335510 7 7 0 2.163352 13.021394 4.213839 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574657 4.013461 12.030598 10 6 0 2.969189 12.138488 4.854037 11 6 0 0.981867 12.445089 4.312205 12 6 0 0.046738 10.313279 5.239721 13 6 0 0.063704 9.133616 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259684 7.087760 3.486264 16 6 0 -1.426512 7.894093 5.823189 17 6 0 -2.170218 7.374773 8.071372 18 6 0 -0.876677 7.028125 7.795301 19 6 0 2.819457 4.524352 11.314600 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207136 6.275967 10.079604 22 6 0 0.688119 5.664689 10.935349 23 6 0 1.889299 5.153224 10.433612 24 6 0 2.179048 5.260872 9.070838 25 6 0 1.273955 5.871877 8.223255 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175154 1.993052 28 6 0 1.315268 9.632003 0.691718 29 6 0 0.419272 10.535671 0.152275 30 6 0 -0.609693 11.000302 0.959591 31 6 0 -0.701806 10.541715 2.258277 32 1 0 4.029094 12.288378 4.976025 33 1 0 0.044317 12.819362 3.936169 34 1 0 0.998556 7.859071 5.327148 35 1 0 -2.084889 8.972552 4.124021 36 1 0 -2.727211 7.231669 8.980912 37 1 0 -1.123451 6.682000 10.483724 38 1 0 0.467956 5.586133 11.989917 39 1 0 3.106851 4.864850 8.684382 40 1 0 1.491711 5.950104 7.168673 41 1 0 1.938779 8.470465 2.379792 42 1 0 0.529071 10.867675 -0.869147 43 1 0 -1.335775 11.712371 0.596523 44 1 0 -0.907785 10.831033 5.207134 45 1 0 0.197764 9.919860 6.242131 46 1 0 -0.407917 6.452239 3.720862 47 1 0 -2.174121 6.514479 3.626850 48 1 0 -1.195174 7.385554 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846110 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648612 4.215631 4.783236 0.000000 5 N 5.381509 3.407042 5.619116 3.011395 0.000000 6 N 6.197996 4.673034 5.734227 3.115623 1.348595 7 N 7.487626 4.506756 5.763461 4.814829 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522060 9 N 9.328763 12.570257 13.221959 9.008061 10.429965 10 C 7.361434 5.135432 5.788755 4.236681 2.076638 11 C 6.298622 3.293735 5.633372 4.137102 1.342893 12 C 3.966382 2.905167 5.892345 2.415087 1.442020 13 C 3.993398 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753259 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993799 5.949926 18 C 2.538531 6.273897 8.763288 4.101126 5.465132 19 C 8.172122 11.460047 12.314803 7.979497 9.425330 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860207 6.111154 7.261944 22 C 6.060153 9.845221 11.672923 6.988358 8.196758 23 C 6.749431 10.108663 11.262218 6.771909 8.244803 24 C 6.283862 9.207841 9.951318 5.598040 7.363413 25 C 4.971695 7.898485 8.994513 4.464890 6.312575 26 C 5.203096 2.364142 3.615169 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343608 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831203 2.344210 3.602362 4.780324 4.372404 31 C 5.528747 1.356124 4.054720 3.668715 3.338870 32 H 8.279845 6.181718 6.175761 4.913412 3.114795 33 H 6.212965 2.659726 5.877780 4.676248 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089392 3.348357 4.012911 36 H 2.442867 7.130218 10.549191 6.050927 6.849770 37 H 4.411151 8.645022 11.383959 6.626852 7.504321 38 H 6.754001 10.702883 12.724765 8.014624 9.053478 39 H 7.106637 9.646542 9.796291 5.765435 7.683578 40 H 4.914379 7.286615 7.974261 3.589201 5.780627 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498979 5.744434 5.025225 44 H 3.697062 2.323004 6.408457 3.345426 2.051628 45 H 3.623211 3.890638 6.706700 2.570729 2.056936 46 H 4.224713 4.805286 5.410895 2.565154 5.211983 47 H 3.539177 4.577204 6.402253 3.902250 5.932043 48 H 4.648324 3.725418 4.679273 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685975 0.000000 9 N 9.802508 12.009845 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857517 0.000000 11 C 2.201574 1.318223 5.760063 11.721285 2.082555 12 C 2.439447 3.586973 3.289167 9.912111 3.467110 13 C 3.200928 4.418588 2.955140 9.963442 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715820 15 C 5.692949 6.888727 3.133418 10.287265 6.727854 16 C 4.969136 6.462689 1.301350 8.865830 6.186787 17 C 6.457465 8.095970 2.300788 7.744513 7.710883 18 C 5.734994 7.614981 1.376318 6.843998 7.039711 19 C 8.877295 11.092836 6.465356 1.159306 9.986809 20 C 6.213900 8.285746 2.455675 5.377983 7.509303 21 C 7.218136 9.248093 3.729224 4.819468 8.471407 22 C 7.961562 10.073536 4.867494 3.501175 9.170371 23 C 7.824790 10.033383 5.070903 2.586476 9.005094 24 C 6.909127 9.155129 4.228731 3.501991 8.106006 25 C 6.045676 8.245123 2.849338 4.821079 7.314086 26 C 3.629070 4.166225 4.411394 11.314360 4.264335 27 C 4.008870 4.540350 5.169765 11.529889 4.474946 28 C 4.973210 4.961103 6.512328 12.854690 5.132525 29 C 5.561730 5.071187 7.179929 13.913671 5.583696 30 C 5.291039 4.729135 6.659035 13.743796 5.410228 31 C 4.375678 4.264055 5.336796 12.506179 4.771149 32 H 2.094341 2.144582 6.878297 10.883372 1.077380 33 H 3.224491 2.146679 6.089712 12.471046 3.140215 34 H 3.489380 5.407937 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344527 8.953408 3.340411 7.705257 8.576534 37 H 7.610643 9.502760 4.075149 5.620155 8.843999 38 H 8.828996 10.891505 5.825490 3.482319 10.005513 39 H 7.090450 9.349073 4.862102 3.484375 8.221697 40 H 5.507922 7.693198 2.492084 5.632723 6.770271 41 H 3.959285 4.911732 4.922411 10.755419 4.542909 42 H 6.473404 5.757267 8.248441 14.921772 6.350116 43 H 6.046236 5.200231 7.413644 14.632964 6.069655 44 H 3.282811 3.900795 3.764370 10.636317 4.106706 45 H 2.614775 4.194881 2.694347 8.932822 3.811812 46 H 5.622784 7.071651 2.925235 9.532065 6.709870 47 H 6.653374 7.842078 3.442710 10.484585 7.719398 48 H 5.883877 6.795911 4.133238 11.228429 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055146 4.644132 4.772845 3.903955 4.683446 18 C 6.702958 4.263323 4.239467 3.656739 4.326436 19 C 10.730720 8.837636 8.883710 8.882136 9.192024 20 C 7.543902 5.242760 5.251221 4.913000 5.438431 21 C 8.528464 6.307838 6.508913 6.130992 6.725994 22 C 9.482940 7.379766 7.568371 7.321350 7.829939 23 C 9.563804 7.549682 7.587104 7.508781 7.869190 24 C 8.700046 6.689620 6.544531 6.558747 6.808073 25 C 7.654329 5.489407 5.290306 5.200559 5.507884 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015944 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105913 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824838 3.698120 4.708382 5.895260 34 H 4.697015 2.633768 1.919647 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920469 5.584588 5.822673 4.937015 5.689068 37 H 8.702483 6.484990 6.814034 6.306307 7.010538 38 H 10.308086 8.251575 8.534815 8.253747 8.806347 39 H 9.005083 7.135500 6.874229 7.026173 7.143416 40 H 7.113662 4.984586 4.556737 4.566846 4.735459 41 H 4.521895 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152907 5.413376 6.115616 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742267 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429127 7.715333 32 H 7.056279 8.494478 7.725618 10.095586 8.029959 33 H 5.475624 7.186628 7.019941 11.443332 8.012816 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271752 9.807049 6.924381 42 H 7.579831 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557683 9.809165 44 H 3.045360 4.662974 4.600184 9.537699 5.744845 45 H 2.630117 3.928222 3.453823 7.855872 4.313807 46 H 2.745224 4.783692 4.141550 8.473344 5.015224 47 H 2.699288 4.527019 4.395814 9.380722 5.560384 48 H 3.427760 5.713924 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054907 9.002526 7.889286 6.678362 27 C 8.708343 9.621397 9.373714 8.144681 7.051947 28 C 10.085291 11.002948 10.737479 9.490129 8.418094 29 C 10.820783 11.835262 11.697760 10.510047 9.360672 30 C 10.278912 11.387222 11.410098 10.320390 9.088987 31 C 8.922694 10.050317 10.128463 9.088323 7.828920 32 H 8.952165 9.515720 9.234414 8.341224 7.701090 33 H 8.978923 10.029574 10.217162 9.383639 8.255826 34 H 5.152258 6.030225 5.847308 4.707379 3.523099 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090329 8.710370 7.424912 6.429674 42 H 11.895416 12.901259 12.738034 11.530913 10.401184 43 H 10.988956 12.147507 12.255277 11.215607 9.954351 44 H 6.706751 7.877212 8.208365 7.448721 6.200823 45 H 5.307363 6.353993 6.568913 5.799417 4.633487 46 H 6.364353 7.339643 7.212881 6.060857 4.841184 47 H 6.750108 7.894855 8.043407 7.082275 5.781791 48 H 7.781493 8.868914 8.852958 7.736335 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145826 5.725073 6.274660 6.269706 33 H 3.384828 4.294058 4.722397 4.435503 3.549186 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257741 9.529636 9.937888 9.111974 37 H 8.324824 9.154265 10.513479 11.134164 10.469994 38 H 10.034890 10.648213 12.030640 12.830825 12.334612 39 H 8.106735 8.179953 9.477246 10.591419 10.541768 40 H 5.850904 6.104233 7.452413 8.450289 8.274847 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448331 48 H 2.664195 3.039433 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378309 5.239263 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762248 9.341150 8.022039 5.255945 5.199292 37 H 9.095777 9.397603 9.049938 5.699008 6.827651 38 H 10.983213 10.334238 10.833371 7.059765 8.936284 39 H 9.382297 8.349325 9.756993 4.968027 8.038922 40 H 7.071520 7.170756 7.728567 2.697883 5.585442 41 H 3.358203 5.068165 4.992414 3.153526 4.414106 42 H 3.376697 6.959496 5.209139 6.904069 5.946091 43 H 2.129267 6.949362 3.779327 6.532674 4.528909 44 H 2.970168 5.152673 2.544662 3.532859 2.452073 45 H 4.131226 4.678888 3.707846 2.392762 3.254886 46 H 4.353083 7.437945 6.386793 2.556853 3.053972 47 H 4.501037 8.581263 6.690942 3.842502 2.509435 48 H 3.199726 7.599715 5.770385 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178072 8.845879 10.140868 7.356134 5.430052 42 H 10.993069 12.212222 13.901580 11.573624 9.471838 43 H 9.607849 11.095335 13.061151 11.490820 9.186488 44 H 5.523326 6.715905 8.683766 7.987734 5.781755 45 H 4.825222 5.497313 7.203557 6.323014 4.276884 46 H 5.801272 6.804490 8.360298 6.285693 3.968391 47 H 5.430124 6.938926 8.819484 7.495904 5.128485 48 H 6.718467 8.073492 9.858026 7.989861 5.623900 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316998 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769417821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370945785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000023 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2538 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004744 0.000001682 2 9 0.000002524 0.000003774 0.000001763 3 9 -0.000002079 -0.000001703 -0.000000911 4 8 -0.000000854 -0.000001094 -0.000000531 5 7 0.000004095 -0.000001065 0.000000249 6 7 0.000003899 -0.000003066 -0.000000451 7 7 0.000006337 -0.000002479 0.000000038 8 7 -0.000001330 0.000000996 0.000000134 9 7 -0.000003429 -0.000006644 -0.000002966 10 6 0.000005259 -0.000004046 -0.000000520 11 6 0.000005398 -0.000000716 0.000000621 12 6 0.000002612 0.000000486 0.000000608 13 6 0.000000280 0.000000761 0.000000353 14 6 -0.000000937 0.000002693 0.000000830 15 6 -0.000003307 0.000002951 0.000000523 16 6 -0.000000718 0.000002641 0.000000848 17 6 -0.000000316 0.000003246 0.000001109 18 6 -0.000001033 0.000001321 0.000000297 19 6 -0.000002721 -0.000005462 -0.000002143 20 6 -0.000001493 -0.000000398 -0.000000406 21 6 -0.000000938 -0.000000282 -0.000000278 22 6 -0.000001523 -0.000001845 -0.000000851 23 6 -0.000002593 -0.000003585 -0.000001773 24 6 -0.000003060 -0.000003755 -0.000001986 25 6 -0.000002635 -0.000002131 -0.000001174 26 6 0.000000286 0.000000844 0.000000376 27 6 -0.000000876 -0.000000514 -0.000000385 28 6 -0.000000937 -0.000000332 -0.000000262 29 6 0.000000223 0.000001144 0.000000455 30 6 0.000001381 0.000002583 0.000001064 31 6 0.000001333 0.000002424 0.000001110 32 1 0.000005594 -0.000005611 -0.000001117 33 1 0.000005828 0.000000824 0.000001202 34 1 -0.000001099 -0.000000991 -0.000000538 35 1 -0.000000052 0.000004109 0.000001449 36 1 -0.000000060 0.000003899 0.000001376 37 1 -0.000000070 0.000001033 0.000000357 38 1 -0.000000930 -0.000001823 -0.000000780 39 1 -0.000003887 -0.000005135 -0.000002431 40 1 -0.000003056 -0.000002234 -0.000001261 41 1 -0.000001791 -0.000001726 -0.000000902 42 1 0.000000125 0.000001262 0.000000487 43 1 0.000002247 0.000003804 0.000001714 44 1 0.000003462 0.000001990 0.000001254 45 1 0.000002601 0.000000029 0.000000407 46 1 -0.000004198 0.000001595 -0.000000103 47 1 -0.000004145 0.000004353 0.000000895 48 1 -0.000003448 0.000003130 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000002402 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 0.000000036 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -4.82D-11 DEPred=-4.00D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.26663859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67987 0.32013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83378 R25 2.05922 0.00000 -0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 -0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 -0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 -0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 0.00000 -0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 0.00000 -0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 0.00000 1.93945 A26 1.91449 0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A36 1.89878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.241540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102074 6.705077 2 9 0 -1.702575 11.028462 3.033263 3 9 0 2.318844 9.176363 -0.076731 4 8 0 1.178289 8.316412 4.488240 5 7 0 1.080198 11.285406 4.982140 6 7 0 2.363769 11.070294 5.335524 7 7 0 2.163347 13.021399 4.213838 8 7 0 -0.479514 7.325988 6.511639 9 7 0 3.574654 4.013441 12.030589 10 6 0 2.969180 12.138498 4.854050 11 6 0 0.981862 12.445091 4.312198 12 6 0 0.046731 10.313284 5.239719 13 6 0 0.063703 9.133619 4.237822 14 6 0 -1.257051 8.317690 4.394703 15 6 0 -1.259677 7.087758 3.486267 16 6 0 -1.426511 7.894095 5.823190 17 6 0 -2.170212 7.374786 8.071377 18 6 0 -0.876674 7.028129 7.795303 19 6 0 2.819455 4.524337 11.314593 20 6 0 0.069479 6.386037 8.712873 21 6 0 -0.207126 6.275979 10.079607 22 6 0 0.688128 5.664697 10.935350 23 6 0 1.889298 5.153214 10.433607 24 6 0 2.179039 5.260850 9.070830 25 6 0 1.273947 5.871860 8.223250 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220320 9.175156 1.993055 28 6 0 1.315273 9.632003 0.691721 29 6 0 0.419274 10.535665 0.152273 30 6 0 -0.609694 11.000295 0.959586 31 6 0 -0.701808 10.541710 2.258272 32 1 0 4.029084 12.288393 4.976046 33 1 0 0.044314 12.819359 3.936151 34 1 0 0.998556 7.859078 5.327152 35 1 0 -2.084889 8.972548 4.124019 36 1 0 -2.727203 7.231686 8.980918 37 1 0 -1.123434 6.682026 10.483730 38 1 0 0.467971 5.586151 11.989920 39 1 0 3.106835 4.864815 8.684371 40 1 0 1.491697 5.950078 7.168665 41 1 0 1.938785 8.470471 2.379799 42 1 0 0.529074 10.867666 -0.869149 43 1 0 -1.335778 11.712360 0.596515 44 1 0 -0.907793 10.831037 5.207128 45 1 0 0.197754 9.919867 6.242131 46 1 0 -0.407908 6.452240 3.720867 47 1 0 -2.174112 6.514474 3.626852 48 1 0 -1.195166 7.385550 2.441267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846105 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648608 4.215631 4.783235 0.000000 5 N 5.381497 3.407047 5.619117 3.011392 0.000000 6 N 6.197981 4.673040 5.734239 3.115624 1.348595 7 N 7.487615 4.506763 5.763459 4.814824 2.185673 8 N 2.551168 5.225255 7.393329 2.797033 4.522064 9 N 9.328763 12.570264 13.221952 9.008061 10.429977 10 C 7.361419 5.135440 5.788764 4.236679 2.076638 11 C 6.298613 3.293739 5.633365 4.137096 1.342893 12 C 3.966371 2.905168 5.892345 2.415086 1.442020 13 C 3.993393 2.856769 4.868558 1.404578 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753265 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300226 17 C 1.712111 6.241044 9.475705 4.993795 5.949917 18 C 2.538531 6.273898 8.763285 4.101123 5.465130 19 C 8.172122 11.460054 12.314797 7.979496 9.425340 20 C 3.975685 7.546540 9.492245 4.775284 6.240492 21 C 4.688789 8.629798 10.860200 6.111148 7.261937 22 C 6.060153 9.845223 11.672915 6.988353 8.196756 23 C 6.749431 10.108668 11.262213 6.771908 8.244811 24 C 6.283861 9.207850 9.951315 5.598044 7.363431 25 C 4.971694 7.898493 8.994511 4.464895 6.312592 26 C 5.203094 2.364142 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780324 4.372409 31 C 5.528744 1.356124 4.054720 3.668715 3.338874 32 H 8.279830 6.181727 6.175775 4.913412 3.114795 33 H 6.212959 2.659726 5.877766 4.676241 2.126066 34 H 4.143976 4.754265 5.716673 0.972230 3.444623 35 H 2.843829 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130216 10.549189 6.050922 6.849758 37 H 4.411152 8.645019 11.383950 6.626842 7.504305 38 H 6.754002 10.702884 12.724756 8.014617 9.053470 39 H 7.106636 9.646553 9.796289 5.765443 7.683604 40 H 4.914377 7.286626 7.974262 3.589212 5.780654 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762996 4.498326 2.586834 5.969254 5.892014 43 H 7.266495 2.557342 4.498978 5.744434 5.025230 44 H 3.697053 2.323003 6.408455 3.345426 2.051628 45 H 3.623195 3.890638 6.706701 2.570730 2.056935 46 H 4.224720 4.805286 5.410895 2.565155 5.211983 47 H 3.539188 4.577203 6.402253 3.902251 5.932043 48 H 4.648330 3.725417 4.679273 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685978 0.000000 9 N 9.802515 12.009858 7.607106 0.000000 10 C 1.318864 1.356005 6.148280 10.857526 0.000000 11 C 2.201574 1.318223 5.760067 11.721299 2.082555 12 C 2.439447 3.586973 3.289172 9.912123 3.467110 13 C 3.200931 4.418587 2.955141 9.963445 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692952 6.888726 3.133413 10.287255 6.727856 16 C 4.969132 6.462688 1.301350 8.865829 6.186784 17 C 6.457450 8.095961 2.300788 7.744513 7.710869 18 C 5.734987 7.614979 1.376318 6.843998 7.039704 19 C 8.877301 11.092847 6.465355 1.159305 9.986816 20 C 6.213897 8.285748 2.455674 5.377983 7.509300 21 C 7.218121 9.248084 3.729224 4.819468 8.471393 22 C 7.961551 10.073532 4.867494 3.501175 9.170360 23 C 7.824794 10.033391 5.070902 2.586476 9.005098 24 C 6.909144 9.155148 4.228730 3.501991 8.106023 25 C 6.045691 8.245139 2.849338 4.821079 7.314101 26 C 3.629078 4.166225 4.411394 11.314362 4.264341 27 C 4.008880 4.540348 5.169764 11.529886 4.474952 28 C 4.973221 4.961103 6.512327 12.854686 5.132535 29 C 5.561742 5.071190 7.179929 13.913670 5.583708 30 C 5.291050 4.729141 6.659036 13.743798 5.410240 31 C 4.375687 4.264060 5.336798 12.506182 4.771157 32 H 2.094341 2.144582 6.878296 10.883378 1.077380 33 H 3.224491 2.146679 6.089717 12.471063 3.140215 34 H 3.489381 5.407935 1.967711 8.146243 4.735042 35 H 5.065455 5.869307 3.314984 10.914991 6.008311 36 H 7.344509 8.953397 3.340411 7.705257 8.576517 37 H 7.610617 9.502742 4.075147 5.620155 8.843973 38 H 8.828978 10.891495 5.825489 3.482319 10.005496 39 H 7.090479 9.349101 4.862102 3.484375 8.221726 40 H 5.507951 7.693224 2.492085 5.632723 6.770299 41 H 3.959292 4.911728 4.922409 10.755414 4.542913 42 H 6.473417 5.757271 8.248440 14.921770 6.350129 43 H 6.046247 5.200239 7.413646 14.632968 6.069667 44 H 3.282810 3.900796 3.764378 10.636332 4.106706 45 H 2.614773 4.194881 2.694353 8.932837 3.811810 46 H 5.622786 7.071649 2.925229 9.532052 6.709870 47 H 6.653376 7.842077 3.442704 10.484573 7.719399 48 H 5.883882 6.795911 4.133234 11.228418 6.764157 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529090 1.560367 0.000000 15 C 5.865806 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055140 4.644125 4.772842 3.903955 4.683449 18 C 6.702959 4.263324 4.239466 3.656738 4.326435 19 C 10.730733 8.837647 8.883713 8.882134 9.192015 20 C 7.543906 5.242765 5.251222 4.912999 5.438426 21 C 8.528460 6.307835 6.508910 6.130991 6.725992 22 C 9.482941 7.379767 7.568369 7.321349 7.829935 23 C 9.563815 7.549691 7.587106 7.508780 7.869182 24 C 8.700065 6.689637 6.544537 6.558746 6.808062 25 C 7.654345 5.489423 5.290312 5.200558 5.507873 26 C 3.286686 2.527581 1.516864 2.516092 3.004561 27 C 4.015938 3.635034 2.525562 3.555352 3.568935 28 C 4.597008 4.770496 3.793368 4.696419 4.573078 29 C 4.611658 5.105913 4.334036 5.072247 5.081580 30 C 3.982524 4.384338 3.832071 4.406299 4.702610 31 C 3.267448 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698115 4.708380 5.895256 34 H 4.697013 2.633770 1.919648 2.483455 3.013869 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920462 5.584580 5.822669 4.937016 5.689072 37 H 8.702470 6.484980 6.814027 6.306306 7.010539 38 H 10.308082 8.251572 8.534811 8.253746 8.806344 39 H 9.005109 7.135522 6.874238 7.026172 7.143401 40 H 7.113686 4.984609 4.556748 4.566845 4.735444 41 H 4.521888 3.892939 2.721754 3.781078 3.655999 42 H 5.435039 6.152907 5.413376 6.115616 6.037962 43 H 4.440119 5.042628 4.676277 5.094725 5.453752 44 H 2.641376 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211856 46 H 6.180243 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686624 3.498718 2.163836 1.088398 48 H 5.817112 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446795 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709558 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072041 8.467760 7.876907 11.882602 8.742264 29 C 6.522585 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499300 6.780694 6.560072 11.429130 7.715334 32 H 7.056275 8.494462 7.725610 10.095590 8.029953 33 H 5.475625 7.186627 7.019944 11.443348 8.012823 34 H 2.475526 4.219764 3.209164 7.091236 3.807380 35 H 2.117476 4.259315 4.326532 9.774638 5.691127 36 H 3.478770 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719394 2.721822 4.570813 2.155593 38 H 6.851586 5.051159 4.634887 2.667020 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031657 2.676575 4.580873 2.144141 41 H 4.849161 7.104818 6.271750 9.807044 6.924377 42 H 7.579831 9.970926 9.580757 13.925777 10.588266 43 H 6.473447 8.682419 8.600893 13.557686 9.809166 44 H 3.045362 4.662971 4.600188 9.537713 5.744853 45 H 2.630114 3.928211 3.453822 7.855886 4.313813 46 H 2.745224 4.783695 4.141547 8.473332 5.015217 47 H 2.699289 4.527025 4.395813 9.380710 5.560379 48 H 3.427760 5.713927 5.375396 10.150844 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054905 9.002527 7.889290 6.678366 27 C 8.708338 9.621392 9.373711 8.144681 7.051948 28 C 10.085286 11.002943 10.737476 9.490129 8.418094 29 C 10.820779 11.835259 11.697759 10.510048 9.360674 30 C 10.278910 11.387221 11.410100 10.320394 9.088991 31 C 8.922692 10.050316 10.128465 9.088328 7.828925 32 H 8.952146 9.515705 9.234415 8.341240 7.701104 33 H 8.978925 10.029580 10.217175 9.383658 8.255843 34 H 5.152252 6.030220 5.847307 4.707383 3.523104 35 H 6.801949 8.063853 8.378089 7.511906 6.140012 36 H 2.910546 4.235533 5.267108 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289015 9.090322 8.710365 7.424910 6.429674 42 H 11.895412 12.901255 12.738032 11.530913 10.401184 43 H 10.988955 12.147507 12.255280 11.215612 9.954356 44 H 6.706753 7.877218 8.208378 7.448739 6.200840 45 H 5.307360 6.353994 6.568925 5.799437 4.633507 46 H 6.364350 7.339637 7.212870 6.060842 4.841170 47 H 6.750108 7.894851 8.043397 7.082259 5.781777 48 H 7.781490 8.868910 8.852950 7.736324 6.466769 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146368 5.145836 5.725087 6.274676 6.269721 33 H 3.384818 4.294045 4.722383 4.435491 3.549177 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235089 8.257739 9.529635 9.937886 9.111972 37 H 8.324818 9.154258 10.513472 11.134158 10.469990 38 H 10.034885 10.648206 12.030633 12.830820 12.334609 39 H 8.106741 8.179956 9.477248 10.591422 10.541774 40 H 5.850912 6.104238 7.452416 8.450294 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360028 3.612580 4.717624 5.485750 5.324490 47 H 3.996330 4.612017 5.523567 5.913403 5.448330 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728746 0.000000 33 H 2.925689 4.152312 0.000000 34 H 4.416534 5.378309 5.239260 0.000000 35 H 2.802890 7.007242 4.400767 3.492131 0.000000 36 H 7.762246 9.341130 8.022037 5.255941 5.199293 37 H 9.095772 9.397572 9.049932 5.698999 6.827650 38 H 10.983210 10.334215 10.833373 7.059759 8.936285 39 H 9.382305 8.349355 9.757018 4.968035 8.038923 40 H 7.071528 7.170784 7.728589 2.697896 5.585442 41 H 3.358203 5.068172 4.992401 3.153525 4.414106 42 H 3.376697 6.959514 5.209127 6.904069 5.946091 43 H 2.129267 6.949378 3.779322 6.532674 4.528909 44 H 2.970166 5.152673 2.544664 3.532862 2.452073 45 H 4.131226 4.678886 3.707848 2.392765 3.254884 46 H 4.353083 7.437947 6.386787 2.556851 3.053973 47 H 4.501036 8.581265 6.690939 3.842500 2.509435 48 H 3.199725 7.599721 5.770378 3.655814 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687325 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942161 2.466542 0.000000 41 H 8.178069 8.845870 10.140859 7.356135 5.430056 42 H 10.993067 12.212216 13.901575 11.573626 9.471842 43 H 9.607848 11.095331 13.061150 11.490827 9.186494 44 H 5.523321 6.715900 8.683768 7.987757 5.781777 45 H 4.825210 5.497300 7.203554 6.323041 4.276913 46 H 5.801276 6.804490 8.360293 6.285674 3.968372 47 H 5.430131 6.938931 8.819483 7.495884 5.128464 48 H 6.718471 8.073493 9.858023 7.989847 5.623887 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373232 6.437560 6.188003 4.651098 4.329900 47 H 4.721969 6.817003 6.074848 4.767972 4.905317 48 H 3.316998 5.104605 4.705760 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768858141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370386110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000004735 0.000001701 2 9 0.000002549 0.000003770 0.000001753 3 9 -0.000002035 -0.000001725 -0.000000957 4 8 -0.000000859 -0.000001066 -0.000000554 5 7 0.000004096 -0.000001003 0.000000232 6 7 0.000003895 -0.000003127 -0.000000508 7 7 0.000006337 -0.000002567 0.000000127 8 7 -0.000001267 0.000001002 0.000000234 9 7 -0.000003352 -0.000006670 -0.000002881 10 6 0.000005256 -0.000003939 -0.000000593 11 6 0.000005454 -0.000000682 0.000000654 12 6 0.000002659 0.000000479 0.000000602 13 6 0.000000258 0.000000668 0.000000282 14 6 -0.000000911 0.000002743 0.000000791 15 6 -0.000003319 0.000002982 0.000000549 16 6 -0.000000717 0.000002621 0.000000838 17 6 -0.000000349 0.000003221 0.000001076 18 6 -0.000000983 0.000001323 0.000000244 19 6 -0.000003107 -0.000005220 -0.000002510 20 6 -0.000001532 -0.000000397 -0.000000343 21 6 -0.000000948 -0.000000300 -0.000000297 22 6 -0.000001328 -0.000001949 -0.000000945 23 6 -0.000002411 -0.000003685 -0.000001674 24 6 -0.000003061 -0.000003777 -0.000001693 25 6 -0.000002604 -0.000002134 -0.000001158 26 6 0.000000292 0.000000862 0.000000369 27 6 -0.000000888 -0.000000531 -0.000000356 28 6 -0.000000942 -0.000000361 -0.000000192 29 6 0.000000178 0.000001195 0.000000445 30 6 0.000001368 0.000002591 0.000001106 31 6 0.000001308 0.000002452 0.000001075 32 1 0.000005573 -0.000005628 -0.000001129 33 1 0.000005819 0.000000824 0.000001228 34 1 -0.000001114 -0.000001012 -0.000000504 35 1 -0.000000056 0.000004114 0.000001450 36 1 -0.000000060 0.000003896 0.000001371 37 1 -0.000000078 0.000001009 0.000000351 38 1 -0.000000959 -0.000001827 -0.000000799 39 1 -0.000003919 -0.000005083 -0.000002442 40 1 -0.000003048 -0.000002210 -0.000001285 41 1 -0.000001798 -0.000001732 -0.000000910 42 1 0.000000133 0.000001268 0.000000467 43 1 0.000002273 0.000003794 0.000001725 44 1 0.000003413 0.000002011 0.000001245 45 1 0.000002599 0.000000008 0.000000457 46 1 -0.000004179 0.000001580 -0.000000099 47 1 -0.000004154 0.000004342 0.000000897 48 1 -0.000003449 0.000003134 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006670 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000030 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.59D-11 DEPred=-7.24D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.02236639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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-0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.364583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902079 8.102028 6.705060 2 9 0 -1.702561 11.028480 3.033286 3 9 0 2.318821 9.176364 -0.076748 4 8 0 1.178282 8.316386 4.488221 5 7 0 1.080222 11.285385 4.982137 6 7 0 2.363799 11.070252 5.335484 7 7 0 2.163368 13.021381 4.213841 8 7 0 -0.479515 7.325992 6.511639 9 7 0 3.574664 4.013505 12.030621 10 6 0 2.969209 12.138460 4.854014 11 6 0 0.981880 12.445084 4.312221 12 6 0 0.046752 10.313267 5.239723 13 6 0 0.063704 9.133609 4.237817 14 6 0 -1.257057 8.317691 4.394702 15 6 0 -1.259701 7.087765 3.486257 16 6 0 -1.426515 7.894087 5.823186 17 6 0 -2.170231 7.374742 8.071360 18 6 0 -0.876683 7.028114 7.795297 19 6 0 2.819463 4.524387 11.314617 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207155 6.275944 10.079600 22 6 0 0.688104 5.664678 10.935350 23 6 0 1.889302 5.153247 10.433623 24 6 0 2.179066 5.260916 9.070854 25 6 0 1.273970 5.871910 8.223266 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220308 9.175151 1.993045 28 6 0 1.315259 9.632008 0.691714 29 6 0 0.419267 10.535686 0.152280 30 6 0 -0.609691 11.000319 0.959602 31 6 0 -0.701803 10.541724 2.258285 32 1 0 4.029118 12.288341 4.975984 33 1 0 0.044326 12.819370 3.936207 34 1 0 0.998555 7.859059 5.327138 35 1 0 -2.084890 8.972560 4.124027 36 1 0 -2.727228 7.231625 8.980895 37 1 0 -1.123484 6.681952 10.483712 38 1 0 0.467928 5.586106 11.989914 39 1 0 3.106883 4.864920 8.684406 40 1 0 1.491739 5.950153 7.168688 41 1 0 1.938767 8.470455 2.379778 42 1 0 0.529065 10.867695 -0.869140 43 1 0 -1.335769 11.712397 0.596541 44 1 0 -0.907769 10.831027 5.207145 45 1 0 0.197782 9.919843 6.242131 46 1 0 -0.407933 6.452241 3.720843 47 1 0 -2.174138 6.514486 3.626850 48 1 0 -1.195201 7.385564 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846121 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648620 4.215631 4.783234 0.000000 5 N 5.381537 3.407037 5.619111 3.011398 0.000000 6 N 6.198029 4.673023 5.734203 3.115619 1.348595 7 N 7.487654 4.506748 5.763460 4.814837 2.185673 8 N 2.551169 5.225247 7.393335 2.797033 4.522051 9 N 9.328763 12.570243 13.221975 9.008064 10.429938 10 C 7.361465 5.135420 5.788733 4.236682 2.076638 11 C 6.298646 3.293731 5.633381 4.137112 1.342892 12 C 3.966408 2.905167 5.892343 2.415088 1.442020 13 C 3.993408 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753242 3.991308 5.464711 2.908127 5.033180 16 C 1.731540 4.205254 7.104998 2.957268 4.300232 17 C 1.712111 6.241050 9.475710 4.993808 5.949947 18 C 2.538531 6.273895 8.763293 4.101131 5.465135 19 C 8.172122 11.460034 12.314817 7.979500 9.425304 20 C 3.975686 7.546530 9.492257 4.775290 6.240483 21 C 4.688787 8.629796 10.860220 6.111166 7.261953 22 C 6.060152 9.845216 11.672937 6.988369 8.196758 23 C 6.749431 10.108651 11.262231 6.771913 8.244782 24 C 6.283863 9.207826 9.951326 5.598034 7.363375 25 C 4.971696 7.898472 8.994518 4.464883 6.312541 26 C 5.203103 2.364142 3.615168 2.348881 2.871529 27 C 6.352067 3.613875 2.343240 2.639157 3.661609 28 C 7.502473 4.066980 1.343608 4.020334 4.603979 29 C 7.739054 3.611814 2.347022 4.929684 4.932183 30 C 6.831209 2.344210 3.602363 4.780324 4.372397 31 C 5.528755 1.356124 4.054720 3.668715 3.338864 32 H 8.279879 6.181704 6.175728 4.913410 3.114795 33 H 6.212983 2.659731 5.877807 4.676263 2.126067 34 H 4.143989 4.754263 5.716675 0.972230 3.444620 35 H 2.843827 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130225 10.549194 6.050936 6.849796 37 H 4.411148 8.645027 11.383974 6.626871 7.504348 38 H 6.753999 10.702881 12.724782 8.014639 9.053487 39 H 7.106638 9.646522 9.796295 5.765422 7.683523 40 H 4.914383 7.286598 7.974261 3.589180 5.780575 41 H 6.502122 4.497759 2.584041 2.246688 3.928511 42 H 8.763000 4.498326 2.586835 5.969253 5.892002 43 H 7.266504 2.557343 4.498979 5.744433 5.025216 44 H 3.697088 2.323004 6.408456 3.345426 2.051627 45 H 3.623243 3.890639 6.706697 2.570730 2.056937 46 H 4.224703 4.805284 5.410889 2.565148 5.211981 47 H 3.539148 4.577210 6.402258 3.902247 5.932044 48 H 4.648306 3.725419 4.679281 3.269542 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685967 0.000000 9 N 9.802486 12.009814 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857493 0.000000 11 C 2.201574 1.318223 5.760053 11.721252 2.082555 12 C 2.439448 3.586974 3.289154 9.912086 3.467111 13 C 3.200922 4.418590 2.955136 9.963437 4.225019 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692943 6.888728 3.133429 10.287289 6.727849 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457495 8.095991 2.300788 7.744513 7.710912 18 C 5.735005 7.614984 1.376318 6.843999 7.039720 19 C 8.877275 11.092808 6.465357 1.159305 9.986787 20 C 6.213901 8.285740 2.455675 5.377983 7.509303 21 C 7.218160 9.248104 3.729225 4.819467 8.471430 22 C 7.961576 10.073538 4.867496 3.501174 9.170384 23 C 7.824776 10.033361 5.070904 2.586476 9.005078 24 C 6.909089 9.155088 4.228732 3.501992 8.105965 25 C 6.045642 8.245087 2.849339 4.821080 7.314052 26 C 3.629055 4.166223 4.411393 11.314360 4.264323 27 C 4.008850 4.540351 5.169766 11.529896 4.474930 28 C 4.973186 4.961100 6.512331 12.854699 5.132503 29 C 5.561706 5.071178 7.179930 13.913675 5.583672 30 C 5.291018 4.729124 6.659035 13.743793 5.410206 31 C 4.375662 4.264048 5.336794 12.506173 4.771133 32 H 2.094341 2.144582 6.878292 10.883351 1.077380 33 H 3.224491 2.146678 6.089701 12.471009 3.140214 34 H 3.489373 5.407938 1.967713 8.146245 4.735039 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344565 8.953435 3.340410 7.705256 8.576571 37 H 7.610689 9.502791 4.075150 5.620154 8.844044 38 H 8.829022 10.891517 5.825491 3.482318 10.005540 39 H 7.090388 9.349012 4.862103 3.484376 8.221632 40 H 5.507862 7.693144 2.492085 5.632724 6.770212 41 H 3.959267 4.911737 4.922414 10.755432 4.542897 42 H 6.473379 5.757257 8.248442 14.921777 6.350090 43 H 6.046216 5.200217 7.413643 14.632958 6.069633 44 H 3.282812 3.900793 3.764356 10.636288 4.106706 45 H 2.614781 4.194881 2.694332 8.932792 3.811815 46 H 5.622774 7.071650 2.925254 9.532100 6.709862 47 H 6.653369 7.842079 3.442718 10.484608 7.719394 48 H 5.883872 6.795915 4.133250 11.228457 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504109 1.499575 2.477744 17 C 7.055161 4.644148 4.772853 3.903954 4.683437 18 C 6.702957 4.263322 4.239469 3.656740 4.326440 19 C 10.730690 8.837612 8.883706 8.882140 9.192046 20 C 7.543891 5.242750 5.251221 4.913002 5.438442 21 C 8.528467 6.307840 6.508919 6.130994 6.726000 22 C 9.482934 7.379761 7.568375 7.321353 7.829949 23 C 9.563779 7.549662 7.587100 7.508785 7.869210 24 C 8.700006 6.689587 6.544521 6.558751 6.808099 25 C 7.654294 5.489376 5.290296 5.200563 5.507908 26 C 3.286696 2.527579 1.516864 2.516092 3.004562 27 C 4.015954 3.635033 2.525562 3.555352 3.568936 28 C 4.597021 4.770494 3.793368 4.696419 4.573080 29 C 4.611664 5.105911 4.334036 5.072249 5.081584 30 C 3.982523 4.384335 3.832071 4.406300 4.702614 31 C 3.267448 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120716 6.636836 7.565506 33 H 1.077257 2.824839 3.698132 4.708389 5.895272 34 H 4.697016 2.633763 1.919647 2.483459 3.013877 35 H 4.636693 2.754301 2.157624 1.089691 2.154098 36 H 7.920489 5.584608 5.822682 4.937014 5.689057 37 H 8.702503 6.485007 6.814047 6.306309 7.010536 38 H 10.308089 8.251577 8.534822 8.253750 8.806354 39 H 9.005028 7.135456 6.874212 7.026178 7.143448 40 H 7.113613 4.984542 4.556718 4.566850 4.735491 41 H 4.521907 3.892938 2.721754 3.781077 3.655999 42 H 5.435043 6.152904 5.413376 6.115618 6.037967 43 H 4.440113 5.042625 4.676277 5.094727 5.453756 44 H 2.641371 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211859 46 H 6.180248 4.173878 2.771179 2.157545 1.088315 47 H 6.752939 4.686625 3.498718 2.163836 1.088399 48 H 5.817123 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015634 2.496410 3.708590 1.398779 22 C 5.964570 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192128 5.723862 10.261829 6.736605 27 C 4.828745 7.189099 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522587 8.911167 8.508717 12.903272 9.519754 30 C 5.828407 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494512 7.725632 10.095569 8.029964 33 H 5.475626 7.186636 7.019934 11.443298 8.012800 34 H 2.475532 4.219777 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825101 2.719389 2.721822 4.570812 2.155593 38 H 6.851586 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807060 6.924389 42 H 7.579833 9.970931 9.580761 13.925783 10.588271 43 H 6.473448 8.682424 8.600892 13.557676 9.809163 44 H 3.045360 4.662987 4.600179 9.537672 5.744831 45 H 2.630122 3.928244 3.453823 7.855843 4.313794 46 H 2.745228 4.783691 4.141562 8.473377 5.015245 47 H 2.699284 4.527000 4.395812 9.380742 5.560391 48 H 3.427759 5.713916 5.375402 10.150879 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002526 7.889279 6.678356 27 C 8.708354 9.621408 9.373720 8.144682 7.051946 28 C 10.085301 11.002959 10.737486 9.490131 8.418095 29 C 10.820790 11.835269 11.697764 10.510046 9.360671 30 C 10.278916 11.387225 11.410096 10.320384 9.088981 31 C 8.922697 10.050317 10.128458 9.088313 7.828911 32 H 8.952196 9.515741 9.234403 8.341184 7.701057 33 H 8.978916 10.029560 10.217132 9.383600 8.255792 34 H 5.152269 6.030234 5.847310 4.707373 3.523092 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910541 4.235529 5.267107 5.288053 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289036 9.090344 8.710381 7.424916 6.429677 42 H 11.895424 12.901266 12.738038 11.530913 10.401183 43 H 10.988957 12.147507 12.255272 11.215598 9.954344 44 H 6.706747 7.877201 8.208341 7.448686 6.200791 45 H 5.307366 6.353987 6.568887 5.799376 4.633448 46 H 6.364368 7.339664 7.212911 6.060895 4.841219 47 H 6.750105 7.894858 8.043424 7.082303 5.781816 48 H 7.781500 8.868927 8.852981 7.736365 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146343 5.145803 5.725042 6.274627 6.269679 33 H 3.384847 4.294082 4.722423 4.435527 3.549205 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235098 8.257747 9.529641 9.937892 9.111979 37 H 8.324836 9.154280 10.513492 11.134175 10.470002 38 H 10.034898 10.648226 12.030653 12.830834 12.334616 39 H 8.106723 8.179949 9.477245 10.591414 10.541757 40 H 5.850891 6.104225 7.452408 8.450284 8.274837 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360024 3.612574 4.717619 5.485747 5.324488 47 H 3.996333 4.612020 5.523573 5.913412 5.448340 48 H 2.664200 3.039441 3.796027 4.215353 3.950264 31 32 33 34 35 31 C 0.000000 32 H 5.728715 0.000000 33 H 2.925714 4.152312 0.000000 34 H 4.416534 5.378305 5.239268 0.000000 35 H 2.802891 7.007234 4.400771 3.492134 0.000000 36 H 7.762254 9.341193 8.022050 5.255956 5.199290 37 H 9.095785 9.397658 9.049945 5.699025 6.827648 38 H 10.983216 10.334275 10.833363 7.059778 8.936282 39 H 9.382283 8.349257 9.756942 4.968014 8.038923 40 H 7.071507 7.170695 7.728524 2.697862 5.585444 41 H 3.358204 5.068146 4.992438 3.153527 4.414106 42 H 3.376697 6.959460 5.209162 6.904070 5.946093 43 H 2.129267 6.949334 3.779341 6.532674 4.528912 44 H 2.970168 5.152674 2.544657 3.532855 2.452073 45 H 4.131225 4.678893 3.707842 2.392755 3.254889 46 H 4.353080 7.437934 6.386802 2.556859 3.053972 47 H 4.501043 8.581256 6.690953 3.842505 2.509438 48 H 3.199729 7.599708 5.770402 3.655826 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845896 10.140885 7.356134 5.430047 42 H 10.993073 12.212233 13.901590 11.573621 9.471834 43 H 9.607854 11.095341 13.061153 11.490807 9.186477 44 H 5.523342 6.715915 8.683760 7.987691 5.781714 45 H 4.825249 5.497335 7.203559 6.322960 4.276829 46 H 5.801268 6.804497 8.360315 6.285737 3.968436 47 H 5.430101 6.938911 8.819482 7.495941 5.128523 48 H 6.718455 8.073492 9.858036 7.989898 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373225 6.437557 6.188002 4.651096 4.329901 47 H 4.721969 6.817013 6.074859 4.767972 4.905320 48 H 3.317005 5.104613 4.705765 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769599895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371127876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000019 -0.000016 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1340 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004705 0.000001689 2 9 0.000002537 0.000003748 0.000001768 3 9 -0.000002210 -0.000001646 -0.000000812 4 8 -0.000000942 -0.000000938 -0.000000440 5 7 0.000003940 -0.000001312 0.000000481 6 7 0.000003874 -0.000003141 -0.000000612 7 7 0.000006163 -0.000002553 0.000000096 8 7 -0.000001153 0.000000930 0.000000175 9 7 -0.000003249 -0.000006711 -0.000002881 10 6 0.000005322 -0.000003908 -0.000000540 11 6 0.000005612 -0.000000545 0.000000521 12 6 0.000002675 0.000000716 0.000000617 13 6 0.000000445 0.000000564 0.000000414 14 6 -0.000000912 0.000002788 0.000000879 15 6 -0.000003328 0.000002907 0.000000382 16 6 -0.000001014 0.000002756 0.000000773 17 6 -0.000000246 0.000003277 0.000001221 18 6 -0.000001103 0.000001303 0.000000239 19 6 -0.000003210 -0.000005233 -0.000002413 20 6 -0.000001532 -0.000000373 -0.000000418 21 6 -0.000000908 -0.000000305 -0.000000185 22 6 -0.000001447 -0.000001876 -0.000000830 23 6 -0.000002367 -0.000003701 -0.000001697 24 6 -0.000003098 -0.000003744 -0.000001881 25 6 -0.000002536 -0.000002155 -0.000001193 26 6 0.000000133 0.000000858 0.000000274 27 6 -0.000000933 -0.000000466 -0.000000340 28 6 -0.000000676 -0.000000389 -0.000000548 29 6 0.000000099 0.000001145 0.000000548 30 6 0.000001348 0.000002585 0.000001136 31 6 0.000001469 0.000002383 0.000001019 32 1 0.000005582 -0.000005644 -0.000001080 33 1 0.000005831 0.000000756 0.000001158 34 1 -0.000001124 -0.000001000 -0.000000534 35 1 -0.000000006 0.000004077 0.000001445 36 1 -0.000000088 0.000003886 0.000001372 37 1 -0.000000079 0.000001022 0.000000355 38 1 -0.000000946 -0.000001819 -0.000000827 39 1 -0.000003907 -0.000005123 -0.000002448 40 1 -0.000003072 -0.000002236 -0.000001267 41 1 -0.000001806 -0.000001749 -0.000000881 42 1 0.000000145 0.000001261 0.000000464 43 1 0.000002265 0.000003803 0.000001706 44 1 0.000003460 0.000001914 0.000001310 45 1 0.000002624 0.000000052 0.000000393 46 1 -0.000004191 0.000001582 -0.000000058 47 1 -0.000004127 0.000004406 0.000000871 48 1 -0.000003433 0.000003139 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000050 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 6.37D-11 DEPred=-1.36D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.26270722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91679 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00000 0.00002 0.00002 1.23638 D6 -0.85903 -0.00000 0.00000 0.00002 0.00002 -0.85901 D7 -2.94173 0.00000 0.00000 0.00002 0.00002 -2.94171 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 -0.00001 -0.00001 -3.13763 D12 -3.07224 -0.00000 0.00000 -0.00000 -0.00000 -3.07224 D13 0.08153 -0.00000 0.00000 -0.00001 -0.00001 0.08153 D14 -1.35374 -0.00000 0.00000 -0.00002 -0.00002 -1.35377 D15 2.79100 -0.00000 0.00000 -0.00003 -0.00003 2.79097 D16 0.74364 -0.00000 0.00000 -0.00002 -0.00002 0.74361 D17 1.70189 -0.00000 0.00000 -0.00002 -0.00002 1.70187 D18 -0.43656 -0.00000 0.00000 -0.00002 -0.00002 -0.43658 D19 -2.48392 -0.00000 0.00000 -0.00002 -0.00002 -2.48394 D20 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D28 0.01048 -0.00000 0.00000 -0.00000 -0.00000 0.01048 D29 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D30 1.24671 0.00000 0.00000 -0.00001 -0.00001 1.24670 D31 -2.92475 0.00000 0.00000 -0.00001 -0.00001 -2.92476 D32 -0.81384 -0.00000 0.00000 -0.00001 -0.00001 -0.81385 D33 -2.92812 0.00000 0.00000 -0.00000 -0.00000 -2.92812 D34 -0.81639 0.00000 0.00000 -0.00000 -0.00000 -0.81640 D35 1.29452 -0.00000 0.00000 -0.00001 -0.00001 1.29451 D36 -0.84438 0.00000 0.00000 -0.00001 -0.00001 -0.84439 D37 1.26734 0.00000 0.00000 -0.00000 -0.00000 1.26734 D38 -2.90493 -0.00000 0.00000 -0.00001 -0.00001 -2.90493 D39 -0.97872 -0.00000 0.00000 -0.00000 -0.00000 -0.97872 D40 1.14627 -0.00000 0.00000 -0.00000 -0.00000 1.14626 D41 -3.07389 -0.00000 0.00000 -0.00000 -0.00000 -3.07389 D42 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08209 D43 -0.95710 -0.00000 0.00000 -0.00000 -0.00000 -0.95710 D44 1.10593 -0.00000 0.00000 -0.00000 -0.00000 1.10592 D45 1.07497 -0.00000 0.00000 -0.00000 -0.00000 1.07496 D46 -3.08324 -0.00000 0.00000 -0.00000 -0.00000 -3.08324 D47 -1.02021 -0.00000 0.00000 -0.00000 -0.00000 -1.02021 D48 0.08373 0.00000 0.00000 0.00000 0.00000 0.08374 D49 -3.06421 0.00000 0.00000 0.00000 0.00000 -3.06421 D50 2.17269 0.00000 0.00000 0.00000 0.00000 2.17269 D51 -0.97526 0.00000 0.00000 0.00000 0.00000 -0.97526 D52 -2.00757 -0.00000 0.00000 -0.00000 -0.00000 -2.00757 D53 1.12767 -0.00000 0.00000 -0.00000 -0.00000 1.12766 D54 1.01992 0.00000 0.00000 0.00001 0.00001 1.01993 D55 3.11430 0.00000 0.00000 0.00001 0.00001 3.11431 D56 -1.07330 0.00000 0.00000 0.00001 0.00001 -1.07329 D57 -1.10543 0.00000 0.00000 0.00002 0.00002 -1.10542 D58 0.98894 0.00000 0.00000 0.00002 0.00002 0.98896 D59 3.08453 0.00000 0.00000 0.00002 0.00002 3.08455 D60 3.09581 -0.00000 0.00000 0.00001 0.00001 3.09582 D61 -1.09300 -0.00000 0.00000 0.00001 0.00001 -1.09299 D62 1.00258 -0.00000 0.00000 0.00001 0.00001 1.00260 D63 2.29923 -0.00000 0.00000 -0.00005 -0.00005 2.29918 D64 -0.85203 -0.00000 0.00000 -0.00003 -0.00003 -0.85206 D65 -1.84387 -0.00000 0.00000 -0.00005 -0.00005 -1.84392 D66 1.28806 -0.00000 0.00000 -0.00004 -0.00004 1.28803 D67 0.24712 -0.00000 0.00000 -0.00004 -0.00004 0.24708 D68 -2.90413 -0.00000 0.00000 -0.00003 -0.00003 -2.90416 D69 -0.00998 0.00000 0.00000 0.00000 0.00000 -0.00998 D70 3.14004 0.00000 0.00000 0.00001 0.00001 3.14004 D71 3.11391 -0.00000 0.00000 -0.00000 -0.00000 3.11391 D72 -0.01925 0.00000 0.00000 -0.00000 -0.00000 -0.01926 D73 2.94639 -0.00000 0.00000 -0.00001 -0.00001 2.94638 D74 -0.19425 -0.00000 0.00000 -0.00002 -0.00002 -0.19427 D75 -0.20405 -0.00000 0.00000 -0.00002 -0.00002 -0.20406 D76 2.93850 -0.00000 0.00000 -0.00002 -0.00002 2.93848 D77 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D78 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D79 -0.00540 -0.00000 0.00000 -0.00000 -0.00000 -0.00540 D80 3.12208 0.00000 0.00000 -0.00000 -0.00000 3.12208 D81 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D82 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00518 D83 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D84 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D85 0.00458 -0.00000 0.00000 0.00000 0.00000 0.00458 D86 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D87 -3.12309 -0.00000 0.00000 -0.00000 -0.00000 -3.12309 D88 0.01113 -0.00000 0.00000 0.00000 0.00000 0.01113 D89 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D90 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D91 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D92 -3.13520 -0.00000 0.00000 0.00000 0.00000 -3.13520 D93 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D94 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D95 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D96 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.000586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902056 8.102086 6.705083 2 9 0 -1.702577 11.028459 3.033258 3 9 0 2.318849 9.176358 -0.076727 4 8 0 1.178290 8.316419 4.488246 5 7 0 1.080193 11.285413 4.982138 6 7 0 2.363763 11.070305 5.335529 7 7 0 2.163341 13.021405 4.213834 8 7 0 -0.479513 7.325988 6.511640 9 7 0 3.574651 4.013423 12.030580 10 6 0 2.969173 12.138510 4.854053 11 6 0 0.981857 12.445095 4.312191 12 6 0 0.046728 10.313290 5.239719 13 6 0 0.063704 9.133623 4.237824 14 6 0 -1.257050 8.317691 4.394705 15 6 0 -1.259673 7.087758 3.486270 16 6 0 -1.426510 7.894099 5.823192 17 6 0 -2.170208 7.374797 8.071382 18 6 0 -0.876672 7.028134 7.795306 19 6 0 2.819452 4.524322 11.314587 20 6 0 0.069480 6.386038 8.712874 21 6 0 -0.207124 6.275979 10.079608 22 6 0 0.688129 5.664692 10.935348 23 6 0 1.889297 5.153205 10.433603 24 6 0 2.179036 5.260841 9.070826 25 6 0 1.273945 5.871856 8.223248 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220323 9.175156 1.993058 28 6 0 1.315276 9.631998 0.691722 29 6 0 0.419275 10.535657 0.152271 30 6 0 -0.609694 11.000287 0.959582 31 6 0 -0.701808 10.541707 2.258270 32 1 0 4.029076 12.288408 4.976054 33 1 0 0.044310 12.819356 3.936136 34 1 0 0.998556 7.859083 5.327157 35 1 0 -2.084888 8.972549 4.124018 36 1 0 -2.727198 7.231701 8.980925 37 1 0 -1.123429 6.682029 10.483733 38 1 0 0.467974 5.586145 11.989919 39 1 0 3.106829 4.864802 8.684365 40 1 0 1.491694 5.950074 7.168663 41 1 0 1.938788 8.470473 2.379804 42 1 0 0.529075 10.867655 -0.869152 43 1 0 -1.335779 11.712350 0.596508 44 1 0 -0.907797 10.831040 5.207125 45 1 0 0.197750 9.919876 6.242131 46 1 0 -0.407907 6.452239 3.720877 47 1 0 -2.174110 6.514477 3.626850 48 1 0 -1.195154 7.385549 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846102 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648605 4.215631 4.783236 0.000000 5 N 5.381488 3.407047 5.619119 3.011392 0.000000 6 N 6.197972 4.673042 5.734246 3.115626 1.348595 7 N 7.487607 4.506763 5.763461 4.814823 2.185673 8 N 2.551168 5.225257 7.393327 2.797032 4.522068 9 N 9.328763 12.570269 13.221945 9.008059 10.429990 10 C 7.361410 5.135441 5.788770 4.236680 2.076638 11 C 6.298606 3.293738 5.633364 4.137094 1.342893 12 C 3.966364 2.905168 5.892346 2.415086 1.442020 13 C 3.993390 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753271 3.991304 5.464707 2.908131 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300226 17 C 1.712111 6.241043 9.475703 4.993792 5.949912 18 C 2.538531 6.273900 8.763283 4.101121 5.465131 19 C 8.172122 11.460059 12.314791 7.979495 9.425353 20 C 3.975685 7.546542 9.492241 4.775282 6.240497 21 C 4.688789 8.629802 10.860197 6.111145 7.261942 22 C 6.060154 9.845227 11.672911 6.988351 8.196763 23 C 6.749431 10.108673 11.262208 6.771907 8.244822 24 C 6.283861 9.207853 9.951310 5.598043 7.363443 25 C 4.971693 7.898495 8.994507 4.464894 6.312601 26 C 5.203091 2.364142 3.615168 2.348882 2.871535 27 C 6.352060 3.613875 2.343239 2.639159 3.661615 28 C 7.502468 4.066981 1.343607 4.020337 4.603989 29 C 7.739047 3.611813 2.347022 4.929686 4.932196 30 C 6.831199 2.344210 3.602362 4.780325 4.372410 31 C 5.528742 1.356125 4.054720 3.668715 3.338875 32 H 8.279820 6.181729 6.175785 4.913413 3.114795 33 H 6.212953 2.659721 5.877758 4.676236 2.126066 34 H 4.143972 4.754265 5.716673 0.972230 3.444625 35 H 2.843829 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130214 10.549187 6.050919 6.849752 37 H 4.411153 8.645024 11.383948 6.626839 7.504308 38 H 6.754002 10.702889 12.724752 8.014614 9.053477 39 H 7.106635 9.646557 9.796283 5.765443 7.683618 40 H 4.914377 7.286627 7.974258 3.589213 5.780663 41 H 6.502116 4.497759 2.584041 2.246690 3.928513 42 H 8.762994 4.498326 2.586834 5.969255 5.892016 43 H 7.266493 2.557342 4.498978 5.744434 5.025232 44 H 3.697044 2.323003 6.408456 3.345425 2.051629 45 H 3.623186 3.890638 6.706702 2.570729 2.056935 46 H 4.224720 4.805287 5.410898 2.565160 5.211986 47 H 3.539198 4.577197 6.402248 3.902254 5.932043 48 H 4.648337 3.725415 4.679266 3.269536 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846377 6.685982 0.000000 9 N 9.802528 12.009874 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857540 0.000000 11 C 2.201574 1.318223 5.760072 11.721314 2.082555 12 C 2.439447 3.586973 3.289177 9.912132 3.467110 13 C 3.200933 4.418586 2.955142 9.963446 4.225025 14 C 4.644601 5.818652 2.463625 10.008928 5.715821 15 C 5.692954 6.888725 3.133411 10.287247 6.727857 16 C 4.969132 6.462687 1.301350 8.865829 6.186783 17 C 6.457443 8.095956 2.300788 7.744513 7.710863 18 C 5.734987 7.614980 1.376318 6.843998 7.039704 19 C 8.877313 11.092862 6.465355 1.159306 9.986829 20 C 6.213900 8.285754 2.455674 5.377982 7.509305 21 C 7.218123 9.248090 3.729224 4.819468 8.471396 22 C 7.961557 10.073541 4.867494 3.501175 9.170367 23 C 7.824804 10.033404 5.070902 2.586476 9.005109 24 C 6.909157 9.155161 4.228730 3.501990 8.106036 25 C 6.045701 8.245148 2.849337 4.821078 7.314111 26 C 3.629082 4.166225 4.411394 11.314361 4.264344 27 C 4.008885 4.540348 5.169763 11.529883 4.474957 28 C 4.973228 4.961105 6.512326 12.854683 5.132541 29 C 5.561748 5.071193 7.179928 13.913668 5.583715 30 C 5.291054 4.729143 6.659036 13.743799 5.410244 31 C 4.375690 4.264060 5.336798 12.506184 4.771160 32 H 2.094341 2.144582 6.878300 10.883392 1.077380 33 H 3.224491 2.146679 6.089721 12.471078 3.140215 34 H 3.489385 5.407937 1.967709 8.146241 4.735045 35 H 5.065455 5.869305 3.314984 10.914991 6.008310 36 H 7.344500 8.953390 3.340411 7.705258 8.576508 37 H 7.610616 9.502745 4.075148 5.620155 8.843973 38 H 8.828983 10.891504 5.825489 3.482320 10.005501 39 H 7.090495 9.349117 4.862101 3.484374 8.221743 40 H 5.507963 7.693234 2.492083 5.632723 6.770311 41 H 3.959298 4.911728 4.922407 10.755409 4.542917 42 H 6.473424 5.757274 8.248439 14.921767 6.350136 43 H 6.046251 5.200241 7.413646 14.632970 6.069672 44 H 3.282810 3.900797 3.764382 10.636343 4.106706 45 H 2.614771 4.194880 2.694359 8.932849 3.811809 46 H 5.622793 7.071652 2.925222 9.532039 6.709876 47 H 6.653379 7.842075 3.442705 10.484570 7.719400 48 H 5.883880 6.795906 4.133230 11.228407 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437206 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865804 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477746 17 C 7.055136 4.644121 4.772840 3.903955 4.683452 18 C 6.702961 4.263326 4.239465 3.656738 4.326434 19 C 10.730747 8.837656 8.883714 8.882133 9.192008 20 C 7.543912 5.242770 5.251222 4.912998 5.438423 21 C 8.528467 6.307840 6.508910 6.130991 6.725990 22 C 9.482951 7.379774 7.568370 7.321349 7.829931 23 C 9.563827 7.549700 7.587107 7.508779 7.869176 24 C 8.700077 6.689646 6.544538 6.558744 6.808055 25 C 7.654355 5.489430 5.290313 5.200557 5.507867 26 C 3.286684 2.527581 1.516864 2.516092 3.004559 27 C 4.015937 3.635035 2.525563 3.555352 3.568934 28 C 4.597007 4.770497 3.793369 4.696418 4.573075 29 C 4.611657 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384338 3.832071 4.406298 4.702607 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120726 6.636843 7.565519 33 H 1.077257 2.824837 3.698111 4.708377 5.895249 34 H 4.697014 2.633772 1.919648 2.483454 3.013868 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920457 5.584575 5.822667 4.937016 5.689076 37 H 8.702476 6.484983 6.814028 6.306307 7.010539 38 H 10.308092 8.251578 8.534811 8.253746 8.806341 39 H 9.005123 7.135533 6.874240 7.026170 7.143393 40 H 7.113695 4.984617 4.556749 4.566842 4.735437 41 H 4.521886 3.892939 2.721754 3.781077 3.655998 42 H 5.435039 6.152908 5.413376 6.115615 6.037958 43 H 4.440119 5.042628 4.676277 5.094723 5.453748 44 H 2.641377 1.086391 2.182793 2.664381 4.134890 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180244 4.173882 2.771186 2.157545 1.088315 47 H 6.752929 4.686625 3.498718 2.163835 1.088398 48 H 5.817106 4.236183 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261831 6.736604 27 C 4.828743 7.189090 6.532471 10.539372 7.366108 28 C 6.072040 8.467759 7.876906 11.882599 8.742262 29 C 6.522584 8.911160 8.508712 12.903266 9.519749 30 C 5.828404 8.133701 7.910524 12.685554 9.047990 31 C 4.499299 6.780693 6.560072 11.429132 7.715335 32 H 7.056275 8.494454 7.725609 10.095604 8.029956 33 H 5.475624 7.186625 7.019947 11.443362 8.012830 34 H 2.475525 4.219760 3.209161 7.091235 3.807378 35 H 2.117476 4.259316 4.326532 9.774638 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825102 2.719395 2.721822 4.570813 2.155593 38 H 6.851586 5.051159 4.634888 2.667019 3.396711 39 H 6.157444 5.875623 4.619384 2.667692 3.397125 40 H 3.755721 4.031657 2.676574 4.580873 2.144141 41 H 4.849160 7.104816 6.271747 9.807039 6.924374 42 H 7.579830 9.970925 9.580756 13.925775 10.588265 43 H 6.473446 8.682418 8.600893 13.557688 9.809167 44 H 3.045361 4.662968 4.600190 9.537724 5.744858 45 H 2.630114 3.928207 3.453825 7.855898 4.313819 46 H 2.745222 4.783693 4.141541 8.473320 5.015209 47 H 2.699293 4.527034 4.395817 9.380708 5.560381 48 H 3.427760 5.713931 5.375394 10.150834 6.475441 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054905 9.002527 7.889290 6.678366 27 C 8.708336 9.621390 9.373709 8.144679 7.051945 28 C 10.085284 11.002941 10.737473 9.490125 8.418091 29 C 10.820778 11.835258 11.697758 10.510046 9.360671 30 C 10.278911 11.387222 11.410101 10.320394 9.088990 31 C 8.922694 10.050318 10.128467 9.088329 7.828925 32 H 8.952148 9.515710 9.234426 8.341253 7.701114 33 H 8.978933 10.029591 10.217188 9.383669 8.255852 34 H 5.152249 6.030218 5.847306 4.707383 3.523103 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910547 4.235534 5.267109 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289011 9.090318 8.710361 7.424906 6.429670 42 H 11.895412 12.901254 12.738030 11.530911 10.401182 43 H 10.988957 12.147510 12.255282 11.215613 9.954356 44 H 6.706759 7.877225 8.208387 7.448748 6.200847 45 H 5.307366 6.354003 6.568936 5.799449 4.633517 46 H 6.364341 7.339627 7.212858 6.060830 4.841159 47 H 6.750111 7.894853 8.043396 7.082257 5.781775 48 H 7.781487 8.868904 8.852941 7.736314 6.466760 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146372 5.145843 5.725095 6.274685 6.269728 33 H 3.384811 4.294037 4.722375 4.435483 3.549170 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037521 36 H 7.235087 8.257737 9.529633 9.937884 9.111971 37 H 8.324818 9.154256 10.513471 11.134158 10.469991 38 H 10.034886 10.648204 12.030631 12.830820 12.334611 39 H 8.106741 8.179954 9.477244 10.591419 10.541773 40 H 5.850911 6.104235 7.452413 8.450291 8.274852 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433384 5.669107 6.124921 5.452025 46 H 3.360031 3.612585 4.717627 5.485753 5.324492 47 H 3.996326 4.612014 5.523562 5.913395 5.448322 48 H 2.664189 3.039427 3.796013 4.215339 3.950253 31 32 33 34 35 31 C 0.000000 32 H 5.728750 0.000000 33 H 2.925682 4.152312 0.000000 34 H 4.416534 5.378312 5.239259 0.000000 35 H 2.802889 7.007242 4.400762 3.492130 0.000000 36 H 7.762244 9.341119 8.022035 5.255937 5.199294 37 H 9.095775 9.397570 9.049940 5.698995 6.827653 38 H 10.983213 10.334219 10.833386 7.059756 8.936286 39 H 9.382306 8.349373 9.757030 4.968036 8.038922 40 H 7.071528 7.170796 7.728596 2.697896 5.585441 41 H 3.358203 5.068179 4.992394 3.153525 4.414106 42 H 3.376697 6.959524 5.209120 6.904069 5.946089 43 H 2.129267 6.949384 3.779315 6.532674 4.528908 44 H 2.970167 5.152672 2.544665 3.532863 2.452071 45 H 4.131226 4.678884 3.707849 2.392768 3.254883 46 H 4.353085 7.437954 6.386785 2.556851 3.053973 47 H 4.501030 8.581267 6.690931 3.842502 2.509433 48 H 3.199720 7.599719 5.770368 3.655809 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178067 8.845867 10.140855 7.356131 5.430053 42 H 10.993066 12.212216 13.901575 11.573623 9.471838 43 H 9.607846 11.095334 13.061153 11.490827 9.186493 44 H 5.523317 6.715905 8.683776 7.987767 5.781784 45 H 4.825204 5.497304 7.203562 6.323055 4.276924 46 H 5.801274 6.804483 8.360283 6.285661 3.968360 47 H 5.430141 6.938937 8.819485 7.495879 5.128461 48 H 6.718475 8.073492 9.858018 7.989834 5.623876 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181811 6.118639 1.767397 0.000000 46 H 3.373236 6.437562 6.188005 4.651099 4.329902 47 H 4.721968 6.816994 6.074838 4.767970 4.905319 48 H 3.316992 5.104599 4.705755 4.427633 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768786698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370314641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000029 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2725 401. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000004701 0.000001715 2 9 0.000002519 0.000003823 0.000001770 3 9 -0.000001953 -0.000001767 -0.000001038 4 8 -0.000000770 -0.000001197 -0.000000598 5 7 0.000004402 -0.000000864 0.000000207 6 7 0.000003788 -0.000003000 -0.000000546 7 7 0.000006575 -0.000002365 0.000000089 8 7 -0.000001367 0.000001153 0.000000036 9 7 -0.000003495 -0.000006596 -0.000002936 10 6 0.000005181 -0.000004208 -0.000000492 11 6 0.000005157 -0.000000992 0.000000678 12 6 0.000002706 0.000000361 0.000000582 13 6 0.000000062 0.000000792 0.000000239 14 6 -0.000000894 0.000002693 0.000000799 15 6 -0.000003338 0.000003049 0.000000725 16 6 -0.000000547 0.000002520 0.000000893 17 6 -0.000000602 0.000003262 0.000000975 18 6 -0.000000969 0.000001316 0.000000319 19 6 -0.000002911 -0.000005284 -0.000002485 20 6 -0.000001495 -0.000000445 -0.000000263 21 6 -0.000001011 -0.000000308 -0.000000236 22 6 -0.000001253 -0.000001999 -0.000001052 23 6 -0.000002461 -0.000003657 -0.000001675 24 6 -0.000003070 -0.000003779 -0.000001583 25 6 -0.000002501 -0.000002194 -0.000001172 26 6 0.000000544 0.000000776 0.000000479 27 6 -0.000000797 -0.000000613 -0.000000435 28 6 -0.000001180 -0.000000331 0.000000075 29 6 0.000000345 0.000001185 0.000000357 30 6 0.000001388 0.000002628 0.000001000 31 6 0.000001089 0.000002533 0.000001121 32 1 0.000005607 -0.000005584 -0.000001179 33 1 0.000005760 0.000000977 0.000001284 34 1 -0.000001105 -0.000000986 -0.000000549 35 1 -0.000000087 0.000004118 0.000001448 36 1 -0.000000018 0.000003877 0.000001398 37 1 -0.000000088 0.000001013 0.000000338 38 1 -0.000000980 -0.000001828 -0.000000774 39 1 -0.000003929 -0.000005045 -0.000002443 40 1 -0.000003041 -0.000002180 -0.000001319 41 1 -0.000001822 -0.000001687 -0.000000921 42 1 0.000000124 0.000001273 0.000000483 43 1 0.000002257 0.000003803 0.000001745 44 1 0.000003383 0.000002096 0.000001197 45 1 0.000002579 -0.000000038 0.000000445 46 1 -0.000004164 0.000001584 -0.000000150 47 1 -0.000004150 0.000004301 0.000000922 48 1 -0.000003449 0.000003112 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000088 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.41D-11 DEPred=-2.00D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.74538164D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29942 0.70058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 0.00000 2.23801 A6 1.78447 0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 -0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 0.00000 1.94157 A28 1.91679 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 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2.07452 -0.00000 -0.00000 0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A75 2.06285 -0.00000 -0.00000 0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 -0.00000 0.00000 -0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D2 3.13317 -0.00000 -0.00001 -0.00000 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 -0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 -0.00000 -0.00000 -0.00000 -3.12019 D5 1.23638 0.00000 -0.00001 0.00000 -0.00001 1.23637 D6 -0.85901 -0.00000 -0.00001 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0.00449 D116 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.472958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102046 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318829 9.176360 -0.076741 4 8 0 1.178284 8.316396 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363789 11.070269 5.335497 7 7 0 2.163360 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013480 12.030608 10 6 0 2.969198 12.138475 4.854025 11 6 0 0.981873 12.445087 4.312211 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170224 7.374759 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819460 4.524367 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207147 6.275952 10.079602 22 6 0 0.688110 5.664679 10.935349 23 6 0 1.889300 5.153234 10.433616 24 6 0 2.179058 5.260896 9.070846 25 6 0 1.273964 5.871896 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691717 29 6 0 0.419270 10.535676 0.152277 30 6 0 -0.609691 11.000309 0.959596 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029105 12.288361 4.976004 33 1 0 0.044322 12.819366 3.936184 34 1 0 0.998555 7.859066 5.327145 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727219 7.231648 8.980904 37 1 0 -1.123470 6.681969 10.483718 38 1 0 0.467940 5.586112 11.989915 39 1 0 3.106870 4.864890 8.684394 40 1 0 1.491728 5.950134 7.168681 41 1 0 1.938773 8.470459 2.379787 42 1 0 0.529068 10.867681 -0.869144 43 1 0 -1.335772 11.712382 0.596531 44 1 0 -0.907777 10.831032 5.207139 45 1 0 0.197773 9.919854 6.242131 46 1 0 -0.407927 6.452240 3.720854 47 1 0 -2.174131 6.514485 3.626849 48 1 0 -1.195186 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381523 3.407040 5.619114 3.011396 0.000000 6 N 6.198012 4.673028 5.734216 3.115621 1.348595 7 N 7.487640 4.506752 5.763461 4.814833 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522056 9 N 9.328763 12.570251 13.221964 9.008061 10.429953 10 C 7.361449 5.135426 5.788745 4.236681 2.076638 11 C 6.298635 3.293733 5.633376 4.137106 1.342893 12 C 3.966395 2.905167 5.892344 2.415087 1.442020 13 C 3.993403 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241049 9.475708 4.993803 5.949937 18 C 2.538531 6.273897 8.763290 4.101128 5.465134 19 C 8.172122 11.460041 12.314808 7.979497 9.425319 20 C 3.975686 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629799 10.860213 6.111160 7.261952 22 C 6.060153 9.845220 11.672929 6.988363 8.196762 23 C 6.749431 10.108658 11.262223 6.771910 8.244794 24 C 6.283862 9.207833 9.951319 5.598035 7.363394 25 C 4.971696 7.898478 8.994513 4.464885 6.312557 26 C 5.203100 2.364143 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780324 4.372401 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279862 6.181711 6.175746 4.913411 3.114795 33 H 6.212975 2.659727 5.877792 4.676255 2.126066 34 H 4.143984 4.754264 5.716675 0.972230 3.444621 35 H 2.843828 2.358537 6.089393 3.348357 4.012909 36 H 2.442867 7.130222 10.549192 6.050931 6.849783 37 H 4.411150 8.645029 11.383967 6.626862 7.504341 38 H 6.754000 10.702885 12.724773 8.014632 9.053488 39 H 7.106637 9.646531 9.796289 5.765426 7.683548 40 H 4.914381 7.286605 7.974257 3.589187 5.780598 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586834 5.969254 5.892006 43 H 7.266502 2.557343 4.498978 5.744434 5.025221 44 H 3.697075 2.323004 6.408457 3.345426 2.051628 45 H 3.623227 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805285 5.410893 2.565153 5.211983 47 H 3.539164 4.577204 6.402253 3.902250 5.932043 48 H 4.648316 3.725417 4.679274 3.269540 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802499 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721271 2.082555 12 C 2.439447 3.586973 3.289161 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287276 6.727851 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457480 8.095981 2.300788 7.744513 7.710898 18 C 5.735000 7.614984 1.376318 6.843998 7.039716 19 C 8.877287 11.092825 6.465356 1.159306 9.986800 20 C 6.213902 8.285745 2.455675 5.377983 7.509304 21 C 7.218152 9.248103 3.729225 4.819468 8.471423 22 C 7.961573 10.073542 4.867495 3.501175 9.170382 23 C 7.824785 10.033375 5.070903 2.586476 9.005088 24 C 6.909107 9.155108 4.228731 3.501991 8.105985 25 C 6.045658 8.245104 2.849338 4.821079 7.314067 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008861 4.540350 5.169765 11.529891 4.474939 28 C 4.973199 4.961102 6.512329 12.854693 5.132515 29 C 5.561718 5.071183 7.179929 13.913672 5.583685 30 C 5.291029 4.729130 6.659035 13.743794 5.410218 31 C 4.375670 4.264051 5.336795 12.506176 4.771141 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089707 12.471030 3.140215 34 H 3.489377 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344546 8.953423 3.340411 7.705257 8.576553 37 H 7.610672 9.502783 4.075150 5.620154 8.844028 38 H 8.829014 10.891518 5.825491 3.482319 10.005532 39 H 7.090417 9.349040 4.862102 3.484375 8.221662 40 H 5.507888 7.693167 2.492084 5.632723 6.770237 41 H 3.959277 4.911735 4.922411 10.755423 4.542904 42 H 6.473393 5.757263 8.248441 14.921773 6.350104 43 H 6.046227 5.200224 7.413644 14.632961 6.069644 44 H 3.282812 3.900794 3.764364 10.636305 4.106706 45 H 2.614778 4.194881 2.694341 8.932809 3.811813 46 H 5.622781 7.071652 2.925244 9.532080 6.709867 47 H 6.653372 7.842078 3.442715 10.484598 7.719396 48 H 5.883873 6.795911 4.133244 11.228441 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055154 4.644140 4.772849 3.903954 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837626 8.883708 8.882137 9.192034 20 C 7.543898 5.242757 5.251221 4.913001 5.438437 21 C 8.528470 6.307842 6.508917 6.130994 6.725997 22 C 9.482942 7.379767 7.568374 7.321352 7.829943 23 C 9.563794 7.549673 7.587102 7.508783 7.869200 24 C 8.700026 6.689604 6.544525 6.558749 6.808086 25 C 7.654310 5.489391 5.290300 5.200561 5.507896 26 C 3.286692 2.527580 1.516864 2.516092 3.004560 27 C 4.015949 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077258 2.824838 3.698125 4.708384 5.895264 34 H 4.697016 2.633766 1.919647 2.483457 3.013875 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920480 5.584599 5.822677 4.937015 5.689063 37 H 8.702499 6.485004 6.814043 6.306309 7.010536 38 H 10.308094 8.251580 8.534820 8.253749 8.806349 39 H 9.005053 7.135477 6.874218 7.026175 7.143432 40 H 7.113634 4.984561 4.556724 4.566847 4.735476 41 H 4.521901 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532476 10.539379 7.366114 28 C 6.072041 8.467764 7.876911 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056282 8.494495 7.725626 10.095580 8.029962 33 H 5.475625 7.186633 7.019939 11.443318 8.012810 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682423 8.600893 13.557680 9.809164 44 H 3.045361 4.662981 4.600182 9.537687 5.744839 45 H 2.630120 3.928234 3.453825 7.855860 4.313803 46 H 2.745225 4.783690 4.141555 8.473359 5.015233 47 H 2.699288 4.527011 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375400 10.150865 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054910 9.002525 7.889281 6.678357 27 C 8.708349 9.621402 9.373716 8.144679 7.051944 28 C 10.085296 11.002954 10.737481 9.490128 8.418092 29 C 10.820787 11.835266 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320386 9.088983 31 C 8.922697 10.050318 10.128461 9.088317 7.828914 32 H 8.952184 9.515734 9.234410 8.341203 7.701072 33 H 8.978924 10.029572 10.217150 9.383619 8.255809 34 H 5.152263 6.030229 5.847308 4.707375 3.523093 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710373 7.424911 6.429673 42 H 11.895421 12.901263 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255275 11.215601 9.954346 44 H 6.706752 7.877210 8.208355 7.448704 6.200807 45 H 5.307369 6.353994 6.568902 5.799397 4.633468 46 H 6.364359 7.339651 7.212894 6.060875 4.841201 47 H 6.750107 7.894857 8.043418 7.082291 5.781807 48 H 7.781496 8.868920 8.852969 7.736349 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725058 6.274645 6.269693 33 H 3.384836 4.294069 4.722408 4.435513 3.549194 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324832 9.154274 10.513487 11.134171 10.470001 38 H 10.034895 10.648220 12.030647 12.830831 12.334616 39 H 8.106727 8.179948 9.477242 10.591413 10.541760 40 H 5.850895 6.104226 7.452407 8.450283 8.274839 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485749 5.324489 47 H 3.996330 4.612016 5.523568 5.913405 5.448333 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728725 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378307 5.239265 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341172 8.022046 5.255949 5.199292 37 H 9.095784 9.397636 9.049948 5.699017 6.827651 38 H 10.983217 10.334263 10.833374 7.059772 8.936284 39 H 9.382288 8.349287 9.756966 4.968019 8.038922 40 H 7.071511 7.170721 7.728542 2.697869 5.585442 41 H 3.358203 5.068157 4.992425 3.153527 4.414106 42 H 3.376697 6.959480 5.209149 6.904070 5.946091 43 H 2.129267 6.949349 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254887 46 H 4.353082 7.437941 6.386797 2.556857 3.053972 47 H 4.501038 8.581260 6.690945 3.842505 2.509436 48 H 3.199725 7.599710 5.770390 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140876 7.356130 5.430046 42 H 10.993071 12.212229 13.901586 11.573619 9.471833 43 H 9.607852 11.095341 13.061154 11.490811 9.186480 44 H 5.523335 6.715915 8.683768 7.987712 5.781732 45 H 4.825236 5.497330 7.203563 6.322986 4.276855 46 H 5.801269 6.804491 8.360304 6.285714 3.968414 47 H 5.430114 6.938919 8.819483 7.495926 5.128508 48 H 6.718462 8.073491 9.858030 7.989878 5.623916 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188003 4.651097 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905320 48 H 3.316999 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769487166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371015128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000018 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004729 0.000001677 2 9 0.000002598 0.000003744 0.000001710 3 9 -0.000002008 -0.000001736 -0.000000972 4 8 -0.000000870 -0.000001076 -0.000000491 5 7 0.000003820 -0.000000978 0.000000226 6 7 0.000003933 -0.000003191 -0.000000427 7 7 0.000006203 -0.000002611 0.000000112 8 7 -0.000001300 0.000000997 0.000000129 9 7 -0.000003325 -0.000006699 -0.000002878 10 6 0.000005354 -0.000003805 -0.000000617 11 6 0.000005562 -0.000000737 0.000000590 12 6 0.000002653 0.000000467 0.000000597 13 6 0.000000273 0.000000810 0.000000245 14 6 -0.000000907 0.000002748 0.000000850 15 6 -0.000003338 0.000002965 0.000000514 16 6 -0.000000824 0.000002669 0.000000776 17 6 -0.000000288 0.000003253 0.000001126 18 6 -0.000001063 0.000001285 0.000000372 19 6 -0.000003084 -0.000005236 -0.000002465 20 6 -0.000001531 -0.000000372 -0.000000434 21 6 -0.000000893 -0.000000316 -0.000000211 22 6 -0.000001352 -0.000001924 -0.000000910 23 6 -0.000002495 -0.000003660 -0.000001615 24 6 -0.000003091 -0.000003768 -0.000001810 25 6 -0.000002589 -0.000002152 -0.000001186 26 6 0.000000126 0.000000983 0.000000305 27 6 -0.000000992 -0.000000498 -0.000000210 28 6 -0.000000909 -0.000000326 -0.000000338 29 6 0.000000142 0.000001216 0.000000441 30 6 0.000001319 0.000002548 0.000001277 31 6 0.000001495 0.000002296 0.000001061 32 1 0.000005583 -0.000005634 -0.000001101 33 1 0.000005898 0.000000800 0.000001247 34 1 -0.000001096 -0.000001004 -0.000000542 35 1 -0.000000022 0.000004061 0.000001465 36 1 -0.000000055 0.000003890 0.000001382 37 1 -0.000000090 0.000001046 0.000000355 38 1 -0.000000946 -0.000001807 -0.000000834 39 1 -0.000003902 -0.000005121 -0.000002453 40 1 -0.000003059 -0.000002231 -0.000001281 41 1 -0.000001761 -0.000001749 -0.000000898 42 1 0.000000144 0.000001259 0.000000462 43 1 0.000002262 0.000003800 0.000001700 44 1 0.000003497 0.000001979 0.000001272 45 1 0.000002613 0.000000031 0.000000411 46 1 -0.000004189 0.000001584 -0.000000102 47 1 -0.000004131 0.000004359 0.000000891 48 1 -0.000003440 0.000003114 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.77D-11 DEPred=-5.47D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.93913766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75348 0.24652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.873468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102055 6.705071 2 9 0 -1.702568 11.028470 3.033273 3 9 0 2.318833 9.176361 -0.076739 4 8 0 1.178286 8.316401 4.488232 5 7 0 1.080209 11.285397 4.982138 6 7 0 2.363783 11.070277 5.335504 7 7 0 2.163355 13.021392 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013468 12.030602 10 6 0 2.969192 12.138483 4.854032 11 6 0 0.981869 12.445089 4.312208 12 6 0 0.046741 10.313277 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257054 8.317691 4.394703 15 6 0 -1.259688 7.087762 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170220 7.374768 8.071370 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819458 4.524358 11.314603 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207140 6.275961 10.079603 22 6 0 0.688116 5.664685 10.935349 23 6 0 1.889299 5.153228 10.433613 24 6 0 2.179052 5.260881 9.070841 25 6 0 1.273958 5.871885 8.223258 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419271 10.535673 0.152276 30 6 0 -0.609692 11.000305 0.959593 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029098 12.288372 4.976016 33 1 0 0.044318 12.819364 3.936175 34 1 0 0.998555 7.859069 5.327146 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727214 7.231661 8.980909 37 1 0 -1.123458 6.681988 10.483722 38 1 0 0.467949 5.586125 11.989916 39 1 0 3.106858 4.864865 8.684387 40 1 0 1.491718 5.950116 7.168676 41 1 0 1.938777 8.470463 2.379790 42 1 0 0.529070 10.867677 -0.869146 43 1 0 -1.335774 11.712376 0.596526 44 1 0 -0.907782 10.831033 5.207137 45 1 0 0.197768 9.919857 6.242131 46 1 0 -0.407921 6.452240 3.720859 47 1 0 -2.174125 6.514481 3.626850 48 1 0 -1.195178 7.385557 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381514 3.407041 5.619115 3.011395 0.000000 6 N 6.198002 4.673031 5.734223 3.115622 1.348595 7 N 7.487632 4.506754 5.763461 4.814831 2.185673 8 N 2.551168 5.225251 7.393331 2.797033 4.522059 9 N 9.328763 12.570254 13.221961 9.008061 10.429961 10 C 7.361440 5.135430 5.788750 4.236681 2.076638 11 C 6.298627 3.293734 5.633374 4.137104 1.342893 12 C 3.966387 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753256 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241047 9.475707 4.993801 5.949930 18 C 2.538531 6.273897 8.763289 4.101127 5.465133 19 C 8.172122 11.460045 12.314805 7.979497 9.425326 20 C 3.975685 7.546535 9.492250 4.775286 6.240489 21 C 4.688788 8.629798 10.860210 6.111156 7.261947 22 C 6.060153 9.845220 11.672925 6.988360 8.196760 23 C 6.749431 10.108661 11.262220 6.771910 8.244800 24 C 6.283862 9.207838 9.951318 5.598038 7.363406 25 C 4.971695 7.898482 8.994513 4.464888 6.312568 26 C 5.203098 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831204 2.344210 3.602362 4.780324 4.372403 31 C 5.528749 1.356124 4.054720 3.668715 3.338869 32 H 8.279852 6.181715 6.175755 4.913412 3.114795 33 H 6.212968 2.659726 5.877785 4.676251 2.126066 34 H 4.143982 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050928 6.849775 37 H 4.411150 8.645025 11.383962 6.626856 7.504329 38 H 6.754000 10.702884 12.724768 8.014627 9.053482 39 H 7.106637 9.646538 9.796290 5.765431 7.683566 40 H 4.914380 7.286611 7.974260 3.589195 5.780616 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266499 2.557342 4.498979 5.744434 5.025223 44 H 3.697067 2.323004 6.408457 3.345426 2.051628 45 H 3.623217 3.890638 6.706699 2.570729 2.056936 46 H 4.224711 4.805286 5.410894 2.565153 5.211983 47 H 3.539172 4.577204 6.402253 3.902250 5.932043 48 H 4.648321 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802505 12.009840 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857514 0.000000 11 C 2.201574 1.318223 5.760062 11.721279 2.082555 12 C 2.439447 3.586973 3.289165 9.912106 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225022 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133420 10.287269 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186788 17 C 6.457471 8.095974 2.300788 7.744513 7.710889 18 C 5.734997 7.614982 1.376318 6.843998 7.039713 19 C 8.877292 11.092832 6.465356 1.159306 9.986806 20 C 6.213901 8.285746 2.455675 5.377982 7.509304 21 C 7.218143 9.248097 3.729225 4.819467 8.471414 22 C 7.961567 10.073539 4.867495 3.501174 9.170376 23 C 7.824789 10.033380 5.070903 2.586476 9.005092 24 C 6.909120 9.155122 4.228731 3.501991 8.105998 25 C 6.045669 8.245116 2.849338 4.821079 7.314079 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008866 4.540350 5.169765 11.529890 4.474943 28 C 4.973205 4.961103 6.512329 12.854691 5.132521 29 C 5.561725 5.071185 7.179929 13.913671 5.583692 30 C 5.291034 4.729133 6.659035 13.743795 5.410224 31 C 4.375674 4.264053 5.336796 12.506177 4.771145 32 H 2.094341 2.144582 6.878296 10.883369 1.077380 33 H 3.224491 2.146679 6.089710 12.471040 3.140215 34 H 3.489379 5.407938 1.967711 8.146243 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344535 8.953414 3.340411 7.705257 8.576541 37 H 7.610655 9.502769 4.075149 5.620154 8.844011 38 H 8.829004 10.891510 5.825490 3.482319 10.005521 39 H 7.090438 9.349061 4.862102 3.484375 8.221684 40 H 5.507909 7.693186 2.492084 5.632723 6.770258 41 H 3.959281 4.911733 4.922411 10.755421 4.542907 42 H 6.473399 5.757265 8.248441 14.921772 6.350111 43 H 6.046232 5.200228 7.413644 14.632963 6.069650 44 H 3.282811 3.900794 3.764367 10.636312 4.106706 45 H 2.614777 4.194881 2.694344 8.932817 3.811812 46 H 5.622783 7.071651 2.925239 9.532071 6.709869 47 H 6.653374 7.842078 3.442712 10.484590 7.719397 48 H 5.883875 6.795911 4.133240 11.228433 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499574 2.477745 17 C 7.055149 4.644135 4.772847 3.903955 4.683444 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730715 8.837632 8.883709 8.882136 9.192028 20 C 7.543900 5.242759 5.251221 4.913000 5.438433 21 C 8.528466 6.307839 6.508915 6.130993 6.725995 22 C 9.482941 7.379766 7.568372 7.321351 7.829940 23 C 9.563800 7.549679 7.587103 7.508782 7.869194 24 C 8.700039 6.689614 6.544529 6.558748 6.808078 25 C 7.654322 5.489401 5.290304 5.200560 5.507888 26 C 3.286691 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697015 2.633767 1.919647 2.483457 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920473 5.584592 5.822675 4.937015 5.689066 37 H 8.702489 6.484995 6.814038 6.306308 7.010537 38 H 10.308089 8.251577 8.534817 8.253748 8.806347 39 H 9.005072 7.135491 6.874225 7.026174 7.143422 40 H 7.113651 4.984576 4.556732 4.566846 4.735465 41 H 4.521898 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261829 6.736605 27 C 4.828744 7.189095 6.532475 10.539378 7.366113 28 C 6.072041 8.467763 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508715 12.903269 9.519752 30 C 5.828406 8.133704 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715332 32 H 7.056280 8.494485 7.725622 10.095585 8.029961 33 H 5.475624 7.186629 7.019940 11.443326 8.012813 34 H 2.475529 4.219769 3.209168 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557681 9.809165 44 H 3.045360 4.662977 4.600183 9.537694 5.744843 45 H 2.630119 3.928227 3.453824 7.855867 4.313805 46 H 2.745225 4.783692 4.141552 8.473350 5.015227 47 H 2.699288 4.527016 4.395814 9.380726 5.560386 48 H 3.427760 5.713923 5.375399 10.150857 6.475452 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002526 7.889284 6.678360 27 C 8.708346 9.621399 9.373715 8.144680 7.051946 28 C 10.085293 11.002951 10.737480 9.490129 8.418093 29 C 10.820784 11.835264 11.697761 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088985 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952174 9.515726 9.234414 8.341216 7.701083 33 H 8.978923 10.029573 10.217157 9.383631 8.255820 34 H 5.152260 6.030227 5.847308 4.707378 3.523097 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910544 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090332 8.710371 7.424912 6.429674 42 H 11.895418 12.901261 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255276 11.215605 9.954349 44 H 6.706751 7.877211 8.208361 7.448714 6.200817 45 H 5.307365 6.353993 6.568909 5.799409 4.633479 46 H 6.364355 7.339646 7.212886 6.060864 4.841191 47 H 6.750108 7.894856 8.043411 7.082281 5.781797 48 H 7.781494 8.868916 8.852962 7.736341 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725067 6.274654 6.269701 33 H 3.384831 4.294063 4.722402 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111975 37 H 8.324827 9.154269 10.513482 11.134167 10.469997 38 H 10.034892 10.648216 12.030643 12.830827 12.334613 39 H 8.106732 8.179951 9.477245 10.591416 10.541765 40 H 5.850901 6.104230 7.452410 8.450287 8.274844 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485751 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341159 8.022042 5.255947 5.199292 37 H 9.095780 9.397617 9.049942 5.699011 6.827651 38 H 10.983214 10.334249 10.833372 7.059768 8.936284 39 H 9.382293 8.349311 9.756982 4.968024 8.038922 40 H 7.071517 7.170743 7.728557 2.697878 5.585442 41 H 3.358203 5.068162 4.992419 3.153526 4.414106 42 H 3.376697 6.959489 5.209143 6.904069 5.946091 43 H 2.129267 6.949356 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353083 7.437943 6.386795 2.556855 3.053972 47 H 4.501037 8.581261 6.690943 3.842503 2.509436 48 H 3.199726 7.599713 5.770387 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845882 10.140871 7.356133 5.430050 42 H 10.993069 12.212225 13.901583 11.573622 9.471836 43 H 9.607850 11.095337 13.061152 11.490816 9.186485 44 H 5.523329 6.715909 8.683766 7.987725 5.781746 45 H 4.825228 5.497320 7.203560 6.323003 4.276873 46 H 5.801271 6.804490 8.360300 6.285701 3.968400 47 H 5.430120 6.938923 8.819483 7.495912 5.128494 48 H 6.718465 8.073492 9.858027 7.989867 5.623906 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817005 6.074850 4.767971 4.905320 48 H 3.316998 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769577261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371105222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004721 0.000001691 2 9 0.000002528 0.000003775 0.000001764 3 9 -0.000002078 -0.000001707 -0.000000921 4 8 -0.000000851 -0.000001073 -0.000000529 5 7 0.000004095 -0.000001064 0.000000286 6 7 0.000003887 -0.000003114 -0.000000517 7 7 0.000006331 -0.000002517 0.000000093 8 7 -0.000001259 0.000001009 0.000000160 9 7 -0.000003398 -0.000006642 -0.000002933 10 6 0.000005257 -0.000003987 -0.000000551 11 6 0.000005434 -0.000000706 0.000000620 12 6 0.000002665 0.000000516 0.000000603 13 6 0.000000266 0.000000693 0.000000325 14 6 -0.000000913 0.000002739 0.000000833 15 6 -0.000003323 0.000002967 0.000000527 16 6 -0.000000770 0.000002647 0.000000848 17 6 -0.000000356 0.000003253 0.000001091 18 6 -0.000001017 0.000001308 0.000000288 19 6 -0.000002862 -0.000005386 -0.000002271 20 6 -0.000001516 -0.000000398 -0.000000369 21 6 -0.000000964 -0.000000288 -0.000000278 22 6 -0.000001479 -0.000001876 -0.000000891 23 6 -0.000002487 -0.000003639 -0.000001733 24 6 -0.000003061 -0.000003747 -0.000001888 25 6 -0.000002599 -0.000002133 -0.000001184 26 6 0.000000304 0.000000830 0.000000369 27 6 -0.000000880 -0.000000528 -0.000000374 28 6 -0.000000913 -0.000000358 -0.000000247 29 6 0.000000199 0.000001166 0.000000452 30 6 0.000001364 0.000002599 0.000001084 31 6 0.000001316 0.000002449 0.000001084 32 1 0.000005584 -0.000005626 -0.000001122 33 1 0.000005811 0.000000840 0.000001212 34 1 -0.000001113 -0.000000995 -0.000000531 35 1 -0.000000048 0.000004104 0.000001446 36 1 -0.000000058 0.000003887 0.000001376 37 1 -0.000000071 0.000001011 0.000000348 38 1 -0.000000951 -0.000001833 -0.000000777 39 1 -0.000003892 -0.000005105 -0.000002438 40 1 -0.000003054 -0.000002217 -0.000001271 41 1 -0.000001801 -0.000001727 -0.000000906 42 1 0.000000134 0.000001265 0.000000474 43 1 0.000002263 0.000003801 0.000001718 44 1 0.000003427 0.000002000 0.000001259 45 1 0.000002601 0.000000015 0.000000424 46 1 -0.000004184 0.000001585 -0.000000099 47 1 -0.000004143 0.000004355 0.000000894 48 1 -0.000003444 0.000003129 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000019 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.50D-11 DEPred=-4.87D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.66778354D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 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-0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.279687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102034 6.705063 2 9 0 -1.702562 11.028479 3.033283 3 9 0 2.318822 9.176360 -0.076746 4 8 0 1.178283 8.316390 4.488225 5 7 0 1.080220 11.285388 4.982136 6 7 0 2.363797 11.070258 5.335488 7 7 0 2.163367 13.021383 4.213839 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574664 4.013497 12.030616 10 6 0 2.969207 12.138464 4.854017 11 6 0 0.981879 12.445085 4.312216 12 6 0 0.046750 10.313270 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257057 8.317693 4.394703 15 6 0 -1.259699 7.087766 3.486259 16 6 0 -1.426515 7.894090 5.823187 17 6 0 -2.170229 7.374747 8.071363 18 6 0 -0.876682 7.028116 7.795299 19 6 0 2.819463 4.524381 11.314614 20 6 0 0.069475 6.386037 8.712874 21 6 0 -0.207155 6.275942 10.079600 22 6 0 0.688103 5.664674 10.935349 23 6 0 1.889301 5.153243 10.433621 24 6 0 2.179066 5.260915 9.070852 25 6 0 1.273970 5.871910 8.223266 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220309 9.175150 1.993046 28 6 0 1.315259 9.632005 0.691715 29 6 0 0.419267 10.535681 0.152278 30 6 0 -0.609691 11.000315 0.959600 31 6 0 -0.701803 10.541723 2.258283 32 1 0 4.029115 12.288347 4.975990 33 1 0 0.044327 12.819368 3.936198 34 1 0 0.998555 7.859062 5.327141 35 1 0 -2.084890 8.972561 4.124027 36 1 0 -2.727226 7.231632 8.980898 37 1 0 -1.123484 6.681948 10.483713 38 1 0 0.467928 5.586099 11.989913 39 1 0 3.106883 4.864919 8.684403 40 1 0 1.491740 5.950156 7.168687 41 1 0 1.938768 8.470455 2.379781 42 1 0 0.529065 10.867688 -0.869142 43 1 0 -1.335770 11.712391 0.596538 44 1 0 -0.907771 10.831030 5.207144 45 1 0 0.197780 9.919847 6.242131 46 1 0 -0.407933 6.452241 3.720848 47 1 0 -2.174138 6.514488 3.626849 48 1 0 -1.195196 7.385564 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648619 4.215631 4.783235 0.000000 5 N 5.381534 3.407038 5.619113 3.011397 0.000000 6 N 6.198025 4.673025 5.734208 3.115620 1.348595 7 N 7.487651 4.506749 5.763461 4.814835 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522052 9 N 9.328763 12.570246 13.221970 9.008063 10.429943 10 C 7.361462 5.135422 5.788738 4.236681 2.076638 11 C 6.298644 3.293732 5.633380 4.137109 1.342893 12 C 3.966405 2.905167 5.892344 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753244 3.991307 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949945 18 C 2.538531 6.273896 8.763292 4.101130 5.465135 19 C 8.172122 11.460037 12.314813 7.979498 9.425309 20 C 3.975686 7.546532 9.492254 4.775289 6.240485 21 C 4.688787 8.629799 10.860218 6.111165 7.261957 22 C 6.060152 9.845219 11.672935 6.988368 8.196763 23 C 6.749431 10.108654 11.262227 6.771911 8.244786 24 C 6.283863 9.207827 9.951321 5.598033 7.363378 25 C 4.971696 7.898472 8.994515 4.464882 6.312543 26 C 5.203103 2.364142 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343239 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603981 29 C 7.739054 3.611814 2.347022 4.929684 4.932185 30 C 6.831209 2.344210 3.602362 4.780324 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279875 6.181707 6.175735 4.913410 3.114795 33 H 6.212983 2.659729 5.877802 4.676260 2.126067 34 H 4.143988 4.754263 5.716675 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130225 10.549193 6.050935 6.849794 37 H 4.411149 8.645031 11.383973 6.626870 7.504353 38 H 6.753999 10.702885 12.724781 8.014638 9.053493 39 H 7.106638 9.646522 9.796290 5.765420 7.683525 40 H 4.914382 7.286597 7.974256 3.589178 5.780576 41 H 6.502121 4.497759 2.584041 2.246688 3.928512 42 H 8.763000 4.498326 2.586835 5.969253 5.892004 43 H 7.266504 2.557343 4.498979 5.744433 5.025218 44 H 3.697085 2.323004 6.408457 3.345426 2.051628 45 H 3.623240 3.890639 6.706698 2.570729 2.056936 46 H 4.224702 4.805285 5.410890 2.565151 5.211982 47 H 3.539152 4.577207 6.402255 3.902248 5.932043 48 H 4.648310 3.725418 4.679276 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685969 0.000000 9 N 9.802490 12.009819 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857497 0.000000 11 C 2.201574 1.318223 5.760055 11.721258 2.082555 12 C 2.439447 3.586974 3.289157 9.912091 3.467110 13 C 3.200923 4.418589 2.955136 9.963438 4.225020 14 C 4.644595 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133428 10.287285 6.727850 16 C 4.969140 6.462693 1.301349 8.865831 6.186791 17 C 6.457492 8.095989 2.300788 7.744513 7.710909 18 C 5.735004 7.614985 1.376318 6.843999 7.039720 19 C 8.877279 11.092813 6.465357 1.159305 9.986791 20 C 6.213902 8.285742 2.455675 5.377983 7.509304 21 C 7.218161 9.248108 3.729226 4.819467 8.471432 22 C 7.961578 10.073543 4.867496 3.501174 9.170387 23 C 7.824779 10.033366 5.070904 2.586476 9.005082 24 C 6.909091 9.155091 4.228731 3.501991 8.105967 25 C 6.045643 8.245089 2.849338 4.821079 7.314052 26 C 3.629057 4.166223 4.411392 11.314359 4.264325 27 C 4.008854 4.540351 5.169765 11.529894 4.474934 28 C 4.973191 4.961101 6.512330 12.854696 5.132508 29 C 5.561711 5.071180 7.179930 13.913674 5.583677 30 C 5.291022 4.729126 6.659034 13.743793 5.410211 31 C 4.375664 4.264049 5.336794 12.506174 4.771135 32 H 2.094341 2.144582 6.878293 10.883354 1.077380 33 H 3.224491 2.146679 6.089703 12.471016 3.140215 34 H 3.489374 5.407937 1.967712 8.146243 4.735040 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344561 8.953434 3.340411 7.705257 8.576567 37 H 7.610690 9.502797 4.075150 5.620154 8.844047 38 H 8.829025 10.891524 5.825492 3.482318 10.005544 39 H 7.090390 9.349014 4.862102 3.484376 8.221634 40 H 5.507862 7.693144 2.492084 5.632723 6.770212 41 H 3.959271 4.911736 4.922413 10.755428 4.542900 42 H 6.473385 5.757259 8.248441 14.921775 6.350096 43 H 6.046220 5.200220 7.413643 14.632959 6.069637 44 H 3.282812 3.900793 3.764358 10.636293 4.106706 45 H 2.614780 4.194881 2.694335 8.932797 3.811814 46 H 5.622777 7.071651 2.925250 9.532093 6.709864 47 H 6.653370 7.842078 3.442718 10.484606 7.719394 48 H 5.883871 6.795913 4.133248 11.228452 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055161 4.644147 4.772852 3.903954 4.683438 18 C 6.702959 4.263324 4.239469 3.656740 4.326440 19 C 10.730696 8.837617 8.883706 8.882139 9.192042 20 C 7.543894 5.242753 5.251221 4.913002 5.438440 21 C 8.528472 6.307844 6.508920 6.130995 6.725998 22 C 9.482941 7.379766 7.568376 7.321353 7.829947 23 C 9.563784 7.549666 7.587101 7.508784 7.869207 24 C 8.700010 6.689590 6.544520 6.558750 6.808096 25 C 7.654296 5.489378 5.290295 5.200562 5.507905 26 C 3.286694 2.527580 1.516864 2.516092 3.004561 27 C 4.015952 3.635034 2.525562 3.555352 3.568935 28 C 4.597020 4.770495 3.793368 4.696419 4.573078 29 C 4.611663 5.105911 4.334036 5.072248 5.081582 30 C 3.982524 4.384336 3.832071 4.406300 4.702612 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120717 6.636836 7.565507 33 H 1.077258 2.824838 3.698129 4.708387 5.895269 34 H 4.697016 2.633764 1.919647 2.483458 3.013877 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920489 5.584607 5.822681 4.937015 5.689059 37 H 8.702509 6.485012 6.814049 6.306310 7.010535 38 H 10.308097 8.251582 8.534823 8.253750 8.806351 39 H 9.005030 7.135458 6.874211 7.026176 7.143444 40 H 7.113613 4.984543 4.556716 4.566848 4.735488 41 H 4.521905 3.892938 2.721754 3.781077 3.655998 42 H 5.435043 6.152905 5.413376 6.115617 6.037964 43 H 4.440114 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686625 3.498718 2.163836 1.088398 48 H 5.817119 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723862 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072042 8.467765 7.876912 11.882611 8.742270 29 C 6.522586 8.911167 8.508716 12.903271 9.519754 30 C 5.828407 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494508 7.725630 10.095572 8.029963 33 H 5.475626 7.186637 7.019937 11.443305 8.012804 34 H 2.475531 4.219775 3.209172 7.091237 3.807385 35 H 2.117476 4.259313 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849163 7.104825 6.271757 9.807057 6.924387 42 H 7.579832 9.970931 9.580761 13.925781 10.588270 43 H 6.473448 8.682424 8.600893 13.557677 9.809164 44 H 3.045361 4.662986 4.600181 9.537677 5.744834 45 H 2.630122 3.928243 3.453825 7.855849 4.313798 46 H 2.745226 4.783689 4.141558 8.473371 5.015240 47 H 2.699286 4.527004 4.395814 9.380741 5.560391 48 H 3.427759 5.713918 5.375401 10.150874 6.475460 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889278 6.678354 27 C 8.708353 9.621407 9.373718 8.144679 7.051944 28 C 10.085301 11.002958 10.737484 9.490128 8.418092 29 C 10.820790 11.835269 11.697762 10.510043 9.360668 30 C 10.278917 11.387226 11.410096 10.320383 9.088980 31 C 8.922699 10.050319 10.128459 9.088313 7.828911 32 H 8.952196 9.515743 9.234405 8.341185 7.701057 33 H 8.978923 10.029568 10.217139 9.383603 8.255795 34 H 5.152269 6.030234 5.847309 4.707372 3.523090 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090342 8.710378 7.424913 6.429674 42 H 11.895424 12.901266 12.738037 11.530911 10.401181 43 H 10.988959 12.147509 12.255273 11.215598 9.954343 44 H 6.706752 7.877207 8.208346 7.448690 6.200794 45 H 5.307371 6.353992 6.568893 5.799380 4.633451 46 H 6.364363 7.339658 7.212905 6.060889 4.841214 47 H 6.750105 7.894858 8.043424 7.082302 5.781816 48 H 7.781498 8.868924 8.852977 7.736360 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145808 5.725049 6.274634 6.269684 33 H 3.384843 4.294077 4.722417 4.435522 3.549201 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235098 8.257746 9.529640 9.937892 9.111979 37 H 8.324837 9.154280 10.513493 11.134176 10.470005 38 H 10.034899 10.648226 12.030653 12.830835 12.334618 39 H 8.106721 8.179946 9.477241 10.591411 10.541755 40 H 5.850889 6.104222 7.452404 8.450280 8.274835 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124917 5.452023 46 H 3.360025 3.612576 4.717620 5.485748 5.324488 47 H 3.996332 4.612017 5.523569 5.913408 5.448336 48 H 2.664197 3.039437 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925709 4.152312 0.000000 34 H 4.416534 5.378305 5.239267 0.000000 35 H 2.802891 7.007235 4.400770 3.492133 0.000000 36 H 7.762254 9.341188 8.022051 5.255954 5.199291 37 H 9.095788 9.397659 9.049954 5.699024 6.827651 38 H 10.983219 10.334278 10.833372 7.059777 8.936284 39 H 9.382282 8.349258 9.756945 4.968013 8.038922 40 H 7.071505 7.170694 7.728523 2.697860 5.585442 41 H 3.358203 5.068150 4.992433 3.153527 4.414106 42 H 3.376697 6.959468 5.209157 6.904070 5.946092 43 H 2.129267 6.949340 3.779338 6.532674 4.528911 44 H 2.970168 5.152673 2.544658 3.532856 2.452073 45 H 4.131225 4.678892 3.707843 2.392757 3.254889 46 H 4.353081 7.437937 6.386801 2.556859 3.053972 47 H 4.501040 8.581257 6.690949 3.842505 2.509437 48 H 3.199727 7.599707 5.770397 3.655823 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265522 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845895 10.140884 7.356130 5.430043 42 H 10.993072 12.212234 13.901591 11.573617 9.471830 43 H 9.607854 11.095344 13.061156 11.490806 9.186475 44 H 5.523342 6.715921 8.683767 7.987694 5.781715 45 H 4.825247 5.497340 7.203565 6.322964 4.276832 46 H 5.801267 6.804493 8.360309 6.285731 3.968431 47 H 5.430105 6.938912 8.819481 7.495940 5.128523 48 H 6.718457 8.073491 9.858033 7.989891 5.623929 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767398 0.000000 46 H 3.373226 6.437558 6.188003 4.651097 4.329902 47 H 4.721968 6.817008 6.074854 4.767972 4.905320 48 H 3.317001 5.104609 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769445434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370973407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3557 3309. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000004710 0.000001676 2 9 0.000002606 0.000003732 0.000001710 3 9 -0.000002056 -0.000001709 -0.000000937 4 8 -0.000000914 -0.000001001 -0.000000462 5 7 0.000003863 -0.000001068 0.000000298 6 7 0.000003865 -0.000003188 -0.000000500 7 7 0.000006167 -0.000002602 0.000000116 8 7 -0.000001211 0.000000973 0.000000085 9 7 -0.000003340 -0.000006668 -0.000002929 10 6 0.000005370 -0.000003806 -0.000000602 11 6 0.000005601 -0.000000698 0.000000594 12 6 0.000002693 0.000000582 0.000000606 13 6 0.000000330 0.000000689 0.000000252 14 6 -0.000000916 0.000002776 0.000000893 15 6 -0.000003339 0.000002954 0.000000461 16 6 -0.000000973 0.000002726 0.000000732 17 6 -0.000000311 0.000003278 0.000001153 18 6 -0.000001087 0.000001271 0.000000397 19 6 -0.000002984 -0.000005345 -0.000002285 20 6 -0.000001528 -0.000000380 -0.000000383 21 6 -0.000000904 -0.000000298 -0.000000242 22 6 -0.000001472 -0.000001861 -0.000000863 23 6 -0.000002498 -0.000003635 -0.000001730 24 6 -0.000003069 -0.000003765 -0.000001902 25 6 -0.000002589 -0.000002144 -0.000001190 26 6 0.000000125 0.000000957 0.000000252 27 6 -0.000001018 -0.000000468 -0.000000201 28 6 -0.000000784 -0.000000392 -0.000000379 29 6 0.000000088 0.000001228 0.000000457 30 6 0.000001289 0.000002569 0.000001278 31 6 0.000001506 0.000002300 0.000001069 32 1 0.000005582 -0.000005639 -0.000001088 33 1 0.000005884 0.000000771 0.000001211 34 1 -0.000001100 -0.000001012 -0.000000529 35 1 0.000000000 0.000004053 0.000001462 36 1 -0.000000064 0.000003891 0.000001382 37 1 -0.000000068 0.000001036 0.000000356 38 1 -0.000000931 -0.000001815 -0.000000804 39 1 -0.000003892 -0.000005138 -0.000002444 40 1 -0.000003061 -0.000002240 -0.000001285 41 1 -0.000001777 -0.000001745 -0.000000905 42 1 0.000000151 0.000001264 0.000000439 43 1 0.000002272 0.000003795 0.000001696 44 1 0.000003478 0.000001948 0.000001288 45 1 0.000002616 0.000000040 0.000000417 46 1 -0.000004187 0.000001576 -0.000000085 47 1 -0.000004127 0.000004376 0.000000879 48 1 -0.000003437 0.000003121 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006668 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000045 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 6.87D-11 DEPred=-3.28D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.16933097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91679 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00001 0.00001 2.15021 A41 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 -0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00002 0.00002 1.23639 D6 -0.85903 0.00000 0.00000 0.00002 0.00002 -0.85900 D7 -2.94173 0.00000 0.00000 0.00002 0.00002 -2.94171 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D12 -3.07224 -0.00000 0.00000 -0.00000 -0.00000 -3.07224 D13 0.08153 -0.00000 0.00000 -0.00001 -0.00001 0.08153 D14 -1.35375 -0.00000 0.00000 -0.00002 -0.00002 -1.35377 D15 2.79100 -0.00000 0.00000 -0.00003 -0.00003 2.79097 D16 0.74363 -0.00000 0.00000 -0.00003 -0.00003 0.74361 D17 1.70188 -0.00000 0.00000 -0.00002 -0.00002 1.70186 D18 -0.43656 -0.00000 0.00000 -0.00002 -0.00002 -0.43658 D19 -2.48392 -0.00000 0.00000 -0.00002 -0.00002 -2.48395 D20 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D21 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D22 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D24 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D25 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D26 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00611 D27 -3.13887 -0.00000 0.00000 -0.00001 -0.00001 -3.13888 D28 0.01048 -0.00000 0.00000 -0.00000 -0.00000 0.01048 D29 -3.13889 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D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.594135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902051 8.102098 6.705087 2 9 0 -1.702579 11.028454 3.033254 3 9 0 2.318855 9.176360 -0.076724 4 8 0 1.178292 8.316423 4.488249 5 7 0 1.080187 11.285417 4.982139 6 7 0 2.363756 11.070314 5.335536 7 7 0 2.163332 13.021411 4.213835 8 7 0 -0.479514 7.325985 6.511638 9 7 0 3.574648 4.013409 12.030573 10 6 0 2.969165 12.138520 4.854060 11 6 0 0.981850 12.445097 4.312189 12 6 0 0.046724 10.313292 5.239718 13 6 0 0.063704 9.133624 4.237824 14 6 0 -1.257048 8.317689 4.394704 15 6 0 -1.259666 7.087755 3.486272 16 6 0 -1.426509 7.894099 5.823192 17 6 0 -2.170203 7.374809 8.071386 18 6 0 -0.876670 7.028137 7.795306 19 6 0 2.819450 4.524312 11.314582 20 6 0 0.069481 6.386037 8.712874 21 6 0 -0.207115 6.275991 10.079610 22 6 0 0.688137 5.664701 10.935349 23 6 0 1.889295 5.153198 10.433599 24 6 0 2.179027 5.260822 9.070820 25 6 0 1.273938 5.871840 8.223244 26 6 0 0.190973 9.630619 2.810352 27 6 0 1.220326 9.175157 1.993060 28 6 0 1.315280 9.631998 0.691724 29 6 0 0.419277 10.535655 0.152271 30 6 0 -0.609694 11.000283 0.959580 31 6 0 -0.701808 10.541703 2.258268 32 1 0 4.029067 12.288421 4.976065 33 1 0 0.044304 12.819354 3.936129 34 1 0 0.998557 7.859085 5.327159 35 1 0 -2.084887 8.972544 4.124015 36 1 0 -2.727191 7.231718 8.980931 37 1 0 -1.123414 6.682054 10.483737 38 1 0 0.467987 5.586164 11.989921 39 1 0 3.106814 4.864770 8.684355 40 1 0 1.491680 5.950048 7.168657 41 1 0 1.938793 8.470477 2.379808 42 1 0 0.529078 10.867652 -0.869153 43 1 0 -1.335781 11.712343 0.596504 44 1 0 -0.907803 10.831040 5.207123 45 1 0 0.197745 9.919879 6.242131 46 1 0 -0.407900 6.452236 3.720883 47 1 0 -2.174103 6.514472 3.626849 48 1 0 -1.195144 7.385544 2.441272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846096 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648602 4.215631 4.783237 0.000000 5 N 5.381476 3.407047 5.619121 3.011391 0.000000 6 N 6.197959 4.673043 5.734251 3.115628 1.348594 7 N 7.487595 4.506764 5.763463 4.814823 2.185673 8 N 2.551168 5.225258 7.393326 2.797033 4.522072 9 N 9.328763 12.570272 13.221941 9.008058 10.429998 10 C 7.361398 5.135443 5.788776 4.236681 2.076638 11 C 6.298594 3.293739 5.633363 4.137092 1.342893 12 C 3.966353 2.905168 5.892347 2.415086 1.442020 13 C 3.993386 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789479 2.437136 3.822977 15 C 3.753278 3.991304 5.464707 2.908131 5.033180 16 C 1.731539 4.205252 7.104995 2.957265 4.300224 17 C 1.712111 6.241039 9.475702 4.993789 5.949902 18 C 2.538530 6.273899 8.763282 4.101119 5.465129 19 C 8.172122 11.460061 12.314788 7.979494 9.425360 20 C 3.975685 7.546543 9.492240 4.775280 6.240499 21 C 4.688789 8.629799 10.860193 6.111140 7.261935 22 C 6.060154 9.845226 11.672907 6.988346 8.196759 23 C 6.749431 10.108675 11.262205 6.771906 8.244828 24 C 6.283860 9.207858 9.951310 5.598047 7.363458 25 C 4.971693 7.898500 8.994508 4.464898 6.312615 26 C 5.203088 2.364142 3.615169 2.348882 2.871536 27 C 6.352059 3.613875 2.343240 2.639159 3.661616 28 C 7.502467 4.066980 1.343607 4.020337 4.603990 29 C 7.739045 3.611813 2.347022 4.929686 4.932198 30 C 6.831195 2.344210 3.602362 4.780325 4.372412 31 C 5.528738 1.356124 4.054720 3.668715 3.338876 32 H 8.279807 6.181731 6.175794 4.913415 3.114795 33 H 6.212941 2.659719 5.877753 4.676233 2.126066 34 H 4.143969 4.754265 5.716673 0.972231 3.444627 35 H 2.843829 2.358534 6.089392 3.348358 4.012910 36 H 2.442868 7.130210 10.549186 6.050915 6.849740 37 H 4.411153 8.645017 11.383941 6.626831 7.504291 38 H 6.754003 10.702886 12.724746 8.014607 9.053468 39 H 7.106634 9.646565 9.796285 5.765450 7.683641 40 H 4.914375 7.286635 7.974262 3.589223 5.780687 41 H 6.502115 4.497758 2.584041 2.246690 3.928514 42 H 8.762993 4.498326 2.586835 5.969255 5.892018 43 H 7.266489 2.557342 4.498978 5.744434 5.025233 44 H 3.697032 2.323004 6.408457 3.345425 2.051629 45 H 3.623174 3.890638 6.706702 2.570728 2.056934 46 H 4.224725 4.805288 5.410902 2.565161 5.211987 47 H 3.539210 4.577196 6.402248 3.902255 5.932043 48 H 4.648344 3.725417 4.679264 3.269534 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846380 6.685986 0.000000 9 N 9.802536 12.009883 7.607104 0.000000 10 C 1.318864 1.356005 6.148287 10.857549 0.000000 11 C 2.201574 1.318222 5.760075 11.721323 2.082555 12 C 2.439447 3.586973 3.289180 9.912139 3.467110 13 C 3.200934 4.418586 2.955143 9.963447 4.225027 14 C 4.644602 5.818652 2.463625 10.008927 5.715823 15 C 5.692956 6.888726 3.133406 10.287239 6.727859 16 C 4.969131 6.462686 1.301350 8.865828 6.186782 17 C 6.457431 8.095946 2.300788 7.744513 7.710851 18 C 5.734983 7.614978 1.376318 6.843998 7.039701 19 C 8.877320 11.092871 6.465354 1.159306 9.986837 20 C 6.213901 8.285755 2.455674 5.377982 7.509305 21 C 7.218113 9.248081 3.729224 4.819468 8.471385 22 C 7.961549 10.073536 4.867493 3.501175 9.170360 23 C 7.824809 10.033411 5.070901 2.586476 9.005115 24 C 6.909174 9.155178 4.228730 3.501990 8.106054 25 C 6.045717 8.245164 2.849337 4.821078 7.314128 26 C 3.629085 4.166226 4.411395 11.314362 4.264348 27 C 4.008890 4.540349 5.169763 11.529881 4.474961 28 C 4.973233 4.961107 6.512326 12.854680 5.132546 29 C 5.561753 5.071195 7.179928 13.913667 5.583720 30 C 5.291058 4.729145 6.659036 13.743799 5.410249 31 C 4.375693 4.264062 5.336799 12.506185 4.771164 32 H 2.094341 2.144582 6.878303 10.883401 1.077380 33 H 3.224490 2.146679 6.089724 12.471088 3.140215 34 H 3.489389 5.407939 1.967709 8.146241 4.735048 35 H 5.065456 5.869306 3.314985 10.914991 6.008311 36 H 7.344485 8.953377 3.340411 7.705259 8.576493 37 H 7.610595 9.502726 4.075147 5.620156 8.843952 38 H 8.828969 10.891492 5.825489 3.482320 10.005487 39 H 7.090523 9.349144 4.862101 3.484374 8.221773 40 H 5.507992 7.693260 2.492083 5.632723 6.770340 41 H 3.959302 4.911728 4.922407 10.755405 4.542921 42 H 6.473429 5.757277 8.248439 14.921766 6.350142 43 H 6.046255 5.200244 7.413646 14.632971 6.069676 44 H 3.282810 3.900797 3.764385 10.636350 4.106706 45 H 2.614770 4.194880 2.694364 8.932856 3.811808 46 H 5.622795 7.071654 2.925215 9.532027 6.709879 47 H 6.653381 7.842076 3.442702 10.484562 7.719402 48 H 5.883882 6.795906 4.133226 11.228397 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865803 3.896834 2.549847 1.529051 0.000000 16 C 5.366088 2.891945 2.504106 1.499574 2.477746 17 C 7.055127 4.644113 4.772836 3.903955 4.683455 18 C 6.702959 4.263324 4.239464 3.656737 4.326433 19 C 10.730756 8.837662 8.883715 8.882131 9.192000 20 C 7.543915 5.242772 5.251222 4.912998 5.438419 21 C 8.528461 6.307835 6.508907 6.130990 6.725989 22 C 9.482947 7.379771 7.568367 7.321347 7.829928 23 C 9.563834 7.549705 7.587108 7.508777 7.869169 24 C 8.700093 6.689658 6.544543 6.558743 6.808045 25 C 7.654369 5.489442 5.290318 5.200556 5.507858 26 C 3.286683 2.527581 1.516864 2.516092 3.004560 27 C 4.015935 3.635036 2.525563 3.555352 3.568934 28 C 4.597006 4.770498 3.793369 4.696418 4.573076 29 C 4.611657 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384339 3.832071 4.406297 4.702607 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120728 6.636844 7.565521 33 H 1.077257 2.824836 3.698109 4.708375 5.895248 34 H 4.697015 2.633774 1.919648 2.483453 3.013865 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920445 5.584566 5.822663 4.937016 5.689080 37 H 8.702460 6.484971 6.814020 6.306305 7.010541 38 H 10.308084 8.251572 8.534807 8.253744 8.806339 39 H 9.005147 7.135550 6.874247 7.026169 7.143380 40 H 7.113718 4.984636 4.556758 4.566841 4.735423 41 H 4.521884 3.892939 2.721754 3.781077 3.655998 42 H 5.435038 6.152909 5.413376 6.115615 6.037959 43 H 4.440119 5.042629 4.676277 5.094723 5.453749 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845421 4.211856 46 H 6.180245 4.173882 2.771187 2.157545 1.088315 47 H 6.752928 4.686624 3.498718 2.163835 1.088398 48 H 5.817105 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427171 2.791507 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192116 5.723857 10.261831 6.736603 27 C 4.828743 7.189089 6.532469 10.539371 7.366107 28 C 6.072040 8.467757 7.876905 11.882597 8.742261 29 C 6.522583 8.911158 8.508711 12.903266 9.519748 30 C 5.828403 8.133698 7.910523 12.685555 9.047989 31 C 4.499298 6.780690 6.560071 11.429133 7.715334 32 H 7.056274 8.494442 7.725605 10.095611 8.029956 33 H 5.475622 7.186617 7.019946 11.443371 8.012833 34 H 2.475524 4.219757 3.209159 7.091234 3.807377 35 H 2.117476 4.259316 4.326533 9.774638 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719396 2.721822 4.570813 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667692 3.397125 40 H 3.755720 4.031656 2.676574 4.580873 2.144141 41 H 4.849161 7.104815 6.271746 9.807036 6.924372 42 H 7.579829 9.970923 9.580755 13.925773 10.588264 43 H 6.473445 8.682415 8.600892 13.557689 9.809167 44 H 3.045360 4.662959 4.600188 9.537730 5.744860 45 H 2.630113 3.928197 3.453823 7.855905 4.313821 46 H 2.745220 4.783694 4.141538 8.473308 5.015202 47 H 2.699294 4.527041 4.395818 9.380701 5.560379 48 H 3.427760 5.713934 5.375393 10.150824 6.475436 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015865 9.054902 9.002527 7.889293 6.678369 27 C 8.708332 9.621386 9.373707 8.144681 7.051948 28 C 10.085280 11.002937 10.737471 9.490127 8.418093 29 C 10.820774 11.835255 11.697757 10.510048 9.360674 30 C 10.278908 11.387220 11.410101 10.320397 9.088994 31 C 8.922691 10.050316 10.128468 9.088333 7.828929 32 H 8.952135 9.515700 9.234431 8.341272 7.701131 33 H 8.978929 10.029590 10.217195 9.383684 8.255865 34 H 5.152244 6.030214 5.847305 4.707386 3.523107 35 H 6.801950 8.063855 8.378089 7.511906 6.140011 36 H 2.910548 4.235535 5.267109 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289007 9.090313 8.710358 7.424907 6.429672 42 H 11.895408 12.901251 12.738029 11.530913 10.401184 43 H 10.988954 12.147508 12.255283 11.215616 9.954359 44 H 6.706755 7.877224 8.208392 7.448759 6.200858 45 H 5.307360 6.354000 6.568942 5.799463 4.633531 46 H 6.364337 7.339621 7.212848 6.060816 4.841146 47 H 6.750113 7.894852 8.043390 7.082246 5.781765 48 H 7.781485 8.868900 8.852933 7.736303 6.466750 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146376 5.145849 5.725103 6.274692 6.269733 33 H 3.384807 4.294033 4.722371 4.435479 3.549166 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948627 4.037520 36 H 7.235084 8.257735 9.529631 9.937882 9.111967 37 H 8.324811 9.154250 10.513464 11.134152 10.469985 38 H 10.034881 10.648198 12.030625 12.830815 12.334606 39 H 8.106748 8.179958 9.477248 10.591424 10.541779 40 H 5.850919 6.104241 7.452418 8.450296 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360034 3.612588 4.717631 5.485756 5.324494 47 H 3.996326 4.612013 5.523561 5.913394 5.448321 48 H 2.664189 3.039425 3.796012 4.215339 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728754 0.000000 33 H 2.925678 4.152312 0.000000 34 H 4.416534 5.378316 5.239259 0.000000 35 H 2.802888 7.007243 4.400761 3.492130 0.000000 36 H 7.762241 9.341104 8.022025 5.255933 5.199294 37 H 9.095768 9.397545 9.049928 5.698988 6.827653 38 H 10.983209 10.334202 10.833380 7.059751 8.936286 39 H 9.382312 8.349405 9.757051 4.968042 8.038922 40 H 7.071535 7.170827 7.728615 2.697908 5.585441 41 H 3.358203 5.068185 4.992390 3.153525 4.414105 42 H 3.376697 6.959532 5.209115 6.904069 5.946089 43 H 2.129267 6.949389 3.779312 6.532674 4.528907 44 H 2.970167 5.152672 2.544666 3.532864 2.452071 45 H 4.131226 4.678883 3.707850 2.392769 3.254883 46 H 4.353087 7.437958 6.386784 2.556847 3.053973 47 H 4.501029 8.581270 6.690928 3.842500 2.509432 48 H 3.199721 7.599721 5.770366 3.655804 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265538 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302858 4.943190 4.290755 0.000000 40 H 4.767168 4.285360 4.942161 2.466542 0.000000 41 H 8.178065 8.845860 10.140848 7.356134 5.430059 42 H 10.993064 12.212210 13.901570 11.573627 9.471843 43 H 9.607843 11.095328 13.061149 11.490834 9.186499 44 H 5.523307 6.715894 8.683771 7.987783 5.781800 45 H 4.825192 5.497289 7.203555 6.323074 4.276946 46 H 5.801276 6.804482 8.360278 6.285645 3.968342 47 H 5.430151 6.938944 8.819488 7.495864 5.128444 48 H 6.718480 8.073493 9.858016 7.989820 5.623863 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373239 6.437565 6.188007 4.651100 4.329901 47 H 4.721968 6.816993 6.074837 4.767970 4.905319 48 H 3.316989 5.104599 4.705757 4.427633 4.775931 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703995 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769494606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371022536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000024 0.000023 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3445 3304. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 0.000004754 0.000001709 2 9 0.000002488 0.000003826 0.000001780 3 9 -0.000001939 -0.000001774 -0.000001034 4 8 -0.000000730 -0.000001263 -0.000000637 5 7 0.000004237 -0.000000818 0.000000077 6 7 0.000003951 -0.000003061 -0.000000377 7 7 0.000006580 -0.000002465 0.000000097 8 7 -0.000001463 0.000001109 0.000000200 9 7 -0.000003542 -0.000006593 -0.000002953 10 6 0.000005158 -0.000004088 -0.000000569 11 6 0.000005197 -0.000000890 0.000000680 12 6 0.000002626 0.000000242 0.000000592 13 6 0.000000056 0.000000894 0.000000267 14 6 -0.000000894 0.000002664 0.000000737 15 6 -0.000003325 0.000003026 0.000000719 16 6 -0.000000378 0.000002475 0.000000962 17 6 -0.000000437 0.000003196 0.000000957 18 6 -0.000000925 0.000001345 0.000000266 19 6 -0.000002587 -0.000005461 -0.000002250 20 6 -0.000001491 -0.000000425 -0.000000366 21 6 -0.000000985 -0.000000294 -0.000000350 22 6 -0.000001420 -0.000001923 -0.000000961 23 6 -0.000002638 -0.000003572 -0.000001711 24 6 -0.000003043 -0.000003753 -0.000001843 25 6 -0.000002672 -0.000002121 -0.000001155 26 6 0.000000484 0.000000810 0.000000541 27 6 -0.000000768 -0.000000620 -0.000000465 28 6 -0.000001270 -0.000000245 0.000000049 29 6 0.000000381 0.000001149 0.000000363 30 6 0.000001439 0.000002590 0.000000978 31 6 0.000001126 0.000002526 0.000001122 32 1 0.000005591 -0.000005601 -0.000001173 33 1 0.000005774 0.000000959 0.000001288 34 1 -0.000001101 -0.000000981 -0.000000545 35 1 -0.000000120 0.000004143 0.000001449 36 1 -0.000000021 0.000003892 0.000001375 37 1 -0.000000084 0.000001015 0.000000354 38 1 -0.000000950 -0.000001839 -0.000000761 39 1 -0.000003887 -0.000005082 -0.000002427 40 1 -0.000003031 -0.000002200 -0.000001267 41 1 -0.000001788 -0.000001707 -0.000000915 42 1 0.000000113 0.000001260 0.000000524 43 1 0.000002244 0.000003808 0.000001737 44 1 0.000003405 0.000002117 0.000001191 45 1 0.000002579 -0.000000028 0.000000436 46 1 -0.000004175 0.000001597 -0.000000154 47 1 -0.000004160 0.000004292 0.000000928 48 1 -0.000003457 0.000003116 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000079 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.36D-11 DEPred=-2.59D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.21154669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38103 0.61897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 -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 0.000166 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.157149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102057 6.705071 2 9 0 -1.702569 11.028469 3.033273 3 9 0 2.318835 9.176362 -0.076738 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080207 11.285398 4.982138 6 7 0 2.363781 11.070278 5.335505 7 7 0 2.163353 13.021393 4.213839 8 7 0 -0.479515 7.325989 6.511639 9 7 0 3.574658 4.013466 12.030601 10 6 0 2.969191 12.138485 4.854034 11 6 0 0.981868 12.445089 4.312208 12 6 0 0.046740 10.313277 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259686 7.087761 3.486263 16 6 0 -1.426513 7.894092 5.823188 17 6 0 -2.170219 7.374770 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524356 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207138 6.275964 10.079604 22 6 0 0.688117 5.664688 10.935350 23 6 0 1.889299 5.153227 10.433613 24 6 0 2.179050 5.260877 9.070840 25 6 0 1.273956 5.871881 8.223257 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220316 9.175153 1.993051 28 6 0 1.315268 9.632004 0.691718 29 6 0 0.419272 10.535673 0.152276 30 6 0 -0.609692 11.000304 0.959593 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029097 12.288374 4.976019 33 1 0 0.044317 12.819363 3.936175 34 1 0 0.998555 7.859069 5.327147 35 1 0 -2.084889 8.972553 4.124022 36 1 0 -2.727213 7.231664 8.980910 37 1 0 -1.123455 6.681995 10.483722 38 1 0 0.467953 5.586130 11.989917 39 1 0 3.106854 4.864858 8.684385 40 1 0 1.491714 5.950109 7.168674 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529070 10.867677 -0.869146 43 1 0 -1.335774 11.712375 0.596526 44 1 0 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6.241046 9.475707 4.993800 5.949928 18 C 2.538531 6.273896 8.763289 4.101126 5.465132 19 C 8.172122 11.460045 12.314805 7.979497 9.425327 20 C 3.975685 7.546535 9.492249 4.775286 6.240489 21 C 4.688788 8.629797 10.860208 6.111155 7.261945 22 C 6.060153 9.845220 11.672924 6.988359 8.196758 23 C 6.749431 10.108661 11.262220 6.771909 8.244800 24 C 6.283862 9.207839 9.951319 5.598039 7.363409 25 C 4.971695 7.898483 8.994514 4.464889 6.312571 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932189 30 C 6.831203 2.344210 3.602362 4.780324 4.372403 31 C 5.528748 1.356124 4.054720 3.668715 3.338869 32 H 8.279849 6.181716 6.175756 4.913412 3.114795 33 H 6.212966 2.659726 5.877785 4.676251 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130218 10.549191 6.050928 6.849772 37 H 4.411150 8.645023 11.383960 6.626854 7.504324 38 H 6.754000 10.702883 12.724767 8.014625 9.053479 39 H 7.106637 9.646540 9.796291 5.765433 7.683571 40 H 4.914379 7.286613 7.974261 3.589198 5.780621 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266498 2.557342 4.498979 5.744434 5.025223 44 H 3.697064 2.323004 6.408457 3.345426 2.051628 45 H 3.623214 3.890638 6.706699 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211983 47 H 3.539174 4.577204 6.402254 3.902250 5.932043 48 H 4.648322 3.725418 4.679274 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857515 0.000000 11 C 2.201574 1.318223 5.760062 11.721281 2.082555 12 C 2.439447 3.586973 3.289165 9.912107 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287268 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186787 17 C 6.457469 8.095972 2.300788 7.744513 7.710887 18 C 5.734996 7.614981 1.376318 6.843998 7.039712 19 C 8.877293 11.092833 6.465356 1.159305 9.986807 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218140 9.248094 3.729225 4.819468 8.471411 22 C 7.961564 10.073536 4.867495 3.501175 9.170373 23 C 7.824789 10.033381 5.070903 2.586476 9.005093 24 C 6.909123 9.155125 4.228731 3.501991 8.106002 25 C 6.045673 8.245119 2.849338 4.821079 7.314083 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008867 4.540350 5.169765 11.529890 4.474943 28 C 4.973206 4.961103 6.512328 12.854691 5.132522 29 C 5.561725 5.071185 7.179929 13.913671 5.583692 30 C 5.291035 4.729133 6.659035 13.743795 5.410224 31 C 4.375675 4.264054 5.336796 12.506178 4.771146 32 H 2.094341 2.144582 6.878297 10.883370 1.077380 33 H 3.224491 2.146679 6.089710 12.471041 3.140215 34 H 3.489380 5.407938 1.967711 8.146243 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008308 36 H 7.344532 8.953411 3.340411 7.705257 8.576538 37 H 7.610649 9.502764 4.075149 5.620155 8.844005 38 H 8.829000 10.891506 5.825490 3.482319 10.005517 39 H 7.090443 9.349066 4.862102 3.484375 8.221690 40 H 5.507916 7.693192 2.492084 5.632723 6.770265 41 H 3.959282 4.911734 4.922411 10.755421 4.542907 42 H 6.473400 5.757266 8.248441 14.921772 6.350112 43 H 6.046232 5.200229 7.413644 14.632963 6.069651 44 H 3.282811 3.900795 3.764368 10.636313 4.106706 45 H 2.614776 4.194881 2.694345 8.932818 3.811812 46 H 5.622783 7.071652 2.925237 9.532069 6.709869 47 H 6.653374 7.842078 3.442711 10.484589 7.719397 48 H 5.883876 6.795911 4.133240 11.228432 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644133 4.772846 3.903955 4.683445 18 C 6.702958 4.263323 4.239467 3.656739 4.326437 19 C 10.730717 8.837633 8.883709 8.882136 9.192027 20 C 7.543900 5.242759 5.251221 4.913000 5.438433 21 C 8.528464 6.307838 6.508914 6.130993 6.725995 22 C 9.482939 7.379765 7.568371 7.321351 7.829940 23 C 9.563801 7.549679 7.587103 7.508782 7.869193 24 C 8.700042 6.689616 6.544529 6.558748 6.808076 25 C 7.654325 5.489403 5.290305 5.200560 5.507887 26 C 3.286691 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770495 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081582 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697016 2.633768 1.919647 2.483456 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920471 5.584590 5.822674 4.937015 5.689067 37 H 8.702484 6.484992 6.814036 6.306307 7.010538 38 H 10.308086 8.251574 8.534815 8.253748 8.806348 39 H 9.005077 7.135494 6.874226 7.026174 7.143419 40 H 7.113656 4.984581 4.556734 4.566846 4.735463 41 H 4.521898 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037964 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261829 6.736604 27 C 4.828744 7.189095 6.532475 10.539378 7.366113 28 C 6.072041 8.467762 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508714 12.903269 9.519752 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429126 7.715332 32 H 7.056280 8.494482 7.725620 10.095585 8.029960 33 H 5.475624 7.186628 7.019939 11.443328 8.012813 34 H 2.475528 4.219769 3.209168 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104822 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473447 8.682420 8.600892 13.557682 9.809165 44 H 3.045360 4.662975 4.600182 9.537695 5.744843 45 H 2.630118 3.928224 3.453823 7.855868 4.313805 46 H 2.745225 4.783692 4.141551 8.473348 5.015226 47 H 2.699288 4.527018 4.395815 9.380725 5.560386 48 H 3.427760 5.713924 5.375398 10.150856 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889285 6.678361 27 C 8.708344 9.621398 9.373714 8.144681 7.051947 28 C 10.085292 11.002949 10.737480 9.490129 8.418094 29 C 10.820783 11.835263 11.697760 10.510046 9.360672 30 C 10.278912 11.387222 11.410098 10.320389 9.088986 31 C 8.922694 10.050316 10.128462 9.088321 7.828918 32 H 8.952170 9.515723 9.234414 8.341220 7.701087 33 H 8.978921 10.029572 10.217158 9.383634 8.255822 34 H 5.152259 6.030226 5.847308 4.707378 3.523098 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710371 7.424912 6.429675 42 H 11.895417 12.901260 12.738034 11.530913 10.401183 43 H 10.988956 12.147507 12.255276 11.215605 9.954350 44 H 6.706750 7.877210 8.208362 7.448716 6.200819 45 H 5.307363 6.353992 6.568909 5.799412 4.633482 46 H 6.364355 7.339646 7.212884 6.060861 4.841188 47 H 6.750109 7.894856 8.043410 7.082279 5.781795 48 H 7.781494 8.868916 8.852961 7.736338 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145823 5.725068 6.274655 6.269702 33 H 3.384831 4.294062 4.722401 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257742 9.529637 9.937888 9.111974 37 H 8.324825 9.154267 10.513480 11.134165 10.469995 38 H 10.034890 10.648214 12.030642 12.830826 12.334612 39 H 8.106733 8.179953 9.477246 10.591418 10.541766 40 H 5.850903 6.104232 7.452412 8.450289 8.274846 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762248 9.341156 8.022039 5.255946 5.199292 37 H 9.095778 9.397610 9.049938 5.699009 6.827650 38 H 10.983213 10.334244 10.833370 7.059766 8.936284 39 H 9.382295 8.349318 9.756987 4.968025 8.038922 40 H 7.071518 7.170750 7.728562 2.697880 5.585442 41 H 3.358203 5.068163 4.992418 3.153526 4.414106 42 H 3.376697 6.959490 5.209143 6.904069 5.946091 43 H 2.129267 6.949357 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353083 7.437944 6.386795 2.556854 3.053972 47 H 4.501037 8.581262 6.690943 3.842503 2.509436 48 H 3.199726 7.599713 5.770387 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140870 7.356134 5.430052 42 H 10.993069 12.212223 13.901581 11.573623 9.471838 43 H 9.607849 11.095335 13.061151 11.490818 9.186486 44 H 5.523327 6.715906 8.683764 7.987729 5.781749 45 H 4.825225 5.497316 7.203557 6.323007 4.276878 46 H 5.801272 6.804490 8.360299 6.285698 3.968396 47 H 5.430122 6.938925 8.819485 7.495909 5.128490 48 H 6.718466 8.073492 9.858027 7.989865 5.623904 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721969 6.817005 6.074850 4.767971 4.905319 48 H 3.316998 5.104607 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769685341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371213300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000018 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000004745 0.000001681 2 9 0.000002547 0.000003765 0.000001751 3 9 -0.000002050 -0.000001719 -0.000000936 4 8 -0.000000852 -0.000001095 -0.000000532 5 7 0.000003986 -0.000001009 0.000000218 6 7 0.000003940 -0.000003131 -0.000000438 7 7 0.000006266 -0.000002538 0.000000077 8 7 -0.000001306 0.000000970 0.000000226 9 7 -0.000003346 -0.000006694 -0.000002887 10 6 0.000005294 -0.000003961 -0.000000565 11 6 0.000005455 -0.000000701 0.000000615 12 6 0.000002612 0.000000481 0.000000606 13 6 0.000000284 0.000000779 0.000000322 14 6 -0.000000910 0.000002715 0.000000805 15 6 -0.000003309 0.000002950 0.000000516 16 6 -0.000000746 0.000002656 0.000000834 17 6 -0.000000253 0.000003227 0.000001104 18 6 -0.000001028 0.000001315 0.000000291 19 6 -0.000003019 -0.000005266 -0.000002423 20 6 -0.000001529 -0.000000377 -0.000000429 21 6 -0.000000902 -0.000000306 -0.000000270 22 6 -0.000001377 -0.000001915 -0.000000895 23 6 -0.000002511 -0.000003640 -0.000001668 24 6 -0.000003077 -0.000003767 -0.000001825 25 6 -0.000002629 -0.000002136 -0.000001156 26 6 0.000000214 0.000000900 0.000000356 27 6 -0.000000908 -0.000000516 -0.000000331 28 6 -0.000000951 -0.000000309 -0.000000295 29 6 0.000000187 0.000001167 0.000000467 30 6 0.000001379 0.000002559 0.000001140 31 6 0.000001394 0.000002390 0.000001066 32 1 0.000005592 -0.000005625 -0.000001115 33 1 0.000005860 0.000000813 0.000001227 34 1 -0.000001104 -0.000000997 -0.000000529 35 1 -0.000000054 0.000004103 0.000001453 36 1 -0.000000062 0.000003895 0.000001371 37 1 -0.000000086 0.000001031 0.000000358 38 1 -0.000000941 -0.000001818 -0.000000820 39 1 -0.000003904 -0.000005115 -0.000002441 40 1 -0.000003053 -0.000002229 -0.000001270 41 1 -0.000001777 -0.000001742 -0.000000899 42 1 0.000000133 0.000001258 0.000000486 43 1 0.000002258 0.000003801 0.000001711 44 1 0.000003476 0.000001986 0.000001261 45 1 0.000002606 0.000000025 0.000000413 46 1 -0.000004197 0.000001594 -0.000000101 47 1 -0.000004148 0.000004352 0.000000897 48 1 -0.000003446 0.000003128 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.73D-11 DEPred=-4.16D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.65372891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 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-0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 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=-2.551303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902059 8.102077 6.705079 2 9 0 -1.702575 11.028461 3.033263 3 9 0 2.318845 9.176362 -0.076731 4 8 0 1.178290 8.316413 4.488241 5 7 0 1.080197 11.285408 4.982139 6 7 0 2.363768 11.070297 5.335522 7 7 0 2.163344 13.021401 4.213837 8 7 0 -0.479514 7.325988 6.511639 9 7 0 3.574652 4.013436 12.030588 10 6 0 2.969178 12.138502 4.854048 11 6 0 0.981860 12.445093 4.312197 12 6 0 0.046731 10.313285 5.239719 13 6 0 0.063704 9.133620 4.237822 14 6 0 -1.257050 8.317690 4.394703 15 6 0 -1.259675 7.087758 3.486268 16 6 0 -1.426510 7.894096 5.823190 17 6 0 -2.170211 7.374789 8.071378 18 6 0 -0.876674 7.028130 7.795304 19 6 0 2.819454 4.524333 11.314592 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207126 6.275979 10.079607 22 6 0 0.688127 5.664695 10.935350 23 6 0 1.889297 5.153212 10.433606 24 6 0 2.179038 5.260848 9.070830 25 6 0 1.273947 5.871860 8.223250 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220321 9.175156 1.993055 28 6 0 1.315274 9.632002 0.691721 29 6 0 0.419274 10.535664 0.152273 30 6 0 -0.609693 11.000293 0.959586 31 6 0 -0.701807 10.541710 2.258272 32 1 0 4.029082 12.288398 4.976043 33 1 0 0.044311 12.819359 3.936150 34 1 0 0.998557 7.859078 5.327153 35 1 0 -2.084888 8.972548 4.124019 36 1 0 -2.727202 7.231690 8.980920 37 1 0 -1.123433 6.682026 10.483730 38 1 0 0.467970 5.586148 11.989919 39 1 0 3.106833 4.864812 8.684370 40 1 0 1.491697 5.950077 7.168665 41 1 0 1.938786 8.470471 2.379800 42 1 0 0.529074 10.867664 -0.869150 43 1 0 -1.335778 11.712359 0.596514 44 1 0 -0.907793 10.831037 5.207129 45 1 0 0.197755 9.919869 6.242131 46 1 0 -0.407908 6.452239 3.720870 47 1 0 -2.174112 6.514475 3.626851 48 1 0 -1.195162 7.385549 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846104 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648608 4.215631 4.783236 0.000000 5 N 5.381494 3.407045 5.619118 3.011393 0.000000 6 N 6.197980 4.673039 5.734238 3.115625 1.348595 7 N 7.487613 4.506760 5.763461 4.814826 2.185673 8 N 2.551168 5.225255 7.393329 2.797033 4.522065 9 N 9.328763 12.570265 13.221952 9.008061 10.429981 10 C 7.361418 5.135438 5.788764 4.236680 2.076638 11 C 6.298610 3.293737 5.633367 4.137097 1.342893 12 C 3.966369 2.905168 5.892346 2.415086 1.442020 13 C 3.993393 2.856769 4.868558 1.404578 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753267 3.991306 5.464708 2.908130 5.033180 16 C 1.731539 4.205253 7.104996 2.957266 4.300226 17 C 1.712111 6.241043 9.475704 4.993795 5.949916 18 C 2.538531 6.273898 8.763285 4.101123 5.465131 19 C 8.172122 11.460054 12.314797 7.979496 9.425344 20 C 3.975685 7.546540 9.492245 4.775284 6.240494 21 C 4.688789 8.629799 10.860200 6.111148 7.261940 22 C 6.060153 9.845223 11.672916 6.988353 8.196759 23 C 6.749431 10.108669 11.262213 6.771908 8.244815 24 C 6.283861 9.207850 9.951315 5.598044 7.363435 25 C 4.971694 7.898493 8.994511 4.464895 6.312594 26 C 5.203093 2.364142 3.615169 2.348882 2.871534 27 C 6.352061 3.613875 2.343240 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739048 3.611813 2.347022 4.929685 4.932194 30 C 6.831200 2.344210 3.602362 4.780325 4.372408 31 C 5.528743 1.356124 4.054720 3.668715 3.338873 32 H 8.279828 6.181725 6.175775 4.913413 3.114795 33 H 6.212955 2.659724 5.877767 4.676241 2.126066 34 H 4.143975 4.754265 5.716673 0.972230 3.444624 35 H 2.843829 2.358536 6.089392 3.348358 4.012911 36 H 2.442868 7.130215 10.549188 6.050922 6.849757 37 H 4.411152 8.645020 11.383950 6.626842 7.504307 38 H 6.754002 10.702884 12.724756 8.014617 9.053473 39 H 7.106635 9.646554 9.796289 5.765443 7.683608 40 H 4.914377 7.286625 7.974262 3.589212 5.780656 41 H 6.502117 4.497759 2.584041 2.246689 3.928513 42 H 8.762995 4.498326 2.586835 5.969254 5.892013 43 H 7.266494 2.557342 4.498978 5.744434 5.025229 44 H 3.697049 2.323004 6.408456 3.345426 2.051628 45 H 3.623194 3.890638 6.706701 2.570729 2.056935 46 H 4.224719 4.805286 5.410897 2.565156 5.211984 47 H 3.539191 4.577201 6.402252 3.902252 5.932043 48 H 4.648332 3.725417 4.679270 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685980 0.000000 9 N 9.802521 12.009864 7.607105 0.000000 10 C 1.318864 1.356005 6.148282 10.857533 0.000000 11 C 2.201574 1.318223 5.760069 11.721303 2.082555 12 C 2.439447 3.586973 3.289173 9.912124 3.467110 13 C 3.200931 4.418587 2.955142 9.963445 4.225025 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692952 6.888726 3.133413 10.287253 6.727856 16 C 4.969133 6.462688 1.301350 8.865829 6.186784 17 C 6.457450 8.095959 2.300788 7.744513 7.710869 18 C 5.734989 7.614979 1.376318 6.843998 7.039706 19 C 8.877306 11.092853 6.465355 1.159306 9.986822 20 C 6.213900 8.285750 2.455674 5.377982 7.509304 21 C 7.218125 9.248087 3.729224 4.819468 8.471397 22 C 7.961556 10.073536 4.867494 3.501175 9.170365 23 C 7.824799 10.033396 5.070902 2.586476 9.005104 24 C 6.909149 9.155153 4.228730 3.501991 8.106029 25 C 6.045695 8.245142 2.849338 4.821079 7.314106 26 C 3.629077 4.166225 4.411394 11.314362 4.264341 27 C 4.008879 4.540349 5.169764 11.529886 4.474952 28 C 4.973220 4.961104 6.512327 12.854686 5.132534 29 C 5.561740 5.071190 7.179929 13.913670 5.583707 30 C 5.291048 4.729140 6.659036 13.743799 5.410238 31 C 4.375685 4.264058 5.336797 12.506182 4.771156 32 H 2.094341 2.144582 6.878299 10.883386 1.077380 33 H 3.224491 2.146679 6.089718 12.471066 3.140215 34 H 3.489383 5.407937 1.967711 8.146243 4.735044 35 H 5.065454 5.869306 3.314984 10.914991 6.008310 36 H 7.344509 8.953395 3.340411 7.705257 8.576516 37 H 7.610620 9.502744 4.075148 5.620155 8.843977 38 H 8.828983 10.891499 5.825489 3.482319 10.005501 39 H 7.090485 9.349107 4.862102 3.484375 8.221733 40 H 5.507955 7.693227 2.492084 5.632723 6.770303 41 H 3.959292 4.911729 4.922409 10.755414 4.542913 42 H 6.473416 5.757271 8.248440 14.921770 6.350128 43 H 6.046245 5.200237 7.413645 14.632968 6.069665 44 H 3.282810 3.900796 3.764377 10.636333 4.106706 45 H 2.614773 4.194880 2.694354 8.932839 3.811810 46 H 5.622788 7.071651 2.925227 9.532048 6.709873 47 H 6.653377 7.842077 3.442705 10.484573 7.719399 48 H 5.883880 6.795909 4.133233 11.228415 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529090 1.560367 0.000000 15 C 5.865806 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055138 4.644124 4.772841 3.903955 4.683450 18 C 6.702959 4.263324 4.239466 3.656738 4.326435 19 C 10.730737 8.837649 8.883713 8.882134 9.192013 20 C 7.543908 5.242766 5.251222 4.912999 5.438426 21 C 8.528462 6.307836 6.508910 6.130991 6.725992 22 C 9.482943 7.379768 7.568370 7.321349 7.829934 23 C 9.563818 7.549693 7.587106 7.508780 7.869181 24 C 8.700069 6.689638 6.544537 6.558746 6.808060 25 C 7.654348 5.489424 5.290312 5.200558 5.507872 26 C 3.286686 2.527581 1.516864 2.516092 3.004560 27 C 4.015940 3.635035 2.525563 3.555352 3.568935 28 C 4.597010 4.770497 3.793369 4.696418 4.573077 29 C 4.611658 5.105913 4.334036 5.072247 5.081580 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636842 7.565516 33 H 1.077257 2.824837 3.698115 4.708379 5.895255 34 H 4.697014 2.633770 1.919648 2.483455 3.013869 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920460 5.584579 5.822669 4.937016 5.689073 37 H 8.702472 6.484981 6.814028 6.306306 7.010539 38 H 10.308085 8.251573 8.534811 8.253746 8.806343 39 H 9.005113 7.135524 6.874238 7.026172 7.143399 40 H 7.113689 4.984610 4.556748 4.566844 4.735443 41 H 4.521890 3.892939 2.721754 3.781077 3.655998 42 H 5.435039 6.152907 5.413376 6.115616 6.037962 43 H 4.440118 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180244 4.173880 2.771184 2.157545 1.088315 47 H 6.752932 4.686625 3.498718 2.163836 1.088398 48 H 5.817111 4.236185 2.805013 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192120 5.723859 10.261831 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072040 8.467760 7.876907 11.882602 8.742264 29 C 6.522584 8.911161 8.508713 12.903268 9.519750 30 C 5.828405 8.133701 7.910525 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429131 7.715334 32 H 7.056276 8.494462 7.725612 10.095598 8.029957 33 H 5.475623 7.186624 7.019944 11.443351 8.012824 34 H 2.475526 4.219763 3.209164 7.091236 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719394 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031657 2.676575 4.580873 2.144141 41 H 4.849161 7.104818 6.271750 9.807043 6.924377 42 H 7.579831 9.970926 9.580757 13.925777 10.588266 43 H 6.473446 8.682418 8.600892 13.557686 9.809166 44 H 3.045361 4.662968 4.600187 9.537714 5.744853 45 H 2.630115 3.928211 3.453823 7.855888 4.313814 46 H 2.745223 4.783694 4.141545 8.473329 5.015215 47 H 2.699290 4.527028 4.395815 9.380710 5.560380 48 H 3.427760 5.713928 5.375396 10.150841 6.475444 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054905 9.002527 7.889290 6.678366 27 C 8.708338 9.621392 9.373711 8.144682 7.051948 28 C 10.085286 11.002943 10.737476 9.490129 8.418094 29 C 10.820779 11.835259 11.697759 10.510048 9.360673 30 C 10.278910 11.387221 11.410100 10.320394 9.088991 31 C 8.922693 10.050316 10.128465 9.088328 7.828925 32 H 8.952151 9.515710 9.234422 8.341247 7.701109 33 H 8.978926 10.029581 10.217178 9.383660 8.255845 34 H 5.152252 6.030220 5.847307 4.707383 3.523103 35 H 6.801949 8.063854 8.378089 7.511906 6.140012 36 H 2.910546 4.235533 5.267108 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289015 9.090322 8.710365 7.424910 6.429674 42 H 11.895412 12.901255 12.738032 11.530914 10.401184 43 H 10.988955 12.147508 12.255280 11.215612 9.954356 44 H 6.706753 7.877218 8.208378 7.448739 6.200840 45 H 5.307361 6.353996 6.568927 5.799439 4.633508 46 H 6.364347 7.339634 7.212867 6.060839 4.841167 47 H 6.750109 7.894852 8.043398 7.082260 5.781777 48 H 7.781489 8.868908 8.852948 7.736321 6.466766 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146367 5.145836 5.725086 6.274675 6.269719 33 H 3.384818 4.294046 4.722384 4.435492 3.549177 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235088 8.257739 9.529634 9.937885 9.111971 37 H 8.324818 9.154258 10.513472 11.134158 10.469990 38 H 10.034886 10.648206 12.030633 12.830820 12.334609 39 H 8.106742 8.179956 9.477248 10.591422 10.541774 40 H 5.850912 6.104238 7.452416 8.450293 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360030 3.612583 4.717626 5.485752 5.324491 47 H 3.996329 4.612016 5.523565 5.913400 5.448328 48 H 2.664193 3.039431 3.796018 4.215344 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728744 0.000000 33 H 2.925688 4.152312 0.000000 34 H 4.416534 5.378311 5.239261 0.000000 35 H 2.802889 7.007241 4.400765 3.492131 0.000000 36 H 7.762245 9.341130 8.022034 5.255940 5.199293 37 H 9.095773 9.397576 9.049933 5.698999 6.827651 38 H 10.983211 10.334221 10.833375 7.059759 8.936285 39 H 9.382305 8.349363 9.757021 4.968035 8.038923 40 H 7.071528 7.170789 7.728590 2.697896 5.585442 41 H 3.358203 5.068173 4.992403 3.153525 4.414106 42 H 3.376697 6.959513 5.209128 6.904069 5.946090 43 H 2.129267 6.949375 3.779321 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532862 2.452072 45 H 4.131226 4.678886 3.707848 2.392765 3.254885 46 H 4.353084 7.437949 6.386788 2.556850 3.053973 47 H 4.501034 8.581265 6.690936 3.842501 2.509435 48 H 3.199724 7.599718 5.770377 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845870 10.140859 7.356135 5.430056 42 H 10.993067 12.212216 13.901576 11.573626 9.471841 43 H 9.607846 11.095331 13.061150 11.490827 9.186494 44 H 5.523318 6.715900 8.683768 7.987758 5.781777 45 H 4.825209 5.497302 7.203556 6.323043 4.276914 46 H 5.801275 6.804488 8.360290 6.285671 3.968369 47 H 5.430134 6.938933 8.819484 7.495884 5.128465 48 H 6.718472 8.073493 9.858022 7.989843 5.623884 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373234 6.437562 6.188005 4.651099 4.329901 47 H 4.721969 6.817000 6.074845 4.767971 4.905318 48 H 3.316995 5.104604 4.705759 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769208292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370736242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000009 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2728 373. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004725 0.000001700 2 9 0.000002508 0.000003803 0.000001783 3 9 -0.000002044 -0.000001726 -0.000000950 4 8 -0.000000825 -0.000001133 -0.000000565 5 7 0.000004162 -0.000001011 0.000000251 6 7 0.000003913 -0.000003075 -0.000000520 7 7 0.000006442 -0.000002477 0.000000101 8 7 -0.000001341 0.000001077 0.000000164 9 7 -0.000003394 -0.000006651 -0.000002892 10 6 0.000005205 -0.000004051 -0.000000549 11 6 0.000005359 -0.000000748 0.000000645 12 6 0.000002637 0.000000416 0.000000598 13 6 0.000000211 0.000000754 0.000000328 14 6 -0.000000908 0.000002709 0.000000791 15 6 -0.000003319 0.000002984 0.000000601 16 6 -0.000000613 0.000002569 0.000000874 17 6 -0.000000411 0.000003222 0.000001069 18 6 -0.000000998 0.000001332 0.000000233 19 6 -0.000003028 -0.000005247 -0.000002501 20 6 -0.000001509 -0.000000412 -0.000000367 21 6 -0.000000960 -0.000000319 -0.000000228 22 6 -0.000001298 -0.000001974 -0.000000961 23 6 -0.000002453 -0.000003666 -0.000001655 24 6 -0.000003075 -0.000003765 -0.000001693 25 6 -0.000002552 -0.000002160 -0.000001164 26 6 0.000000372 0.000000814 0.000000442 27 6 -0.000000822 -0.000000568 -0.000000435 28 6 -0.000001042 -0.000000314 -0.000000159 29 6 0.000000276 0.000001150 0.000000437 30 6 0.000001409 0.000002599 0.000001016 31 6 0.000001233 0.000002485 0.000001083 32 1 0.000005584 -0.000005615 -0.000001148 33 1 0.000005784 0.000000883 0.000001243 34 1 -0.000001108 -0.000000990 -0.000000536 35 1 -0.000000076 0.000004124 0.000001445 36 1 -0.000000051 0.000003890 0.000001380 37 1 -0.000000096 0.000001015 0.000000348 38 1 -0.000000968 -0.000001827 -0.000000807 39 1 -0.000003918 -0.000005067 -0.000002441 40 1 -0.000003047 -0.000002198 -0.000001283 41 1 -0.000001806 -0.000001721 -0.000000905 42 1 0.000000124 0.000001266 0.000000496 43 1 0.000002255 0.000003808 0.000001733 44 1 0.000003422 0.000002036 0.000001229 45 1 0.000002593 0.000000002 0.000000432 46 1 -0.000004183 0.000001591 -0.000000117 47 1 -0.000004151 0.000004333 0.000000906 48 1 -0.000003450 0.000003129 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000051 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 4.09D-11 DEPred=-2.55D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.49472535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92665 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00001 -0.00001 2.15020 A41 2.14722 0.00000 0.00000 0.00001 0.00001 2.14723 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 -0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 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-0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.359700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902093 8.101994 6.705047 2 9 0 -1.702550 11.028494 3.033302 3 9 0 2.318802 9.176363 -0.076760 4 8 0 1.178277 8.316367 4.488208 5 7 0 1.080240 11.285369 4.982135 6 7 0 2.363822 11.070221 5.335455 7 7 0 2.163386 13.021367 4.213843 8 7 0 -0.479516 7.325996 6.511640 9 7 0 3.574672 4.013554 12.030644 10 6 0 2.969231 12.138430 4.853988 11 6 0 0.981894 12.445078 4.312237 12 6 0 0.046768 10.313255 5.239727 13 6 0 0.063704 9.133601 4.237815 14 6 0 -1.257062 8.317693 4.394701 15 6 0 -1.259719 7.087772 3.486250 16 6 0 -1.426519 7.894082 5.823183 17 6 0 -2.170245 7.374708 8.071347 18 6 0 -0.876689 7.028103 7.795293 19 6 0 2.819470 4.524425 11.314635 20 6 0 0.069471 6.386036 8.712875 21 6 0 -0.207177 6.275917 10.079594 22 6 0 0.688085 5.664663 10.935350 23 6 0 1.889305 5.153271 10.433635 24 6 0 2.179087 5.260968 9.070872 25 6 0 1.273988 5.871948 8.223279 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220298 9.175146 1.993037 28 6 0 1.315247 9.632011 0.691709 29 6 0 0.419262 10.535701 0.152284 30 6 0 -0.609689 11.000338 0.959614 31 6 0 -0.701800 10.541735 2.258294 32 1 0 4.029144 12.288301 4.975939 33 1 0 0.044337 12.819378 3.936247 34 1 0 0.998554 7.859045 5.327128 35 1 0 -2.084892 8.972569 4.124033 36 1 0 -2.727247 7.231579 8.980877 37 1 0 -1.123524 6.681892 10.483698 38 1 0 0.467894 5.586069 11.989910 39 1 0 3.106922 4.865003 8.684433 40 1 0 1.491772 5.950213 7.168705 41 1 0 1.938754 8.470442 2.379763 42 1 0 0.529058 10.867716 -0.869134 43 1 0 -1.335763 11.712424 0.596561 44 1 0 -0.907750 10.831021 5.207159 45 1 0 0.197804 9.919825 6.242131 46 1 0 -0.407952 6.452243 3.720825 47 1 0 -2.174158 6.514495 3.626848 48 1 0 -1.195227 7.385575 2.441253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846134 0.000000 3 F 8.625829 5.410559 0.000000 4 O 4.648629 4.215631 4.783233 0.000000 5 N 5.381568 3.407030 5.619107 3.011402 0.000000 6 N 6.198066 4.673011 5.734178 3.115615 1.348595 7 N 7.487684 4.506737 5.763461 4.814845 2.185673 8 N 2.551169 5.225240 7.393339 2.797032 4.522041 9 N 9.328763 12.570227 13.221991 9.008066 10.429907 10 C 7.361501 5.135406 5.788711 4.236682 2.076638 11 C 6.298673 3.293725 5.633393 4.137122 1.342892 12 C 3.966436 2.905166 5.892342 2.415089 1.442021 13 C 3.993420 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789480 2.437134 3.822977 15 C 3.753224 3.991310 5.464711 2.908125 5.033180 16 C 1.731540 4.205255 7.104999 2.957270 4.300236 17 C 1.712111 6.241056 9.475714 4.993817 5.949970 18 C 2.538531 6.273893 8.763299 4.101137 5.465139 19 C 8.172123 11.460019 12.314831 7.979501 9.425276 20 C 3.975686 7.546523 9.492265 4.775295 6.240475 21 C 4.688785 8.629795 10.860235 6.111180 7.261966 22 C 6.060151 9.845211 11.672954 6.988381 8.196761 23 C 6.749432 10.108639 11.262244 6.771915 8.244759 24 C 6.283865 9.207807 9.951332 5.598026 7.363331 25 C 4.971698 7.898455 8.994522 4.464874 6.312501 26 C 5.203111 2.364142 3.615168 2.348881 2.871525 27 C 6.352071 3.613875 2.343239 2.639156 3.661607 28 C 7.502476 4.066980 1.343608 4.020333 4.603974 29 C 7.739059 3.611814 2.347022 4.929683 4.932175 30 C 6.831216 2.344210 3.602362 4.780324 4.372388 31 C 5.528764 1.356124 4.054720 3.668714 3.338857 32 H 8.279917 6.181688 6.175694 4.913408 3.114795 33 H 6.213004 2.659735 5.877838 4.676279 2.126067 34 H 4.144000 4.754262 5.716676 0.972230 3.444617 35 H 2.843827 2.358539 6.089393 3.348357 4.012909 36 H 2.442867 7.130232 10.549199 6.050947 6.849825 37 H 4.411146 8.645034 11.383992 6.626892 7.504383 38 H 6.753997 10.702880 12.724802 8.014655 9.053501 39 H 7.106641 9.646497 9.796298 5.765404 7.683459 40 H 4.914387 7.286576 7.974258 3.589155 5.780514 41 H 6.502125 4.497759 2.584041 2.246687 3.928511 42 H 8.763004 4.498326 2.586835 5.969252 5.891993 43 H 7.266512 2.557343 4.498979 5.744433 5.025207 44 H 3.697115 2.323005 6.408458 3.345427 2.051627 45 H 3.623281 3.890639 6.706695 2.570729 2.056938 46 H 4.224689 4.805283 5.410884 2.565143 5.211979 47 H 3.539118 4.577215 6.402260 3.902243 5.932044 48 H 4.648289 3.725420 4.679285 3.269545 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846360 6.685959 0.000000 9 N 9.802462 12.009780 7.607110 0.000000 10 C 1.318864 1.356005 6.148267 10.857466 0.000000 11 C 2.201574 1.318223 5.760042 11.721216 2.082555 12 C 2.439448 3.586974 3.289141 9.912058 3.467111 13 C 3.200915 4.418592 2.955132 9.963432 4.225016 14 C 4.644591 5.818652 2.463630 10.008941 5.715814 15 C 5.692936 6.888729 3.133441 10.287314 6.727844 16 C 4.969148 6.462696 1.301349 8.865832 6.186797 17 C 6.457530 8.096014 2.300788 7.744512 7.710945 18 C 5.735019 7.614989 1.376318 6.843999 7.039732 19 C 8.877255 11.092778 6.465359 1.159305 9.986765 20 C 6.213904 8.285734 2.455676 5.377983 7.509305 21 C 7.218189 9.248119 3.729227 4.819467 8.471458 22 C 7.961595 10.073543 4.867497 3.501174 9.170402 23 C 7.824762 10.033337 5.070905 2.586476 9.005062 24 C 6.909044 9.155041 4.228733 3.501992 8.105920 25 C 6.045602 8.245046 2.849339 4.821080 7.314012 26 C 3.629037 4.166222 4.411391 11.314358 4.264310 27 C 4.008829 4.540353 5.169768 11.529903 4.474914 28 C 4.973161 4.961098 6.512333 12.854708 5.132481 29 C 5.561680 5.071170 7.179931 13.913678 5.583646 30 C 5.290996 4.729112 6.659033 13.743789 5.410182 31 C 4.375643 4.264039 5.336791 12.506166 4.771114 32 H 2.094341 2.144581 6.878289 10.883329 1.077380 33 H 3.224492 2.146678 6.089689 12.470969 3.140214 34 H 3.489366 5.407939 1.967714 8.146245 4.735036 35 H 5.065446 5.869301 3.314981 10.914989 6.008300 36 H 7.344608 8.953466 3.340410 7.705255 8.576612 37 H 7.610744 9.502831 4.075152 5.620153 8.844099 38 H 8.829056 10.891536 5.825493 3.482317 10.005574 39 H 7.090316 9.348941 4.862103 3.484377 8.221558 40 H 5.507791 7.693081 2.492086 5.632724 6.770143 41 H 3.959249 4.911744 4.922418 10.755445 4.542886 42 H 6.473352 5.757247 8.248444 14.921782 6.350062 43 H 6.046194 5.200202 7.413641 14.632950 6.069608 44 H 3.282814 3.900791 3.764339 10.636255 4.106706 45 H 2.614787 4.194881 2.694317 8.932758 3.811819 46 H 5.622765 7.071650 2.925272 9.532135 6.709855 47 H 6.653363 7.842081 3.442728 10.484634 7.719390 48 H 5.883864 6.795918 4.133261 11.228486 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437221 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865818 3.896836 2.549847 1.529051 0.000000 16 C 5.366095 2.891953 2.504110 1.499575 2.477744 17 C 7.055178 4.644166 4.772861 3.903954 4.683429 18 C 6.702957 4.263322 4.239471 3.656741 4.326444 19 C 10.730657 8.837586 8.883700 8.882144 9.192069 20 C 7.543879 5.242739 5.251220 4.913004 5.438454 21 C 8.528473 6.307845 6.508927 6.130997 6.726005 22 C 9.482931 7.379757 7.568379 7.321356 7.829960 23 C 9.563751 7.549639 7.587096 7.508789 7.869231 24 C 8.699960 6.689549 6.544507 6.558755 6.808128 25 C 7.654253 5.489340 5.290282 5.200566 5.507934 26 C 3.286703 2.527579 1.516863 2.516092 3.004562 27 C 4.015966 3.635032 2.525562 3.555352 3.568936 28 C 4.597031 4.770492 3.793367 4.696419 4.573081 29 C 4.611668 5.105909 4.334036 5.072250 5.081587 30 C 3.982524 4.384334 3.832070 4.406302 4.702617 31 C 3.267449 3.082450 2.547025 3.133514 3.707966 32 H 3.122628 4.453057 5.120710 6.636832 7.565498 33 H 1.077257 2.824840 3.698144 4.708395 5.895284 34 H 4.697018 2.633758 1.919646 2.483461 3.013883 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920511 5.584630 5.822692 4.937014 5.689046 37 H 8.702530 6.485030 6.814063 6.306312 7.010533 38 H 10.308096 8.251582 8.534830 8.253753 8.806360 39 H 9.004963 7.135404 6.874192 7.026181 7.143483 40 H 7.113554 4.984489 4.556694 4.566853 4.735527 41 H 4.521921 3.892938 2.721754 3.781077 3.655998 42 H 5.435047 6.152903 5.413375 6.115619 6.037969 43 H 4.440109 5.042624 4.676276 5.094728 5.453760 44 H 2.641367 1.086391 2.182793 2.664380 4.134891 45 H 3.273559 1.087388 2.157177 2.845427 4.211861 46 H 6.180252 4.173876 2.771177 2.157545 1.088315 47 H 6.752943 4.686626 3.498718 2.163836 1.088399 48 H 5.817131 4.236191 2.805020 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714052 3.015633 2.496410 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192135 5.723864 10.261827 6.736606 27 C 4.828746 7.189104 6.532483 10.539390 7.366122 28 C 6.072043 8.467770 7.876917 11.882620 8.742277 29 C 6.522588 8.911172 8.508720 12.903275 9.519757 30 C 5.828408 8.133712 7.910527 12.685544 9.047988 31 C 4.499302 6.780706 6.560072 11.429115 7.715329 32 H 7.056291 8.494549 7.725648 10.095551 8.029971 33 H 5.475627 7.186644 7.019928 11.443261 8.012783 34 H 2.475536 4.219788 3.209181 7.091238 3.807391 35 H 2.117475 4.259311 4.326529 9.774636 5.691124 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719386 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157447 5.875626 4.619386 2.667693 3.397125 40 H 3.755726 4.031665 2.676578 4.580872 2.144142 41 H 4.849164 7.104832 6.271764 9.807071 6.924397 42 H 7.579835 9.970935 9.580764 13.925787 10.588275 43 H 6.473450 8.682428 8.600893 13.557669 9.809161 44 H 3.045360 4.662999 4.600172 9.537640 5.744814 45 H 2.630128 3.928270 3.453824 7.855811 4.313781 46 H 2.745230 4.783687 4.141572 8.473410 5.015264 47 H 2.699280 4.526981 4.395811 9.380765 5.560399 48 H 3.427759 5.713908 5.375407 10.150906 6.475475 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054918 9.002524 7.889271 6.678347 27 C 8.708366 9.621419 9.373726 8.144680 7.051944 28 C 10.085313 11.002971 10.737493 9.490132 8.418094 29 C 10.820798 11.835277 11.697766 10.510043 9.360667 30 C 10.278921 11.387228 11.410093 10.320375 9.088973 31 C 8.922701 10.050319 10.128453 9.088302 7.828900 32 H 8.952233 9.515768 9.234392 8.341139 7.701018 33 H 8.978912 10.029546 10.217100 9.383555 8.255753 34 H 5.152283 6.030245 5.847312 4.707365 3.523082 35 H 6.801945 8.063850 8.378087 7.511905 6.140011 36 H 2.910537 4.235526 5.267107 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289051 9.090360 8.710391 7.424919 6.429678 42 H 11.895433 12.901275 12.738042 11.530912 10.401181 43 H 10.988960 12.147507 12.255266 11.215587 9.954334 44 H 6.706743 7.877190 8.208313 7.448646 6.200754 45 H 5.307372 6.353982 6.568859 5.799328 4.633403 46 H 6.364382 7.339684 7.212942 6.060933 4.841255 47 H 6.750102 7.894862 8.043445 7.082335 5.781846 48 H 7.781507 8.868940 8.853004 7.736395 6.466832 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376861 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146325 5.145780 5.725010 6.274592 6.269648 33 H 3.384869 4.294110 4.722452 4.435553 3.549226 34 H 3.181955 3.591303 4.973008 5.854834 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037526 36 H 7.235106 8.257753 9.529645 9.937897 9.111984 37 H 8.324850 9.154297 10.513508 11.134188 10.470013 38 H 10.034907 10.648242 12.030669 12.830845 12.334622 39 H 8.106708 8.179943 9.477241 10.591406 10.541743 40 H 5.850874 6.104214 7.452400 8.450274 8.274824 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234494 4.261355 45 H 3.443952 4.433378 5.669100 6.124915 5.452021 46 H 3.360020 3.612569 4.717614 5.485745 5.324486 47 H 3.996336 4.612021 5.523576 5.913418 5.448347 48 H 2.664204 3.039445 3.796032 4.215358 3.950268 31 32 33 34 35 31 C 0.000000 32 H 5.728692 0.000000 33 H 2.925732 4.152311 0.000000 34 H 4.416534 5.378301 5.239273 0.000000 35 H 2.802892 7.007229 4.400775 3.492135 0.000000 36 H 7.762261 9.341241 8.022061 5.255967 5.199289 37 H 9.095796 9.397724 9.049958 5.699045 6.827648 38 H 10.983221 10.334321 10.833357 7.059793 8.936281 39 H 9.382265 8.349178 9.756883 4.967997 8.038922 40 H 7.071490 7.170624 7.728472 2.697834 5.585444 41 H 3.358204 5.068127 4.992465 3.153529 4.414106 42 H 3.376697 6.959421 5.209188 6.904070 5.946094 43 H 2.129267 6.949303 3.779356 6.532674 4.528913 44 H 2.970169 5.152674 2.544651 3.532850 2.452074 45 H 4.131224 4.678898 3.707838 2.392748 3.254893 46 H 4.353078 7.437924 6.386813 2.556866 3.053972 47 H 4.501049 8.581249 6.690964 3.842508 2.509440 48 H 3.199733 7.599698 5.770420 3.655835 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265514 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178084 8.845916 10.140905 7.356131 5.430038 42 H 10.993077 12.212246 13.901602 11.573615 9.471827 43 H 9.607859 11.095349 13.061156 11.490791 9.186463 44 H 5.523359 6.715928 8.683756 7.987640 5.781666 45 H 4.825279 5.497364 7.203565 6.322897 4.276764 46 H 5.801262 6.804502 8.360331 6.285783 3.968484 47 H 5.430078 6.938894 8.819479 7.495985 5.128568 48 H 6.718444 8.073490 9.858045 7.989935 5.623970 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477667 7.181805 6.118635 1.767398 0.000000 46 H 3.373218 6.437555 6.188001 4.651095 4.329902 47 H 4.721969 6.817020 6.074867 4.767973 4.905321 48 H 3.317010 5.104618 4.705768 4.427637 4.775943 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770076022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371604015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000035 -0.000030 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2369 627. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 0.000004685 0.000001698 2 9 0.000002547 0.000003724 0.000001767 3 9 -0.000002306 -0.000001600 -0.000000740 4 8 -0.000001010 -0.000000795 -0.000000381 5 7 0.000003999 -0.000001476 0.000000651 6 7 0.000003762 -0.000003132 -0.000000753 7 7 0.000006064 -0.000002562 0.000000099 8 7 -0.000000983 0.000000858 0.000000154 9 7 -0.000003213 -0.000006699 -0.000002914 10 6 0.000005353 -0.000003906 -0.000000503 11 6 0.000005715 -0.000000464 0.000000486 12 6 0.000002774 0.000000913 0.000000616 13 6 0.000000549 0.000000343 0.000000436 14 6 -0.000000926 0.000002849 0.000000938 15 6 -0.000003342 0.000002898 0.000000286 16 6 -0.000001254 0.000002845 0.000000737 17 6 -0.000000263 0.000003330 0.000001279 18 6 -0.000001119 0.000001288 0.000000217 19 6 -0.000003249 -0.000005278 -0.000002302 20 6 -0.000001541 -0.000000372 -0.000000348 21 6 -0.000000940 -0.000000272 -0.000000208 22 6 -0.000001560 -0.000001819 -0.000000786 23 6 -0.000002266 -0.000003734 -0.000001787 24 6 -0.000003084 -0.000003735 -0.000001944 25 6 -0.000002511 -0.000002147 -0.000001218 26 6 0.000000097 0.000000821 0.000000188 27 6 -0.000000969 -0.000000423 -0.000000315 28 6 -0.000000430 -0.000000500 -0.000000676 29 6 -0.000000020 0.000001169 0.000000596 30 6 0.000001288 0.000002619 0.000001164 31 6 0.000001507 0.000002400 0.000000986 32 1 0.000005573 -0.000005652 -0.000001054 33 1 0.000005817 0.000000708 0.000001099 34 1 -0.000001147 -0.000001012 -0.000000517 35 1 0.000000037 0.000004059 0.000001435 36 1 -0.000000106 0.000003881 0.000001372 37 1 -0.000000051 0.000001005 0.000000346 38 1 -0.000000945 -0.000001828 -0.000000792 39 1 -0.000003901 -0.000005138 -0.000002447 40 1 -0.000003084 -0.000002243 -0.000001270 41 1 -0.000001831 -0.000001746 -0.000000878 42 1 0.000000158 0.000001269 0.000000421 43 1 0.000002287 0.000003789 0.000001706 44 1 0.000003410 0.000001867 0.000001345 45 1 0.000002632 0.000000058 0.000000408 46 1 -0.000004178 0.000001563 -0.000000022 47 1 -0.000004118 0.000004444 0.000000852 48 1 -0.000003423 0.000003150 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000085 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.50D-11 DEPred=-4.36D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.20118625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47904 0.52096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.822279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902075 8.102039 6.705065 2 9 0 -1.702562 11.028478 3.033281 3 9 0 2.318824 9.176358 -0.076745 4 8 0 1.178283 8.316392 4.488227 5 7 0 1.080218 11.285390 4.982136 6 7 0 2.363794 11.070262 5.335489 7 7 0 2.163365 13.021385 4.213837 8 7 0 -0.479515 7.325993 6.511641 9 7 0 3.574662 4.013490 12.030613 10 6 0 2.969204 12.138469 4.854018 11 6 0 0.981877 12.445086 4.312214 12 6 0 0.046749 10.313272 5.239723 13 6 0 0.063704 9.133612 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259698 7.087766 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170227 7.374752 8.071365 18 6 0 -0.876681 7.028118 7.795299 19 6 0 2.819462 4.524375 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207153 6.275942 10.079600 22 6 0 0.688104 5.664672 10.935349 23 6 0 1.889301 5.153239 10.433619 24 6 0 2.179065 5.260911 9.070851 25 6 0 1.273969 5.871908 8.223265 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220310 9.175150 1.993047 28 6 0 1.315261 9.632003 0.691715 29 6 0 0.419268 10.535678 0.152278 30 6 0 -0.609691 11.000313 0.959598 31 6 0 -0.701803 10.541721 2.258283 32 1 0 4.029112 12.288353 4.975992 33 1 0 0.044324 12.819368 3.936193 34 1 0 0.998555 7.859063 5.327143 35 1 0 -2.084889 8.972560 4.124027 36 1 0 -2.727224 7.231638 8.980901 37 1 0 -1.123482 6.681950 10.483714 38 1 0 0.467929 5.586097 11.989913 39 1 0 3.106881 4.864914 8.684401 40 1 0 1.491738 5.950154 7.168686 41 1 0 1.938770 8.470455 2.379783 42 1 0 0.529066 10.867684 -0.869143 43 1 0 -1.335770 11.712388 0.596535 44 1 0 -0.907772 10.831031 5.207143 45 1 0 0.197779 9.919850 6.242131 46 1 0 -0.407933 6.452240 3.720851 47 1 0 -2.174137 6.514489 3.626848 48 1 0 -1.195191 7.385564 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846119 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381530 3.407037 5.619113 3.011397 0.000000 6 N 6.198022 4.673025 5.734210 3.115620 1.348595 7 N 7.487648 4.506749 5.763462 4.814835 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522054 9 N 9.328763 12.570247 13.221968 9.008062 10.429948 10 C 7.361458 5.135422 5.788740 4.236681 2.076638 11 C 6.298641 3.293731 5.633380 4.137109 1.342893 12 C 3.966402 2.905167 5.892344 2.415087 1.442020 13 C 3.993406 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753246 3.991306 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300231 17 C 1.712111 6.241050 9.475708 4.993805 5.949943 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460038 12.314811 7.979498 9.425314 20 C 3.975686 7.546532 9.492253 4.775288 6.240487 21 C 4.688787 8.629800 10.860217 6.111164 7.261958 22 C 6.060152 9.845220 11.672934 6.988367 8.196766 23 C 6.749431 10.108655 11.262226 6.771911 8.244790 24 C 6.283863 9.207828 9.951319 5.598033 7.363383 25 C 4.971696 7.898473 8.994513 4.464881 6.312546 26 C 5.203102 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932186 30 C 6.831208 2.344210 3.602362 4.780324 4.372399 31 C 5.528754 1.356124 4.054720 3.668715 3.338865 32 H 8.279871 6.181707 6.175739 4.913411 3.114795 33 H 6.212979 2.659727 5.877800 4.676258 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444621 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130224 10.549193 6.050933 6.849791 37 H 4.411149 8.645032 11.383972 6.626869 7.504353 38 H 6.753999 10.702887 12.724779 8.014637 9.053495 39 H 7.106638 9.646523 9.796288 5.765420 7.683531 40 H 4.914382 7.286597 7.974255 3.589178 5.780580 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892004 43 H 7.266503 2.557343 4.498978 5.744434 5.025218 44 H 3.697081 2.323005 6.408458 3.345426 2.051628 45 H 3.623236 3.890639 6.706698 2.570729 2.056936 46 H 4.224703 4.805285 5.410892 2.565153 5.211983 47 H 3.539157 4.577205 6.402253 3.902250 5.932043 48 H 4.648312 3.725417 4.679274 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802495 12.009826 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857503 0.000000 11 C 2.201574 1.318223 5.760057 11.721264 2.082555 12 C 2.439447 3.586973 3.289158 9.912094 3.467110 13 C 3.200923 4.418589 2.955137 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133427 10.287282 6.727850 16 C 4.969140 6.462692 1.301349 8.865831 6.186791 17 C 6.457489 8.095987 2.300788 7.744513 7.710906 18 C 5.735004 7.614985 1.376318 6.843999 7.039720 19 C 8.877284 11.092819 6.465357 1.159306 9.986797 20 C 6.213904 8.285744 2.455675 5.377983 7.509306 21 C 7.218162 9.248110 3.729226 4.819467 8.471433 22 C 7.961581 10.073547 4.867496 3.501174 9.170390 23 C 7.824783 10.033371 5.070904 2.586476 9.005086 24 C 6.909096 9.155096 4.228731 3.501991 8.105973 25 C 6.045647 8.245093 2.849338 4.821079 7.314057 26 C 3.629058 4.166223 4.411392 11.314359 4.264326 27 C 4.008856 4.540351 5.169765 11.529893 4.474935 28 C 4.973193 4.961102 6.512329 12.854695 5.132510 29 C 5.561712 5.071181 7.179929 13.913673 5.583679 30 C 5.291023 4.729127 6.659034 13.743793 5.410212 31 C 4.375665 4.264049 5.336794 12.506174 4.771136 32 H 2.094341 2.144582 6.878295 10.883360 1.077380 33 H 3.224491 2.146679 6.089704 12.471022 3.140215 34 H 3.489376 5.407938 1.967711 8.146243 4.735041 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344557 8.953431 3.340411 7.705257 8.576563 37 H 7.610690 9.502797 4.075151 5.620154 8.844046 38 H 8.829027 10.891527 5.825492 3.482318 10.005546 39 H 7.090397 9.349021 4.862102 3.484376 8.221642 40 H 5.507868 7.693149 2.492084 5.632723 6.770217 41 H 3.959273 4.911737 4.922412 10.755426 4.542902 42 H 6.473386 5.757260 8.248441 14.921774 6.350098 43 H 6.046221 5.200220 7.413643 14.632959 6.069638 44 H 3.282812 3.900794 3.764360 10.636297 4.106706 45 H 2.614779 4.194881 2.694338 8.932802 3.811814 46 H 5.622779 7.071652 2.925247 9.532088 6.709867 47 H 6.653371 7.842077 3.442719 10.484605 7.719395 48 H 5.883870 6.795911 4.133246 11.228447 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055159 4.644145 4.772851 3.903954 4.683440 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730701 8.837620 8.883707 8.882138 9.192040 20 C 7.543896 5.242755 5.251221 4.913002 5.438439 21 C 8.528474 6.307845 6.508920 6.130995 6.725997 22 C 9.482944 7.379768 7.568376 7.321353 7.829945 23 C 9.563789 7.549669 7.587101 7.508784 7.869205 24 C 8.700014 6.689594 6.544521 6.558749 6.808093 25 C 7.654300 5.489381 5.290295 5.200561 5.507902 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555352 3.568935 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565508 33 H 1.077258 2.824838 3.698128 4.708386 5.895266 34 H 4.697016 2.633765 1.919647 2.483458 3.013876 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920486 5.584604 5.822680 4.937015 5.689060 37 H 8.702510 6.485012 6.814048 6.306310 7.010535 38 H 10.308100 8.251584 8.534823 8.253750 8.806350 39 H 9.005036 7.135462 6.874212 7.026175 7.143441 40 H 7.113617 4.984546 4.556717 4.566847 4.735485 41 H 4.521905 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261828 6.736605 27 C 4.828745 7.189097 6.532477 10.539381 7.366115 28 C 6.072041 8.467765 7.876912 11.882609 8.742269 29 C 6.522586 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685549 9.047989 31 C 4.499301 6.780700 6.560072 11.429123 7.715332 32 H 7.056284 8.494505 7.725630 10.095578 8.029965 33 H 5.475625 7.186635 7.019938 11.443310 8.012806 34 H 2.475530 4.219774 3.209171 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924385 42 H 7.579832 9.970930 9.580760 13.925780 10.588270 43 H 6.473448 8.682424 8.600893 13.557678 9.809164 44 H 3.045360 4.662984 4.600181 9.537680 5.744836 45 H 2.630122 3.928241 3.453825 7.855853 4.313800 46 H 2.745225 4.783689 4.141556 8.473366 5.015237 47 H 2.699287 4.527007 4.395815 9.380740 5.560392 48 H 3.427759 5.713919 5.375401 10.150870 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889278 6.678354 27 C 8.708352 9.621406 9.373717 8.144678 7.051943 28 C 10.085300 11.002957 10.737483 9.490127 8.418091 29 C 10.820790 11.835269 11.697762 10.510043 9.360668 30 C 10.278918 11.387226 11.410096 10.320383 9.088980 31 C 8.922699 10.050320 10.128459 9.088313 7.828911 32 H 8.952197 9.515745 9.234410 8.341191 7.701061 33 H 8.978926 10.029571 10.217143 9.383608 8.255798 34 H 5.152267 6.030233 5.847308 4.707372 3.523090 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267109 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090340 8.710376 7.424911 6.429672 42 H 11.895424 12.901266 12.738036 11.530910 10.401180 43 H 10.988960 12.147510 12.255274 11.215598 9.954343 44 H 6.706753 7.877209 8.208349 7.448693 6.200797 45 H 5.307373 6.353995 6.568896 5.799385 4.633455 46 H 6.364360 7.339655 7.212901 6.060884 4.841209 47 H 6.750107 7.894859 8.043423 7.082301 5.781816 48 H 7.781497 8.868922 8.852973 7.736356 6.466797 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146348 5.145810 5.725051 6.274637 6.269686 33 H 3.384841 4.294075 4.722415 4.435520 3.549199 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257745 9.529639 9.937891 9.111978 37 H 8.324837 9.154279 10.513492 11.134176 10.470006 38 H 10.034899 10.648225 12.030652 12.830835 12.334619 39 H 8.106722 8.179945 9.477240 10.591410 10.541755 40 H 5.850889 6.104221 7.452403 8.450279 8.274834 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612578 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925707 4.152312 0.000000 34 H 4.416534 5.378307 5.239266 0.000000 35 H 2.802890 7.007234 4.400768 3.492133 0.000000 36 H 7.762253 9.341184 8.022049 5.255952 5.199291 37 H 9.095789 9.397658 9.049956 5.699023 6.827652 38 H 10.983219 10.334279 10.833376 7.059776 8.936284 39 H 9.382282 8.349266 9.756950 4.968013 8.038921 40 H 7.071505 7.170700 7.728526 2.697860 5.585442 41 H 3.358203 5.068153 4.992431 3.153527 4.414105 42 H 3.376697 6.959471 5.209155 6.904070 5.946091 43 H 2.129267 6.949341 3.779336 6.532674 4.528910 44 H 2.970168 5.152673 2.544658 3.532856 2.452072 45 H 4.131225 4.678891 3.707843 2.392757 3.254888 46 H 4.353082 7.437940 6.386800 2.556859 3.053972 47 H 4.501038 8.581258 6.690946 3.842506 2.509436 48 H 3.199725 7.599706 5.770393 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265522 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845894 10.140882 7.356128 5.430042 42 H 10.993071 12.212234 13.901590 11.573616 9.471829 43 H 9.607853 11.095345 13.061157 11.490806 9.186475 44 H 5.523339 6.715922 8.683769 7.987698 5.781718 45 H 4.825244 5.497341 7.203568 6.322969 4.276836 46 H 5.801266 6.804490 8.360306 6.285725 3.968426 47 H 5.430109 6.938914 8.819482 7.495938 5.128521 48 H 6.718459 8.073491 9.858031 7.989886 5.623925 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188003 4.651097 4.329903 47 H 4.721968 6.817005 6.074851 4.767971 4.905321 48 H 3.316999 5.104606 4.705761 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769513155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371041115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000023 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000004691 0.000001701 2 9 0.000002583 0.000003761 0.000001729 3 9 -0.000002036 -0.000001726 -0.000000968 4 8 -0.000000872 -0.000001043 -0.000000500 5 7 0.000003956 -0.000001025 0.000000307 6 7 0.000003882 -0.000003186 -0.000000551 7 7 0.000006264 -0.000002604 0.000000175 8 7 -0.000001206 0.000001027 0.000000129 9 7 -0.000003302 -0.000006686 -0.000002852 10 6 0.000005306 -0.000003832 -0.000000623 11 6 0.000005542 -0.000000726 0.000000589 12 6 0.000002715 0.000000526 0.000000594 13 6 0.000000259 0.000000680 0.000000236 14 6 -0.000000884 0.000002787 0.000000846 15 6 -0.000003349 0.000002989 0.000000537 16 6 -0.000000877 0.000002670 0.000000781 17 6 -0.000000400 0.000003269 0.000001100 18 6 -0.000001047 0.000001284 0.000000334 19 6 -0.000003282 -0.000005129 -0.000002635 20 6 -0.000001536 -0.000000396 -0.000000332 21 6 -0.000000937 -0.000000320 -0.000000213 22 6 -0.000001278 -0.000001971 -0.000000972 23 6 -0.000002340 -0.000003727 -0.000001611 24 6 -0.000003089 -0.000003769 -0.000001638 25 6 -0.000002516 -0.000002172 -0.000001179 26 6 0.000000248 0.000000901 0.000000307 27 6 -0.000000960 -0.000000518 -0.000000262 28 6 -0.000000877 -0.000000389 -0.000000256 29 6 0.000000154 0.000001223 0.000000429 30 6 0.000001308 0.000002597 0.000001214 31 6 0.000001380 0.000002377 0.000001065 32 1 0.000005576 -0.000005641 -0.000001117 33 1 0.000005840 0.000000834 0.000001248 34 1 -0.000001115 -0.000001008 -0.000000528 35 1 -0.000000026 0.000004070 0.000001457 36 1 -0.000000051 0.000003877 0.000001382 37 1 -0.000000086 0.000001015 0.000000344 38 1 -0.000000970 -0.000001822 -0.000000822 39 1 -0.000003924 -0.000005075 -0.000002454 40 1 -0.000003054 -0.000002206 -0.000001304 41 1 -0.000001800 -0.000001730 -0.000000908 42 1 0.000000149 0.000001269 0.000000445 43 1 0.000002275 0.000003800 0.000001714 44 1 0.000003433 0.000001997 0.000001266 45 1 0.000002610 0.000000008 0.000000439 46 1 -0.000004171 0.000001573 -0.000000100 47 1 -0.000004134 0.000004357 0.000000893 48 1 -0.000003437 0.000003119 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006686 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000042 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.68D-11 DEPred=-3.82D-11 R= 4.40D-01 Trust test= 4.40D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.98409232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64490 0.35510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.171525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102025 6.705060 2 9 0 -1.702556 11.028484 3.033290 3 9 0 2.318815 9.176357 -0.076751 4 8 0 1.178282 8.316383 4.488221 5 7 0 1.080226 11.285383 4.982135 6 7 0 2.363806 11.070248 5.335473 7 7 0 2.163371 13.021380 4.213837 8 7 0 -0.479515 7.325995 6.511641 9 7 0 3.574666 4.013512 12.030623 10 6 0 2.969214 12.138457 4.854004 11 6 0 0.981882 12.445084 4.312222 12 6 0 0.046757 10.313266 5.239725 13 6 0 0.063705 9.133608 4.237818 14 6 0 -1.257058 8.317694 4.394703 15 6 0 -1.259706 7.087769 3.486257 16 6 0 -1.426516 7.894089 5.823187 17 6 0 -2.170234 7.374738 8.071359 18 6 0 -0.876684 7.028113 7.795298 19 6 0 2.819464 4.524392 11.314619 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207164 6.275928 10.079598 22 6 0 0.688095 5.664663 10.935348 23 6 0 1.889302 5.153250 10.433625 24 6 0 2.179075 5.260936 9.070859 25 6 0 1.273978 5.871927 8.223271 26 6 0 0.190969 9.630617 2.810352 27 6 0 1.220306 9.175147 1.993043 28 6 0 1.315255 9.632004 0.691713 29 6 0 0.419265 10.535684 0.152280 30 6 0 -0.609690 11.000321 0.959604 31 6 0 -0.701801 10.541726 2.258287 32 1 0 4.029123 12.288336 4.975969 33 1 0 0.044327 12.819371 3.936213 34 1 0 0.998554 7.859056 5.327138 35 1 0 -2.084889 8.972565 4.124029 36 1 0 -2.727232 7.231619 8.980893 37 1 0 -1.123502 6.681920 10.483708 38 1 0 0.467912 5.586077 11.989910 39 1 0 3.106899 4.864953 8.684414 40 1 0 1.491754 5.950183 7.168695 41 1 0 1.938763 8.470449 2.379776 42 1 0 0.529062 10.867693 -0.869140 43 1 0 -1.335767 11.712400 0.596545 44 1 0 -0.907763 10.831027 5.207150 45 1 0 0.197790 9.919842 6.242131 46 1 0 -0.407942 6.452240 3.720845 47 1 0 -2.174147 6.514494 3.626846 48 1 0 -1.195200 7.385569 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381544 3.407033 5.619112 3.011400 0.000000 6 N 6.198039 4.673018 5.734197 3.115618 1.348595 7 N 7.487660 4.506742 5.763464 4.814840 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570239 13.221975 9.008062 10.429934 10 C 7.361474 5.135414 5.788730 4.236683 2.076638 11 C 6.298651 3.293727 5.633387 4.137115 1.342893 12 C 3.966414 2.905166 5.892344 2.415088 1.442020 13 C 3.993411 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753239 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475710 4.993809 5.949953 18 C 2.538531 6.273894 8.763294 4.101131 5.465138 19 C 8.172122 11.460031 12.314818 7.979498 9.425302 20 C 3.975686 7.546529 9.492257 4.775290 6.240484 21 C 4.688786 8.629800 10.860225 6.111171 7.261966 22 C 6.060152 9.845218 11.672942 6.988373 8.196769 23 C 6.749432 10.108649 11.262232 6.771912 8.244781 24 C 6.283864 9.207818 9.951323 5.598028 7.363363 25 C 4.971697 7.898464 8.994515 4.464876 6.312528 26 C 5.203105 2.364142 3.615168 2.348882 2.871528 27 C 6.352068 3.613875 2.343239 2.639158 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603979 29 C 7.739054 3.611813 2.347022 4.929685 4.932182 30 C 6.831210 2.344210 3.602363 4.780324 4.372394 31 C 5.528757 1.356124 4.054720 3.668715 3.338861 32 H 8.279889 6.181697 6.175723 4.913411 3.114795 33 H 6.212986 2.659727 5.877816 4.676267 2.126067 34 H 4.143990 4.754262 5.716676 0.972230 3.444621 35 H 2.843828 2.358537 6.089392 3.348357 4.012908 36 H 2.442867 7.130226 10.549195 6.050938 6.849804 37 H 4.411148 8.645036 11.383982 6.626880 7.504372 38 H 6.753998 10.702886 12.724789 8.014645 9.053504 39 H 7.106639 9.646511 9.796289 5.765411 7.683501 40 H 4.914384 7.286586 7.974253 3.589165 5.780550 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892000 43 H 7.266506 2.557343 4.498979 5.744433 5.025213 44 H 3.697092 2.323005 6.408459 3.345426 2.051627 45 H 3.623253 3.890639 6.706697 2.570728 2.056937 46 H 4.224696 4.805286 5.410892 2.565152 5.211984 47 H 3.539145 4.577205 6.402253 3.902249 5.932043 48 H 4.648305 3.725418 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685968 0.000000 9 N 9.802486 12.009812 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857493 0.000000 11 C 2.201574 1.318223 5.760052 11.721248 2.082555 12 C 2.439447 3.586974 3.289153 9.912081 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225019 14 C 4.644594 5.818652 2.463628 10.008936 5.715816 15 C 5.692941 6.888728 3.133432 10.287292 6.727848 16 C 4.969144 6.462694 1.301349 8.865831 6.186794 17 C 6.457506 8.095997 2.300788 7.744513 7.710922 18 C 5.735012 7.614988 1.376318 6.843999 7.039727 19 C 8.877277 11.092808 6.465357 1.159306 9.986790 20 C 6.213907 8.285743 2.455675 5.377983 7.509309 21 C 7.218179 9.248119 3.729227 4.819467 8.471450 22 C 7.961593 10.073551 4.867497 3.501174 9.170402 23 C 7.824780 10.033362 5.070905 2.586476 9.005082 24 C 6.909077 9.155076 4.228731 3.501991 8.105954 25 C 6.045630 8.245075 2.849338 4.821079 7.314040 26 C 3.629049 4.166223 4.411392 11.314357 4.264319 27 C 4.008845 4.540353 5.169766 11.529896 4.474928 28 C 4.973180 4.961102 6.512330 12.854698 5.132500 29 C 5.561699 5.071177 7.179929 13.913674 5.583666 30 C 5.291011 4.729120 6.659034 13.743791 5.410199 31 C 4.375655 4.264044 5.336793 12.506170 4.771126 32 H 2.094341 2.144582 6.878295 10.883354 1.077380 33 H 3.224491 2.146678 6.089698 12.471003 3.140215 34 H 3.489375 5.407941 1.967712 8.146243 4.735042 35 H 5.065448 5.869300 3.314982 10.914989 6.008302 36 H 7.344578 8.953443 3.340411 7.705257 8.576582 37 H 7.610720 9.502818 4.075152 5.620154 8.844076 38 H 8.829047 10.891539 5.825493 3.482318 10.005566 39 H 7.090365 9.348989 4.862102 3.484376 8.221609 40 H 5.507835 7.693119 2.492084 5.632723 6.770186 41 H 3.959264 4.911742 4.922414 10.755432 4.542897 42 H 6.473372 5.757256 8.248442 14.921776 6.350083 43 H 6.046209 5.200211 7.413642 14.632955 6.069624 44 H 3.282813 3.900793 3.764351 10.636280 4.106707 45 H 2.614782 4.194881 2.694331 8.932785 3.811816 46 H 5.622777 7.071655 2.925254 9.532102 6.709866 47 H 6.653369 7.842078 3.442725 10.484619 7.719393 48 H 5.883865 6.795911 4.133250 11.228459 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055165 4.644152 4.772855 3.903954 4.683436 18 C 6.702959 4.263324 4.239469 3.656740 4.326441 19 C 10.730687 8.837608 8.883704 8.882140 9.192050 20 C 7.543891 5.242749 5.251220 4.913002 5.438444 21 C 8.528478 6.307848 6.508924 6.130996 6.725999 22 C 9.482944 7.379767 7.568378 7.321354 7.829950 23 C 9.563777 7.549658 7.587099 7.508785 7.869214 24 C 8.699994 6.689575 6.544514 6.558751 6.808106 25 C 7.654281 5.489364 5.290289 5.200562 5.507914 26 C 3.286698 2.527580 1.516864 2.516092 3.004560 27 C 4.015959 3.635034 2.525562 3.555352 3.568934 28 C 4.597026 4.770495 3.793368 4.696418 4.573077 29 C 4.611666 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384335 3.832071 4.406300 4.702612 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077257 2.824838 3.698134 4.708388 5.895272 34 H 4.697019 2.633763 1.919646 2.483459 3.013878 35 H 4.636690 2.754301 2.157624 1.089690 2.154098 36 H 7.920495 5.584613 5.822684 4.937014 5.689055 37 H 8.702525 6.485024 6.814056 6.306312 7.010533 38 H 10.308105 8.251587 8.534828 8.253752 8.806353 39 H 9.005006 7.135437 6.874202 7.026176 7.143457 40 H 7.113589 4.984520 4.556704 4.566848 4.735502 41 H 4.521913 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037964 43 H 4.440111 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664379 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180253 4.173880 2.771182 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708589 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427170 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192130 5.723862 10.261827 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467766 7.876914 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828406 8.133708 7.910526 12.685546 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056288 8.494523 7.725640 10.095573 8.029971 33 H 5.475624 7.186637 7.019934 11.443293 8.012798 34 H 2.475532 4.219778 3.209174 7.091236 3.807386 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719387 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667692 3.397125 40 H 3.755724 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807060 6.924389 42 H 7.579832 9.970931 9.580761 13.925782 10.588271 43 H 6.473448 8.682425 8.600892 13.557674 9.809162 44 H 3.045359 4.662988 4.600176 9.537665 5.744827 45 H 2.630126 3.928252 3.453826 7.855838 4.313794 46 H 2.745226 4.783685 4.141559 8.473379 5.015244 47 H 2.699287 4.527001 4.395817 9.380753 5.560398 48 H 3.427759 5.713916 5.375403 10.150881 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678350 27 C 8.708358 9.621412 9.373720 8.144677 7.051941 28 C 10.085306 11.002963 10.737487 9.490128 8.418091 29 C 10.820794 11.835273 11.697763 10.510041 9.360666 30 C 10.278920 11.387228 11.410095 10.320378 9.088976 31 C 8.922701 10.050320 10.128457 9.088307 7.828905 32 H 8.952219 9.515762 9.234409 8.341173 7.701046 33 H 8.978924 10.029566 10.217128 9.383586 8.255779 34 H 5.152274 6.030238 5.847309 4.707367 3.523085 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267109 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289040 9.090348 8.710381 7.424913 6.429673 42 H 11.895428 12.901270 12.738038 11.530909 10.401179 43 H 10.988961 12.147510 12.255271 11.215592 9.954338 44 H 6.706751 7.877203 8.208335 7.448673 6.200778 45 H 5.307376 6.353993 6.568883 5.799362 4.633433 46 H 6.364364 7.339661 7.212913 6.060900 4.841225 47 H 6.750107 7.894862 8.043435 7.082318 5.781832 48 H 7.781499 8.868927 8.852983 7.736368 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146339 5.145799 5.725036 6.274619 6.269670 33 H 3.384851 4.294089 4.722431 4.435533 3.549208 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876130 4.948629 4.037523 36 H 7.235100 8.257748 9.529641 9.937892 9.111980 37 H 8.324845 9.154288 10.513501 11.134183 10.470011 38 H 10.034904 10.648233 12.030660 12.830840 12.334622 39 H 8.106714 8.179941 9.477237 10.591406 10.541748 40 H 5.850880 6.104215 7.452399 8.450274 8.274827 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523568 5.913405 5.448334 48 H 2.664195 3.039434 3.796021 4.215348 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728707 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378308 5.239270 0.000000 35 H 2.802890 7.007231 4.400768 3.492133 0.000000 36 H 7.762255 9.341207 8.022052 5.255957 5.199291 37 H 9.095794 9.397693 9.049962 5.699033 6.827652 38 H 10.983222 10.334306 10.833375 7.059783 8.936284 39 H 9.382273 8.349232 9.756922 4.968005 8.038921 40 H 7.071496 7.170668 7.728501 2.697846 5.585441 41 H 3.358203 5.068145 4.992446 3.153528 4.414105 42 H 3.376697 6.959451 5.209168 6.904070 5.946091 43 H 2.129267 6.949324 3.779342 6.532674 4.528910 44 H 2.970170 5.152674 2.544656 3.532853 2.452072 45 H 4.131225 4.678894 3.707841 2.392754 3.254891 46 H 4.353083 7.437938 6.386807 2.556862 3.053972 47 H 4.501039 8.581255 6.690950 3.842508 2.509436 48 H 3.199727 7.599700 5.770401 3.655823 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265518 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845904 10.140892 7.356127 5.430037 42 H 10.993073 12.212241 13.901596 11.573613 9.471825 43 H 9.607855 11.095349 13.061158 11.490798 9.186467 44 H 5.523345 6.715928 8.683767 7.987672 5.781693 45 H 4.825258 5.497355 7.203571 6.322938 4.276804 46 H 5.801262 6.804490 8.360311 6.285746 3.968447 47 H 5.430101 6.938908 8.819483 7.495961 5.128545 48 H 6.718455 8.073490 9.858034 7.989902 5.623940 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713564 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373228 6.437560 6.188005 4.651097 4.329903 47 H 4.721967 6.817006 6.074852 4.767970 4.905323 48 H 3.316998 5.104608 4.705763 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770158260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371686214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000004 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3466 3289. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004722 0.000001685 2 9 0.000002541 0.000003769 0.000001753 3 9 -0.000002090 -0.000001700 -0.000000908 4 8 -0.000000859 -0.000001074 -0.000000483 5 7 0.000003993 -0.000001111 0.000000339 6 7 0.000003876 -0.000003104 -0.000000504 7 7 0.000006286 -0.000002491 0.000000068 8 7 -0.000001292 0.000001000 0.000000111 9 7 -0.000003390 -0.000006654 -0.000002946 10 6 0.000005303 -0.000003978 -0.000000525 11 6 0.000005455 -0.000000761 0.000000553 12 6 0.000002672 0.000000542 0.000000601 13 6 0.000000287 0.000000760 0.000000344 14 6 -0.000000907 0.000002737 0.000000862 15 6 -0.000003337 0.000002953 0.000000509 16 6 -0.000000820 0.000002662 0.000000831 17 6 -0.000000321 0.000003277 0.000001136 18 6 -0.000001061 0.000001296 0.000000305 19 6 -0.000002838 -0.000005408 -0.000002215 20 6 -0.000001515 -0.000000386 -0.000000418 21 6 -0.000000927 -0.000000296 -0.000000221 22 6 -0.000001497 -0.000001857 -0.000000858 23 6 -0.000002545 -0.000003614 -0.000001718 24 6 -0.000003087 -0.000003740 -0.000001973 25 6 -0.000002581 -0.000002153 -0.000001202 26 6 0.000000211 0.000000885 0.000000357 27 6 -0.000000903 -0.000000519 -0.000000331 28 6 -0.000000900 -0.000000318 -0.000000372 29 6 0.000000190 0.000001161 0.000000478 30 6 0.000001364 0.000002566 0.000001145 31 6 0.000001395 0.000002385 0.000001040 32 1 0.000005597 -0.000005620 -0.000001107 33 1 0.000005841 0.000000839 0.000001215 34 1 -0.000001108 -0.000000987 -0.000000562 35 1 -0.000000034 0.000004077 0.000001450 36 1 -0.000000055 0.000003883 0.000001385 37 1 -0.000000078 0.000001039 0.000000355 38 1 -0.000000937 -0.000001820 -0.000000798 39 1 -0.000003882 -0.000005133 -0.000002442 40 1 -0.000003063 -0.000002233 -0.000001266 41 1 -0.000001783 -0.000001736 -0.000000888 42 1 0.000000138 0.000001255 0.000000485 43 1 0.000002254 0.000003803 0.000001711 44 1 0.000003471 0.000001980 0.000001275 45 1 0.000002610 0.000000027 0.000000383 46 1 -0.000004188 0.000001589 -0.000000100 47 1 -0.000004128 0.000004369 0.000000891 48 1 -0.000003436 0.000003119 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.09D-11 DEPred=-9.17D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.92153143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85903 0.00000 0.00000 0.00002 0.00002 -0.85901 D7 -2.94173 0.00000 0.00000 0.00002 0.00002 -2.94171 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 -0.00000 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-3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.301780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102069 6.705077 2 9 0 -1.702570 11.028467 3.033267 3 9 0 2.318838 9.176356 -0.076735 4 8 0 1.178288 8.316409 4.488239 5 7 0 1.080203 11.285404 4.982137 6 7 0 2.363775 11.070289 5.335513 7 7 0 2.163350 13.021398 4.213835 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574656 4.013449 12.030592 10 6 0 2.969186 12.138494 4.854039 11 6 0 0.981865 12.445091 4.312200 12 6 0 0.046737 10.313284 5.239721 13 6 0 0.063704 9.133619 4.237822 14 6 0 -1.257052 8.317693 4.394705 15 6 0 -1.259682 7.087762 3.486267 16 6 0 -1.426512 7.894096 5.823191 17 6 0 -2.170215 7.374781 8.071376 18 6 0 -0.876676 7.028128 7.795303 19 6 0 2.819456 4.524343 11.314596 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207137 6.275961 10.079604 22 6 0 0.688118 5.664681 10.935348 23 6 0 1.889298 5.153218 10.433609 24 6 0 2.179048 5.260872 9.070836 25 6 0 1.273956 5.871880 8.223255 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220318 9.175152 1.993054 28 6 0 1.315270 9.631998 0.691719 29 6 0 0.419272 10.535664 0.152273 30 6 0 -0.609693 11.000296 0.959588 31 6 0 -0.701806 10.541712 2.258275 32 1 0 4.029090 12.288387 4.976030 33 1 0 0.044316 12.819360 3.936157 34 1 0 0.998555 7.859075 5.327152 35 1 0 -2.084888 8.972554 4.124021 36 1 0 -2.727208 7.231678 8.980916 37 1 0 -1.123452 6.681992 10.483725 38 1 0 0.467954 5.586120 11.989915 39 1 0 3.106852 4.864851 8.684379 40 1 0 1.491713 5.950110 7.168673 41 1 0 1.938780 8.470465 2.379796 42 1 0 0.529071 10.867665 -0.869149 43 1 0 -1.335775 11.712364 0.596518 44 1 0 -0.907787 10.831037 5.207133 45 1 0 0.197762 9.919866 6.242131 46 1 0 -0.407918 6.452239 3.720869 47 1 0 -2.174122 6.514483 3.626848 48 1 0 -1.195166 7.385555 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846109 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648610 4.215631 4.783236 0.000000 5 N 5.381504 3.407043 5.619118 3.011394 0.000000 6 N 6.197991 4.673035 5.734233 3.115624 1.348594 7 N 7.487623 4.506756 5.763463 4.814828 2.185673 8 N 2.551168 5.225253 7.393329 2.797032 4.522063 9 N 9.328763 12.570260 13.221953 9.008059 10.429973 10 C 7.361429 5.135433 5.788761 4.236681 2.076638 11 C 6.298619 3.293735 5.633371 4.137100 1.342893 12 C 3.966379 2.905167 5.892346 2.415086 1.442020 13 C 3.993396 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789478 2.437136 3.822977 15 C 3.753262 3.991305 5.464706 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957267 4.300228 17 C 1.712111 6.241046 9.475705 4.993797 5.949924 18 C 2.538531 6.273898 8.763286 4.101124 5.465133 19 C 8.172122 11.460050 12.314798 7.979495 9.425337 20 C 3.975685 7.546538 9.492245 4.775284 6.240494 21 C 4.688788 8.629803 10.860205 6.111153 7.261951 22 C 6.060153 9.845225 11.672920 6.988357 8.196766 23 C 6.749431 10.108666 11.262214 6.771907 8.244810 24 C 6.283862 9.207842 9.951312 5.598037 7.363417 25 C 4.971695 7.898485 8.994508 4.464887 6.312577 26 C 5.203096 2.364142 3.615168 2.348882 2.871533 27 C 6.352062 3.613875 2.343239 2.639159 3.661614 28 C 7.502470 4.066981 1.343607 4.020337 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932193 30 C 6.831202 2.344210 3.602362 4.780325 4.372406 31 C 5.528747 1.356124 4.054720 3.668715 3.338871 32 H 8.279840 6.181720 6.175770 4.913413 3.114795 33 H 6.212963 2.659722 5.877775 4.676244 2.126066 34 H 4.143977 4.754264 5.716674 0.972230 3.444624 35 H 2.843830 2.358535 6.089391 3.348357 4.012909 36 H 2.442867 7.130218 10.549189 6.050924 6.849767 37 H 4.411151 8.645029 11.383959 6.626852 7.504330 38 H 6.754001 10.702890 12.724763 8.014623 9.053488 39 H 7.106636 9.646541 9.796282 5.765431 7.683580 40 H 4.914379 7.286613 7.974254 3.589196 5.780626 41 H 6.502118 4.497759 2.584041 2.246690 3.928514 42 H 8.762996 4.498326 2.586834 5.969255 5.892012 43 H 7.266497 2.557343 4.498978 5.744434 5.025227 44 H 3.697058 2.323004 6.408458 3.345425 2.051628 45 H 3.623206 3.890638 6.706701 2.570728 2.056935 46 H 4.224712 4.805287 5.410897 2.565158 5.211986 47 H 3.539184 4.577199 6.402248 3.902253 5.932043 48 H 4.648329 3.725417 4.679265 3.269535 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685978 0.000000 9 N 9.802514 12.009854 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857525 0.000000 11 C 2.201574 1.318223 5.760066 11.721294 2.082555 12 C 2.439447 3.586973 3.289170 9.912117 3.467110 13 C 3.200929 4.418587 2.955140 9.963442 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692950 6.888726 3.133416 10.287259 6.727854 16 C 4.969136 6.462690 1.301350 8.865829 6.186786 17 C 6.457461 8.095968 2.300788 7.744513 7.710880 18 C 5.734994 7.614982 1.376318 6.843998 7.039711 19 C 8.877301 11.092845 6.465355 1.159306 9.986817 20 C 6.213902 8.285750 2.455675 5.377982 7.509306 21 C 7.218141 9.248101 3.729225 4.819468 8.471413 22 C 7.961568 10.073546 4.867495 3.501175 9.170378 23 C 7.824796 10.033391 5.070903 2.586476 9.005100 24 C 6.909131 9.155133 4.228730 3.501990 8.106009 25 C 6.045677 8.245124 2.849337 4.821078 7.314087 26 C 3.629073 4.166225 4.411393 11.314359 4.264338 27 C 4.008875 4.540351 5.169763 11.529885 4.474950 28 C 4.973215 4.961105 6.512327 12.854686 5.132531 29 C 5.561735 5.071189 7.179928 13.913669 5.583702 30 C 5.291042 4.729137 6.659035 13.743796 5.410232 31 C 4.375680 4.264056 5.336796 12.506179 4.771151 32 H 2.094341 2.144582 6.878299 10.883379 1.077380 33 H 3.224491 2.146679 6.089714 12.471056 3.140215 34 H 3.489383 5.407938 1.967710 8.146241 4.735045 35 H 5.065453 5.869304 3.314984 10.914990 6.008308 36 H 7.344522 8.953406 3.340411 7.705258 8.576529 37 H 7.610650 9.502771 4.075150 5.620155 8.844007 38 H 8.829004 10.891517 5.825491 3.482319 10.005523 39 H 7.090453 9.349075 4.862101 3.484374 8.221699 40 H 5.507921 7.693196 2.492083 5.632722 6.770269 41 H 3.959289 4.911733 4.922408 10.755414 4.542913 42 H 6.473410 5.757270 8.248439 14.921768 6.350123 43 H 6.046239 5.200233 7.413644 14.632965 6.069659 44 H 3.282811 3.900796 3.764373 10.636324 4.106706 45 H 2.614774 4.194880 2.694351 8.932830 3.811810 46 H 5.622788 7.071654 2.925230 9.532055 6.709874 47 H 6.653376 7.842076 3.442711 10.484585 7.719398 48 H 5.883875 6.795907 4.133235 11.228420 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055145 4.644131 4.772844 3.903955 4.683447 18 C 6.702961 4.263325 4.239467 3.656738 4.326436 19 C 10.730729 8.837642 8.883710 8.882135 9.192019 20 C 7.543906 5.242764 5.251221 4.912999 5.438429 21 C 8.528473 6.307844 6.508915 6.130993 6.725992 22 C 9.482950 7.379773 7.568373 7.321350 7.829935 23 C 9.563812 7.549688 7.587104 7.508780 7.869186 24 C 8.700051 6.689624 6.544530 6.558746 6.808069 25 C 7.654331 5.489409 5.290305 5.200558 5.507880 26 C 3.286688 2.527581 1.516864 2.516092 3.004559 27 C 4.015943 3.635035 2.525563 3.555352 3.568933 28 C 4.597013 4.770497 3.793369 4.696418 4.573075 29 C 4.611660 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384338 3.832071 4.406298 4.702608 31 C 3.267447 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824837 3.698117 4.708380 5.895256 34 H 4.697015 2.633769 1.919647 2.483455 3.013871 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920468 5.584586 5.822672 4.937016 5.689070 37 H 8.702494 6.484998 6.814038 6.306309 7.010537 38 H 10.308099 8.251583 8.534817 8.253748 8.806343 39 H 9.005085 7.135502 6.874226 7.026171 7.143411 40 H 7.113660 4.984586 4.556733 4.566843 4.735455 41 H 4.521894 3.892940 2.721754 3.781077 3.655996 42 H 5.435041 6.152908 5.413376 6.115615 6.037959 43 H 4.440117 5.042628 4.676277 5.094724 5.453750 44 H 2.641375 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173882 2.771185 2.157545 1.088315 47 H 6.752931 4.686625 3.498717 2.163836 1.088398 48 H 5.817109 4.236184 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714053 3.015636 2.496411 3.708589 1.398779 22 C 5.964571 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261829 6.736604 27 C 4.828744 7.189093 6.532473 10.539375 7.366111 28 C 6.072040 8.467761 7.876908 11.882602 8.742265 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499299 6.780695 6.560072 11.429128 7.715333 32 H 7.056279 8.494474 7.725618 10.095593 8.029960 33 H 5.475624 7.186629 7.019944 11.443342 8.012821 34 H 2.475527 4.219765 3.209164 7.091234 3.807380 35 H 2.117476 4.259316 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825103 2.719392 2.721822 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755721 4.031660 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579830 9.970927 9.580757 13.925776 10.588266 43 H 6.473446 8.682420 8.600892 13.557684 9.809166 44 H 3.045361 4.662973 4.600186 9.537706 5.744849 45 H 2.630118 3.928220 3.453825 7.855880 4.313812 46 H 2.745222 4.783689 4.141545 8.473335 5.015217 47 H 2.699291 4.527025 4.395818 9.380722 5.560387 48 H 3.427760 5.713927 5.375396 10.150846 6.475446 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678360 27 C 8.708343 9.621397 9.373711 8.144677 7.051943 28 C 10.085291 11.002948 10.737476 9.490124 8.418090 29 C 10.820783 11.835263 11.697759 10.510043 9.360668 30 C 10.278915 11.387225 11.410098 10.320388 9.088985 31 C 8.922697 10.050319 10.128464 9.088321 7.828918 32 H 8.952170 9.515726 9.234420 8.341226 7.701091 33 H 8.978933 10.029586 10.217170 9.383643 8.255829 34 H 5.152257 6.030224 5.847306 4.707377 3.523096 35 H 6.801950 8.063855 8.378089 7.511905 6.140010 36 H 2.910544 4.235532 5.267109 5.288054 4.293299 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289020 9.090327 8.710366 7.424906 6.429669 42 H 11.895417 12.901259 12.738032 11.530909 10.401179 43 H 10.988959 12.147511 12.255278 11.215605 9.954349 44 H 6.706758 7.877220 8.208372 7.448724 6.200825 45 H 5.307371 6.354001 6.568920 5.799422 4.633491 46 H 6.364346 7.339635 7.212872 6.060849 4.841177 47 H 6.750110 7.894856 8.043408 7.082276 5.781793 48 H 7.781490 8.868910 8.852952 7.736328 6.466773 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145831 5.725080 6.274668 6.269712 33 H 3.384822 4.294052 4.722391 4.435498 3.549181 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948627 4.037521 36 H 7.235091 8.257740 9.529635 9.937887 9.111973 37 H 8.324827 9.154267 10.513481 11.134167 10.469999 38 H 10.034892 10.648213 12.030640 12.830827 12.334615 39 H 8.106731 8.179948 9.477240 10.591413 10.541764 40 H 5.850900 6.104227 7.452406 8.450283 8.274842 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360031 3.612583 4.717627 5.485753 5.324492 47 H 3.996327 4.612013 5.523562 5.913396 5.448324 48 H 2.664190 3.039427 3.796013 4.215340 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728738 0.000000 33 H 2.925691 4.152312 0.000000 34 H 4.416534 5.378311 5.239262 0.000000 35 H 2.802889 7.007239 4.400764 3.492131 0.000000 36 H 7.762248 9.341144 8.022040 5.255942 5.199293 37 H 9.095782 9.397609 9.049951 5.699007 6.827654 38 H 10.983217 10.334247 10.833386 7.059765 8.936286 39 H 9.382294 8.349327 9.756995 4.968025 8.038921 40 H 7.071516 7.170754 7.728565 2.697879 5.585440 41 H 3.358203 5.068171 4.992409 3.153526 4.414105 42 H 3.376697 6.959505 5.209134 6.904069 5.946089 43 H 2.129267 6.949367 3.779323 6.532674 4.528908 44 H 2.970168 5.152673 2.544663 3.532860 2.452072 45 H 4.131226 4.678887 3.707847 2.392763 3.254886 46 H 4.353085 7.437950 6.386792 2.556853 3.053973 47 H 4.501031 8.581264 6.690935 3.842504 2.509433 48 H 3.199722 7.599712 5.770377 3.655811 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178070 8.845878 10.140866 7.356127 5.430046 42 H 10.993068 12.212225 13.901582 11.573618 9.471832 43 H 9.607849 11.095340 13.061156 11.490817 9.186483 44 H 5.523325 6.715914 8.683775 7.987737 5.781754 45 H 4.825220 5.497322 7.203567 6.323018 4.276885 46 H 5.801269 6.804483 8.360289 6.285685 3.968385 47 H 5.430131 6.938928 8.819485 7.495905 5.128487 48 H 6.718469 8.073491 9.858022 7.989852 5.623893 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373234 6.437562 6.188006 4.651099 4.329902 47 H 4.721966 6.816996 6.074841 4.767970 4.905321 48 H 3.316990 5.104600 4.705757 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769346809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370874754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004780 0.000001768 2 9 0.000002512 0.000003814 0.000001772 3 9 -0.000001977 -0.000001756 -0.000001009 4 8 -0.000000743 -0.000001196 -0.000000642 5 7 0.000004024 -0.000000845 0.000000106 6 7 0.000004153 -0.000003163 -0.000000349 7 7 0.000006427 -0.000002712 0.000000231 8 7 -0.000001342 0.000000955 0.000000514 9 7 -0.000003480 -0.000006615 -0.000002933 10 6 0.000005100 -0.000003856 -0.000000711 11 6 0.000005488 -0.000000594 0.000000569 12 6 0.000002592 0.000000233 0.000000586 13 6 0.000000146 0.000000782 0.000000278 14 6 -0.000000863 0.000002702 0.000000611 15 6 -0.000003310 0.000003019 0.000000671 16 6 -0.000000448 0.000002504 0.000000956 17 6 -0.000000298 0.000003164 0.000000986 18 6 -0.000000883 0.000001366 0.000000096 19 6 -0.000002683 -0.000005436 -0.000002255 20 6 -0.000001565 -0.000000401 -0.000000304 21 6 -0.000000993 -0.000000254 -0.000000512 22 6 -0.000001503 -0.000001883 -0.000000944 23 6 -0.000002536 -0.000003615 -0.000001722 24 6 -0.000003033 -0.000003746 -0.000001891 25 6 -0.000002764 -0.000002076 -0.000001132 26 6 0.000000462 0.000000819 0.000000466 27 6 -0.000000766 -0.000000613 -0.000000470 28 6 -0.000001152 -0.000000317 0.000000019 29 6 0.000000309 0.000001176 0.000000394 30 6 0.000001417 0.000002601 0.000001000 31 6 0.000001100 0.000002565 0.000001099 32 1 0.000005547 -0.000005641 -0.000001155 33 1 0.000005783 0.000000888 0.000001298 34 1 -0.000001145 -0.000001004 -0.000000500 35 1 -0.000000133 0.000004170 0.000001441 36 1 -0.000000023 0.000003901 0.000001336 37 1 -0.000000047 0.000000989 0.000000358 38 1 -0.000000951 -0.000001851 -0.000000724 39 1 -0.000003868 -0.000005089 -0.000002424 40 1 -0.000003021 -0.000002208 -0.000001249 41 1 -0.000001807 -0.000001706 -0.000000910 42 1 0.000000121 0.000001268 0.000000493 43 1 0.000002259 0.000003799 0.000001743 44 1 0.000003372 0.000002101 0.000001196 45 1 0.000002594 -0.000000045 0.000000509 46 1 -0.000004166 0.000001590 -0.000000127 47 1 -0.000004177 0.000004305 0.000000931 48 1 -0.000003453 0.000003132 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000083 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -3.59D-11 DEPred=-1.30D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.23349003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30135 0.69865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.600403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102038 6.705064 2 9 0 -1.702561 11.028479 3.033283 3 9 0 2.318821 9.176357 -0.076746 4 8 0 1.178283 8.316391 4.488226 5 7 0 1.080219 11.285389 4.982136 6 7 0 2.363797 11.070260 5.335486 7 7 0 2.163365 13.021385 4.213837 8 7 0 -0.479515 7.325993 6.511641 9 7 0 3.574663 4.013494 12.030614 10 6 0 2.969206 12.138467 4.854015 11 6 0 0.981877 12.445086 4.312215 12 6 0 0.046751 10.313271 5.239723 13 6 0 0.063705 9.133611 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259698 7.087766 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170228 7.374750 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819462 4.524378 11.314613 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207156 6.275939 10.079600 22 6 0 0.688102 5.664670 10.935348 23 6 0 1.889301 5.153240 10.433620 24 6 0 2.179066 5.260916 9.070852 25 6 0 1.273971 5.871912 8.223266 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993046 28 6 0 1.315260 9.632003 0.691714 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609691 11.000314 0.959600 31 6 0 -0.701803 10.541722 2.258283 32 1 0 4.029114 12.288351 4.975988 33 1 0 0.044324 12.819368 3.936197 34 1 0 0.998554 7.859062 5.327142 35 1 0 -2.084889 8.972561 4.124027 36 1 0 -2.727225 7.231636 8.980900 37 1 0 -1.123486 6.681944 10.483713 38 1 0 0.467925 5.586093 11.989912 39 1 0 3.106884 4.864921 8.684403 40 1 0 1.491741 5.950159 7.168688 41 1 0 1.938768 8.470454 2.379781 42 1 0 0.529065 10.867686 -0.869143 43 1 0 -1.335770 11.712390 0.596537 44 1 0 -0.907771 10.831030 5.207145 45 1 0 0.197782 9.919848 6.242131 46 1 0 -0.407934 6.452240 3.720852 47 1 0 -2.174138 6.514490 3.626847 48 1 0 -1.195191 7.385564 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783236 0.000000 5 N 5.381532 3.407036 5.619114 3.011398 0.000000 6 N 6.198024 4.673023 5.734208 3.115620 1.348595 7 N 7.487649 4.506746 5.763463 4.814836 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522054 9 N 9.328763 12.570246 13.221969 9.008062 10.429946 10 C 7.361460 5.135420 5.788739 4.236682 2.076638 11 C 6.298642 3.293729 5.633382 4.137110 1.342893 12 C 3.966404 2.905166 5.892345 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753246 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241050 9.475709 4.993806 5.949944 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460037 12.314813 7.979498 9.425312 20 C 3.975685 7.546532 9.492254 4.775288 6.240487 21 C 4.688787 8.629800 10.860219 6.111166 7.261960 22 C 6.060152 9.845220 11.672936 6.988368 8.196767 23 C 6.749431 10.108654 11.262227 6.771911 8.244789 24 C 6.283863 9.207826 9.951320 5.598032 7.363379 25 C 4.971696 7.898471 8.994514 4.464880 6.312543 26 C 5.203102 2.364142 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020336 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932185 30 C 6.831208 2.344210 3.602362 4.780325 4.372398 31 C 5.528754 1.356124 4.054720 3.668715 3.338864 32 H 8.279874 6.181704 6.175737 4.913411 3.114795 33 H 6.212979 2.659726 5.877804 4.676260 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130224 10.549193 6.050934 6.849793 37 H 4.411149 8.645033 11.383974 6.626871 7.504357 38 H 6.753999 10.702887 12.724781 8.014638 9.053497 39 H 7.106638 9.646521 9.796288 5.765418 7.683526 40 H 4.914382 7.286595 7.974254 3.589176 5.780574 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892004 43 H 7.266503 2.557343 4.498978 5.744434 5.025217 44 H 3.697082 2.323005 6.408459 3.345426 2.051628 45 H 3.623239 3.890639 6.706698 2.570728 2.056936 46 H 4.224702 4.805286 5.410893 2.565153 5.211984 47 H 3.539156 4.577205 6.402252 3.902249 5.932043 48 H 4.648312 3.725419 4.679272 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685970 0.000000 9 N 9.802494 12.009824 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857502 0.000000 11 C 2.201574 1.318223 5.760056 11.721261 2.082555 12 C 2.439447 3.586973 3.289158 9.912092 3.467110 13 C 3.200922 4.418590 2.955137 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133427 10.287283 6.727850 16 C 4.969141 6.462693 1.301350 8.865831 6.186792 17 C 6.457492 8.095988 2.300788 7.744513 7.710909 18 C 5.735006 7.614986 1.376318 6.843999 7.039722 19 C 8.877284 11.092818 6.465357 1.159306 9.986797 20 C 6.213905 8.285745 2.455675 5.377983 7.509307 21 C 7.218166 9.248112 3.729226 4.819468 8.471437 22 C 7.961584 10.073548 4.867496 3.501175 9.170393 23 C 7.824784 10.033370 5.070904 2.586476 9.005087 24 C 6.909093 9.155093 4.228731 3.501991 8.105971 25 C 6.045644 8.245090 2.849338 4.821079 7.314054 26 C 3.629057 4.166223 4.411392 11.314359 4.264325 27 C 4.008854 4.540352 5.169765 11.529893 4.474934 28 C 4.973191 4.961103 6.512329 12.854696 5.132509 29 C 5.561710 5.071181 7.179929 13.913673 5.583677 30 C 5.291021 4.729125 6.659034 13.743793 5.410209 31 C 4.375663 4.264048 5.336794 12.506173 4.771134 32 H 2.094341 2.144582 6.878296 10.883361 1.077380 33 H 3.224491 2.146679 6.089703 12.471019 3.140215 34 H 3.489377 5.407940 1.967711 8.146243 4.735043 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344561 8.953432 3.340411 7.705257 8.576566 37 H 7.610696 9.502802 4.075151 5.620154 8.844053 38 H 8.829032 10.891530 5.825492 3.482319 10.005551 39 H 7.090392 9.349016 4.862102 3.484376 8.221636 40 H 5.507862 7.693143 2.492083 5.632723 6.770212 41 H 3.959271 4.911739 4.922412 10.755427 4.542902 42 H 6.473384 5.757260 8.248441 14.921774 6.350095 43 H 6.046218 5.200218 7.413643 14.632959 6.069635 44 H 3.282812 3.900794 3.764358 10.636294 4.106707 45 H 2.614780 4.194881 2.694337 8.932798 3.811814 46 H 5.622779 7.071653 2.925247 9.532089 6.709867 47 H 6.653371 7.842077 3.442720 10.484607 7.719394 48 H 5.883868 6.795910 4.133246 11.228448 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055159 4.644146 4.772852 3.903954 4.683439 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730699 8.837618 8.883706 8.882139 9.192041 20 C 7.543895 5.242754 5.251221 4.913002 5.438439 21 C 8.528476 6.307846 6.508921 6.130995 6.725997 22 C 9.482945 7.379768 7.568376 7.321353 7.829945 23 C 9.563787 7.549667 7.587101 7.508784 7.869205 24 C 8.700011 6.689590 6.544519 6.558749 6.808095 25 C 7.654296 5.489378 5.290294 5.200561 5.507904 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015954 3.635034 2.525563 3.555352 3.568934 28 C 4.597022 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698129 4.708386 5.895268 34 H 4.697017 2.633764 1.919647 2.483458 3.013876 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920487 5.584605 5.822680 4.937015 5.689059 37 H 8.702514 6.485015 6.814050 6.306311 7.010534 38 H 10.308102 8.251585 8.534824 8.253750 8.806350 39 H 9.005031 7.135457 6.874210 7.026175 7.143443 40 H 7.113611 4.984541 4.556714 4.566847 4.735487 41 H 4.521907 3.892939 2.721754 3.781076 3.655996 42 H 5.435044 6.152906 5.413376 6.115616 6.037963 43 H 4.440112 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236186 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539382 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056285 8.494508 7.725633 10.095579 8.029967 33 H 5.475624 7.186635 7.019937 11.443307 8.012805 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104825 6.271756 9.807056 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600892 13.557677 9.809163 44 H 3.045360 4.662984 4.600179 9.537677 5.744833 45 H 2.630123 3.928242 3.453825 7.855850 4.313799 46 H 2.745225 4.783687 4.141555 8.473367 5.015236 47 H 2.699287 4.527007 4.395816 9.380742 5.560393 48 H 3.427760 5.713919 5.375401 10.150871 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708354 9.621407 9.373718 8.144678 7.051943 28 C 10.085301 11.002958 10.737484 9.490127 8.418091 29 C 10.820791 11.835270 11.697762 10.510042 9.360667 30 C 10.278918 11.387227 11.410096 10.320382 9.088979 31 C 8.922700 10.050320 10.128459 9.088312 7.828910 32 H 8.952203 9.515750 9.234411 8.341189 7.701059 33 H 8.978926 10.029571 10.217141 9.383604 8.255795 34 H 5.152269 6.030234 5.847309 4.707371 3.523089 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910540 4.235529 5.267108 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090342 8.710377 7.424911 6.429672 42 H 11.895424 12.901267 12.738037 11.530910 10.401180 43 H 10.988960 12.147510 12.255273 11.215597 9.954342 44 H 6.706752 7.877208 8.208346 7.448689 6.200793 45 H 5.307374 6.353995 6.568894 5.799380 4.633451 46 H 6.364359 7.339654 7.212901 6.060885 4.841210 47 H 6.750107 7.894859 8.043425 7.082304 5.781819 48 H 7.781496 8.868922 8.852974 7.736356 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145809 5.725049 6.274633 6.269682 33 H 3.384843 4.294078 4.722419 4.435523 3.549200 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235097 8.257746 9.529640 9.937891 9.111978 37 H 8.324839 9.154281 10.513494 11.134177 10.470007 38 H 10.034900 10.648227 12.030654 12.830836 12.334620 39 H 8.106720 8.179944 9.477239 10.591409 10.541754 40 H 5.850887 6.104220 7.452402 8.450278 8.274833 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612578 4.717623 5.485750 5.324491 47 H 3.996330 4.612015 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728717 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378308 5.239267 0.000000 35 H 2.802890 7.007234 4.400768 3.492132 0.000000 36 H 7.762253 9.341188 8.022048 5.255953 5.199291 37 H 9.095790 9.397666 9.049957 5.699025 6.827652 38 H 10.983220 10.334286 10.833377 7.059778 8.936285 39 H 9.382280 8.349261 9.756945 4.968011 8.038921 40 H 7.071503 7.170695 7.728522 2.697857 5.585441 41 H 3.358203 5.068152 4.992435 3.153527 4.414105 42 H 3.376697 6.959467 5.209158 6.904070 5.946091 43 H 2.129267 6.949337 3.779337 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678892 3.707843 2.392757 3.254890 46 H 4.353083 7.437940 6.386802 2.556858 3.053972 47 H 4.501038 8.581258 6.690947 3.842506 2.509436 48 H 3.199726 7.599704 5.770395 3.655820 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845896 10.140884 7.356128 5.430041 42 H 10.993071 12.212235 13.901592 11.573616 9.471828 43 H 9.607853 11.095346 13.061157 11.490804 9.186473 44 H 5.523339 6.715922 8.683768 7.987692 5.781713 45 H 4.825246 5.497344 7.203569 6.322963 4.276829 46 H 5.801265 6.804489 8.360305 6.285727 3.968428 47 H 5.430109 6.938913 8.819482 7.495942 5.128525 48 H 6.718459 8.073490 9.858031 7.989887 5.623926 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243966 4.713564 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437560 6.188005 4.651097 4.329902 47 H 4.721967 6.817004 6.074851 4.767971 4.905322 48 H 3.316996 5.104607 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769601416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371129374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000014 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2905 2704. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004730 0.000001666 2 9 0.000002569 0.000003755 0.000001734 3 9 -0.000002022 -0.000001729 -0.000000957 4 8 -0.000000873 -0.000001077 -0.000000510 5 7 0.000003951 -0.000001008 0.000000232 6 7 0.000003878 -0.000003122 -0.000000447 7 7 0.000006280 -0.000002536 0.000000075 8 7 -0.000001341 0.000001022 0.000000098 9 7 -0.000003384 -0.000006665 -0.000002927 10 6 0.000005334 -0.000003921 -0.000000572 11 6 0.000005467 -0.000000761 0.000000629 12 6 0.000002653 0.000000487 0.000000598 13 6 0.000000265 0.000000787 0.000000272 14 6 -0.000000929 0.000002728 0.000000861 15 6 -0.000003325 0.000002962 0.000000524 16 6 -0.000000779 0.000002665 0.000000767 17 6 -0.000000318 0.000003248 0.000001125 18 6 -0.000001039 0.000001289 0.000000366 19 6 -0.000002883 -0.000005364 -0.000002288 20 6 -0.000001516 -0.000000388 -0.000000406 21 6 -0.000000900 -0.000000308 -0.000000251 22 6 -0.000001443 -0.000001882 -0.000000875 23 6 -0.000002573 -0.000003605 -0.000001708 24 6 -0.000003062 -0.000003767 -0.000001903 25 6 -0.000002620 -0.000002139 -0.000001170 26 6 0.000000171 0.000000939 0.000000345 27 6 -0.000000954 -0.000000503 -0.000000270 28 6 -0.000000936 -0.000000317 -0.000000308 29 6 0.000000161 0.000001195 0.000000458 30 6 0.000001351 0.000002552 0.000001199 31 6 0.000001455 0.000002333 0.000001062 32 1 0.000005591 -0.000005622 -0.000001109 33 1 0.000005869 0.000000809 0.000001228 34 1 -0.000001084 -0.000001007 -0.000000535 35 1 -0.000000028 0.000004075 0.000001463 36 1 -0.000000059 0.000003893 0.000001385 37 1 -0.000000080 0.000001041 0.000000360 38 1 -0.000000931 -0.000001817 -0.000000812 39 1 -0.000003893 -0.000005130 -0.000002437 40 1 -0.000003053 -0.000002233 -0.000001279 41 1 -0.000001768 -0.000001746 -0.000000898 42 1 0.000000137 0.000001259 0.000000473 43 1 0.000002260 0.000003798 0.000001707 44 1 0.000003487 0.000001984 0.000001265 45 1 0.000002604 0.000000035 0.000000406 46 1 -0.000004194 0.000001586 -0.000000106 47 1 -0.000004137 0.000004354 0.000000891 48 1 -0.000003444 0.000003121 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006665 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 8.64D-12 DEPred=-3.60D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.72916960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71834 0.28166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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0.00000 -0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.478796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102046 6.705067 2 9 0 -1.702564 11.028475 3.033279 3 9 0 2.318826 9.176359 -0.076743 4 8 0 1.178285 8.316395 4.488229 5 7 0 1.080215 11.285393 4.982136 6 7 0 2.363791 11.070268 5.335493 7 7 0 2.163360 13.021388 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013482 12.030609 10 6 0 2.969200 12.138475 4.854022 11 6 0 0.981874 12.445087 4.312212 12 6 0 0.046747 10.313274 5.239723 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170225 7.374758 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819460 4.524368 11.314609 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207149 6.275948 10.079601 22 6 0 0.688107 5.664675 10.935349 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179060 5.260901 9.070848 25 6 0 1.273966 5.871901 8.223263 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993048 28 6 0 1.315262 9.632003 0.691716 29 6 0 0.419269 10.535676 0.152277 30 6 0 -0.609691 11.000310 0.959597 31 6 0 -0.701804 10.541720 2.258281 32 1 0 4.029107 12.288360 4.975999 33 1 0 0.044321 12.819366 3.936187 34 1 0 0.998555 7.859065 5.327144 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727220 7.231647 8.980904 37 1 0 -1.123475 6.681962 10.483716 38 1 0 0.467935 5.586105 11.989914 39 1 0 3.106873 4.864898 8.684396 40 1 0 1.491731 5.950141 7.168683 41 1 0 1.938772 8.470458 2.379785 42 1 0 0.529067 10.867682 -0.869144 43 1 0 -1.335771 11.712384 0.596532 44 1 0 -0.907775 10.831031 5.207142 45 1 0 0.197776 9.919852 6.242131 46 1 0 -0.407928 6.452240 3.720855 47 1 0 -2.174132 6.514486 3.626848 48 1 0 -1.195185 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783236 0.000000 5 N 5.381524 3.407038 5.619115 3.011397 0.000000 6 N 6.198015 4.673027 5.734215 3.115621 1.348595 7 N 7.487641 4.506749 5.763463 4.814834 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221966 9.008062 10.429953 10 C 7.361451 5.135424 5.788744 4.236682 2.076638 11 C 6.298635 3.293731 5.633379 4.137107 1.342893 12 C 3.966396 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753250 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993803 5.949938 18 C 2.538531 6.273896 8.763290 4.101128 5.465135 19 C 8.172122 11.460041 12.314810 7.979498 9.425319 20 C 3.975685 7.546533 9.492252 4.775287 6.240488 21 C 4.688787 8.629800 10.860215 6.111162 7.261956 22 C 6.060152 9.845220 11.672932 6.988365 8.196765 23 C 6.749431 10.108657 11.262224 6.771910 8.244794 24 C 6.283863 9.207831 9.951319 5.598034 7.363391 25 C 4.971696 7.898476 8.994513 4.464884 6.312554 26 C 5.203100 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831206 2.344210 3.602362 4.780325 4.372400 31 C 5.528752 1.356124 4.054720 3.668715 3.338866 32 H 8.279864 6.181709 6.175745 4.913412 3.114795 33 H 6.212974 2.659726 5.877796 4.676256 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130222 10.549192 6.050931 6.849785 37 H 4.411149 8.645030 11.383969 6.626865 7.504346 38 H 6.753999 10.702886 12.724776 8.014634 9.053492 39 H 7.106638 9.646528 9.796289 5.765424 7.683543 40 H 4.914381 7.286602 7.974256 3.589184 5.780592 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892006 43 H 7.266501 2.557343 4.498978 5.744434 5.025220 44 H 3.697075 2.323005 6.408458 3.345426 2.051628 45 H 3.623229 3.890639 6.706699 2.570728 2.056936 46 H 4.224706 4.805286 5.410894 2.565153 5.211984 47 H 3.539163 4.577204 6.402252 3.902250 5.932043 48 H 4.648316 3.725419 4.679272 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685972 0.000000 9 N 9.802500 12.009832 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857509 0.000000 11 C 2.201574 1.318223 5.760059 11.721270 2.082555 12 C 2.439447 3.586973 3.289161 9.912098 3.467110 13 C 3.200924 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692945 6.888727 3.133424 10.287277 6.727851 16 C 4.969140 6.462692 1.301350 8.865830 6.186790 17 C 6.457483 8.095982 2.300788 7.744513 7.710901 18 C 5.735003 7.614985 1.376318 6.843999 7.039718 19 C 8.877289 11.092825 6.465357 1.159306 9.986802 20 C 6.213904 8.285746 2.455675 5.377983 7.509307 21 C 7.218157 9.248107 3.729225 4.819468 8.471428 22 C 7.961578 10.073546 4.867495 3.501175 9.170387 23 C 7.824787 10.033375 5.070903 2.586476 9.005090 24 C 6.909105 9.155106 4.228731 3.501991 8.105983 25 C 6.045655 8.245101 2.849338 4.821079 7.314065 26 C 3.629061 4.166224 4.411393 11.314360 4.264328 27 C 4.008860 4.540351 5.169765 11.529892 4.474938 28 C 4.973197 4.961103 6.512329 12.854694 5.132514 29 C 5.561716 5.071182 7.179929 13.913673 5.583683 30 C 5.291027 4.729128 6.659035 13.743794 5.410215 31 C 4.375668 4.264050 5.336795 12.506176 4.771138 32 H 2.094341 2.144582 6.878296 10.883366 1.077380 33 H 3.224491 2.146679 6.089706 12.471029 3.140215 34 H 3.489378 5.407939 1.967711 8.146243 4.735043 35 H 5.065451 5.869303 3.314983 10.914990 6.008305 36 H 7.344550 8.953424 3.340411 7.705257 8.576556 37 H 7.610680 9.502789 4.075150 5.620155 8.844036 38 H 8.829021 10.891523 5.825491 3.482319 10.005540 39 H 7.090412 9.349035 4.862102 3.484375 8.221657 40 H 5.507882 7.693162 2.492084 5.632723 6.770232 41 H 3.959276 4.911737 4.922412 10.755425 4.542904 42 H 6.473390 5.757262 8.248441 14.921774 6.350102 43 H 6.046224 5.200222 7.413643 14.632961 6.069641 44 H 3.282812 3.900794 3.764362 10.636302 4.106707 45 H 2.614778 4.194881 2.694340 8.932807 3.811813 46 H 5.622781 7.071653 2.925243 9.532080 6.709868 47 H 6.653372 7.842077 3.442716 10.484600 7.719395 48 H 5.883871 6.795910 4.133243 11.228441 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730707 8.837625 8.883708 8.882138 9.192035 20 C 7.543898 5.242756 5.251221 4.913001 5.438437 21 C 8.528473 6.307844 6.508919 6.130994 6.725996 22 C 9.482944 7.379768 7.568375 7.321352 7.829943 23 C 9.563794 7.549672 7.587102 7.508783 7.869200 24 C 8.700023 6.689600 6.544523 6.558749 6.808087 25 C 7.654307 5.489387 5.290298 5.200560 5.507897 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525563 3.555352 3.568934 28 C 4.597019 4.770496 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698126 4.708384 5.895265 34 H 4.697017 2.633766 1.919647 2.483457 3.013874 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822678 4.937015 5.689062 37 H 8.702504 6.485007 6.814045 6.306310 7.010535 38 H 10.308098 8.251582 8.534821 8.253749 8.806349 39 H 9.005048 7.135472 6.874216 7.026174 7.143434 40 H 7.113628 4.984556 4.556721 4.566846 4.735478 41 H 4.521903 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115616 6.037963 43 H 4.440113 5.042626 4.676277 5.094725 5.453754 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532476 10.539381 7.366115 28 C 6.072041 8.467764 7.876911 11.882609 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056283 8.494498 7.725628 10.095583 8.029965 33 H 5.475624 7.186632 7.019938 11.443316 8.012809 34 H 2.475529 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807054 6.924384 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473447 8.682422 8.600892 13.557679 9.809164 44 H 3.045360 4.662980 4.600181 9.537685 5.744837 45 H 2.630121 3.928236 3.453825 7.855858 4.313802 46 H 2.745225 4.783689 4.141554 8.473359 5.015232 47 H 2.699288 4.527011 4.395815 9.380735 5.560390 48 H 3.427760 5.713921 5.375400 10.150865 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054912 9.002526 7.889280 6.678356 27 C 8.708350 9.621404 9.373717 8.144679 7.051944 28 C 10.085298 11.002955 10.737482 9.490128 8.418092 29 C 10.820788 11.835268 11.697762 10.510044 9.360669 30 C 10.278916 11.387226 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128460 9.088316 7.828913 32 H 8.952191 9.515741 9.234413 8.341201 7.701070 33 H 8.978926 10.029573 10.217148 9.383616 8.255805 34 H 5.152265 6.030231 5.847309 4.707374 3.523092 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289030 9.090338 8.710375 7.424911 6.429673 42 H 11.895422 12.901264 12.738036 11.530911 10.401181 43 H 10.988959 12.147509 12.255275 11.215600 9.954345 44 H 6.706752 7.877209 8.208353 7.448699 6.200803 45 H 5.307371 6.353995 6.568901 5.799392 4.633463 46 H 6.364357 7.339650 7.212894 6.060876 4.841201 47 H 6.750107 7.894857 8.043419 7.082294 5.781809 48 H 7.781495 8.868919 8.852968 7.736349 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145814 5.725057 6.274642 6.269690 33 H 3.384838 4.294072 4.722412 4.435516 3.549196 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235095 8.257744 9.529639 9.937890 9.111976 37 H 8.324834 9.154276 10.513489 11.134173 10.470003 38 H 10.034897 10.648223 12.030650 12.830833 12.334617 39 H 8.106725 8.179947 9.477241 10.591412 10.541758 40 H 5.850893 6.104224 7.452406 8.450282 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728722 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378309 5.239266 0.000000 35 H 2.802890 7.007235 4.400767 3.492132 0.000000 36 H 7.762251 9.341176 8.022045 5.255950 5.199292 37 H 9.095786 9.397646 9.049952 5.699019 6.827652 38 H 10.983218 10.334272 10.833376 7.059774 8.936285 39 H 9.382286 8.349283 9.756961 4.968017 8.038921 40 H 7.071509 7.170715 7.728537 2.697866 5.585442 41 H 3.358203 5.068156 4.992428 3.153527 4.414105 42 H 3.376697 6.959476 5.209152 6.904070 5.946090 43 H 2.129267 6.949345 3.779333 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254889 46 H 4.353083 7.437942 6.386799 2.556857 3.053972 47 H 4.501037 8.581259 6.690945 3.842505 2.509435 48 H 3.199726 7.599708 5.770391 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845890 10.140879 7.356130 5.430044 42 H 10.993070 12.212231 13.901588 11.573618 9.471831 43 H 9.607852 11.095342 13.061156 11.490809 9.186478 44 H 5.523334 6.715917 8.683768 7.987706 5.781726 45 H 4.825238 5.497334 7.203566 6.322980 4.276847 46 H 5.801267 6.804489 8.360302 6.285716 3.968416 47 H 5.430114 6.938917 8.819483 7.495929 5.128512 48 H 6.718461 8.073490 9.858029 7.989878 5.623917 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188005 4.651097 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316996 5.104606 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769393189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370921148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3033 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000004713 0.000001681 2 9 0.000002561 0.000003762 0.000001740 3 9 -0.000002047 -0.000001717 -0.000000949 4 8 -0.000000872 -0.000001065 -0.000000523 5 7 0.000004115 -0.000001018 0.000000256 6 7 0.000003815 -0.000003104 -0.000000518 7 7 0.000006324 -0.000002479 0.000000064 8 7 -0.000001282 0.000001041 0.000000070 9 7 -0.000003380 -0.000006658 -0.000002915 10 6 0.000005302 -0.000004011 -0.000000528 11 6 0.000005394 -0.000000786 0.000000662 12 6 0.000002681 0.000000528 0.000000604 13 6 0.000000259 0.000000714 0.000000278 14 6 -0.000000926 0.000002733 0.000000856 15 6 -0.000003326 0.000002971 0.000000534 16 6 -0.000000787 0.000002657 0.000000801 17 6 -0.000000411 0.000003265 0.000001098 18 6 -0.000001033 0.000001302 0.000000335 19 6 -0.000003014 -0.000005281 -0.000002414 20 6 -0.000001500 -0.000000408 -0.000000354 21 6 -0.000000939 -0.000000308 -0.000000222 22 6 -0.000001356 -0.000001929 -0.000000925 23 6 -0.000002472 -0.000003653 -0.000001707 24 6 -0.000003066 -0.000003776 -0.000001750 25 6 -0.000002552 -0.000002161 -0.000001172 26 6 0.000000293 0.000000861 0.000000337 27 6 -0.000000933 -0.000000507 -0.000000315 28 6 -0.000000902 -0.000000381 -0.000000214 29 6 0.000000189 0.000001190 0.000000422 30 6 0.000001333 0.000002600 0.000001133 31 6 0.000001350 0.000002395 0.000001129 32 1 0.000005601 -0.000005616 -0.000001121 33 1 0.000005832 0.000000833 0.000001217 34 1 -0.000001096 -0.000001001 -0.000000531 35 1 -0.000000034 0.000004088 0.000001457 36 1 -0.000000060 0.000003890 0.000001388 37 1 -0.000000083 0.000001025 0.000000351 38 1 -0.000000951 -0.000001821 -0.000000806 39 1 -0.000003920 -0.000005098 -0.000002440 40 1 -0.000003055 -0.000002216 -0.000001294 41 1 -0.000001799 -0.000001723 -0.000000914 42 1 0.000000136 0.000001268 0.000000458 43 1 0.000002261 0.000003803 0.000001711 44 1 0.000003447 0.000001993 0.000001257 45 1 0.000002599 0.000000024 0.000000416 46 1 -0.000004188 0.000001584 -0.000000104 47 1 -0.000004139 0.000004351 0.000000891 48 1 -0.000003446 0.000003124 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006658 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.86D-11 DEPred=-4.48D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.87143064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00000 -0.00000 1.23637 D6 -0.85902 -0.00000 0.00000 -0.00000 -0.00000 -0.85902 D7 -2.94172 -0.00000 0.00000 -0.00000 -0.00000 -2.94172 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 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 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.524110D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102038 6.705065 2 9 0 -1.702562 11.028478 3.033282 3 9 0 2.318823 9.176358 -0.076745 4 8 0 1.178283 8.316392 4.488226 5 7 0 1.080219 11.285390 4.982136 6 7 0 2.363795 11.070261 5.335489 7 7 0 2.163366 13.021385 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574663 4.013492 12.030613 10 6 0 2.969205 12.138468 4.854018 11 6 0 0.981878 12.445086 4.312215 12 6 0 0.046750 10.313272 5.239723 13 6 0 0.063704 9.133612 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259698 7.087766 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170228 7.374751 8.071364 18 6 0 -0.876681 7.028118 7.795299 19 6 0 2.819462 4.524377 11.314612 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207154 6.275941 10.079600 22 6 0 0.688103 5.664672 10.935348 23 6 0 1.889301 5.153240 10.433619 24 6 0 2.179065 5.260913 9.070851 25 6 0 1.273970 5.871910 8.223265 26 6 0 0.190969 9.630618 2.810351 27 6 0 1.220309 9.175150 1.993047 28 6 0 1.315260 9.632003 0.691715 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609691 11.000313 0.959599 31 6 0 -0.701803 10.541722 2.258283 32 1 0 4.029113 12.288351 4.975992 33 1 0 0.044325 12.819368 3.936194 34 1 0 0.998554 7.859063 5.327142 35 1 0 -2.084889 8.972560 4.124026 36 1 0 -2.727224 7.231637 8.980900 37 1 0 -1.123483 6.681948 10.483713 38 1 0 0.467928 5.586096 11.989912 39 1 0 3.106882 4.864917 8.684402 40 1 0 1.491739 5.950155 7.168687 41 1 0 1.938769 8.470455 2.379782 42 1 0 0.529065 10.867685 -0.869143 43 1 0 -1.335770 11.712389 0.596536 44 1 0 -0.907772 10.831030 5.207143 45 1 0 0.197779 9.919849 6.242131 46 1 0 -0.407933 6.452240 3.720851 47 1 0 -2.174137 6.514488 3.626848 48 1 0 -1.195191 7.385563 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846119 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381531 3.407037 5.619114 3.011397 0.000000 6 N 6.198022 4.673025 5.734211 3.115620 1.348595 7 N 7.487648 4.506749 5.763462 4.814835 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522054 9 N 9.328763 12.570247 13.221969 9.008062 10.429946 10 C 7.361459 5.135422 5.788740 4.236681 2.076638 11 C 6.298642 3.293731 5.633380 4.137109 1.342893 12 C 3.966403 2.905167 5.892345 2.415087 1.442020 13 C 3.993406 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753246 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300231 17 C 1.712111 6.241050 9.475709 4.993805 5.949943 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460038 12.314812 7.979498 9.425312 20 C 3.975686 7.546532 9.492253 4.775288 6.240486 21 C 4.688787 8.629800 10.860218 6.111165 7.261958 22 C 6.060152 9.845220 11.672934 6.988367 8.196765 23 C 6.749431 10.108655 11.262226 6.771911 8.244789 24 C 6.283863 9.207827 9.951320 5.598032 7.363381 25 C 4.971696 7.898472 8.994513 4.464881 6.312545 26 C 5.203102 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603982 29 C 7.739053 3.611813 2.347022 4.929685 4.932186 30 C 6.831208 2.344210 3.602362 4.780324 4.372399 31 C 5.528754 1.356124 4.054720 3.668715 3.338865 32 H 8.279872 6.181707 6.175739 4.913411 3.114795 33 H 6.212980 2.659727 5.877800 4.676258 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130224 10.549193 6.050934 6.849791 37 H 4.411149 8.645032 11.383973 6.626870 7.504354 38 H 6.753999 10.702886 12.724780 8.014637 9.053495 39 H 7.106638 9.646523 9.796288 5.765420 7.683529 40 H 4.914382 7.286597 7.974255 3.589178 5.780578 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892005 43 H 7.266503 2.557343 4.498979 5.744434 5.025219 44 H 3.697082 2.323005 6.408458 3.345426 2.051628 45 H 3.623237 3.890639 6.706698 2.570729 2.056936 46 H 4.224703 4.805286 5.410892 2.565152 5.211983 47 H 3.539156 4.577205 6.402253 3.902249 5.932043 48 H 4.648312 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802493 12.009824 7.607107 0.000000 10 C 1.318864 1.356005 6.148275 10.857501 0.000000 11 C 2.201574 1.318223 5.760056 11.721262 2.082555 12 C 2.439447 3.586973 3.289158 9.912093 3.467110 13 C 3.200923 4.418589 2.955137 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715818 15 C 5.692944 6.888727 3.133427 10.287282 6.727850 16 C 4.969141 6.462692 1.301349 8.865831 6.186791 17 C 6.457489 8.095988 2.300788 7.744513 7.710907 18 C 5.735004 7.614985 1.376318 6.843999 7.039720 19 C 8.877282 11.092818 6.465357 1.159306 9.986795 20 C 6.213903 8.285744 2.455675 5.377983 7.509305 21 C 7.218162 9.248110 3.729226 4.819468 8.471433 22 C 7.961580 10.073546 4.867496 3.501175 9.170389 23 C 7.824782 10.033369 5.070904 2.586476 9.005085 24 C 6.909094 9.155094 4.228731 3.501991 8.105971 25 C 6.045645 8.245091 2.849338 4.821079 7.314055 26 C 3.629058 4.166224 4.411392 11.314359 4.264326 27 C 4.008856 4.540351 5.169765 11.529893 4.474935 28 C 4.973193 4.961102 6.512329 12.854695 5.132510 29 C 5.561712 5.071181 7.179929 13.913673 5.583679 30 C 5.291023 4.729127 6.659034 13.743793 5.410212 31 C 4.375665 4.264049 5.336794 12.506174 4.771136 32 H 2.094341 2.144582 6.878294 10.883358 1.077380 33 H 3.224491 2.146679 6.089704 12.471020 3.140215 34 H 3.489376 5.407938 1.967711 8.146243 4.735041 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344558 8.953431 3.340411 7.705257 8.576564 37 H 7.610691 9.502798 4.075151 5.620154 8.844048 38 H 8.829027 10.891527 5.825492 3.482319 10.005546 39 H 7.090394 9.349018 4.862102 3.484376 8.221639 40 H 5.507865 7.693146 2.492084 5.632723 6.770215 41 H 3.959273 4.911737 4.922412 10.755427 4.542902 42 H 6.473386 5.757261 8.248441 14.921774 6.350098 43 H 6.046221 5.200220 7.413643 14.632959 6.069638 44 H 3.282812 3.900794 3.764359 10.636296 4.106706 45 H 2.614779 4.194881 2.694337 8.932800 3.811814 46 H 5.622779 7.071652 2.925247 9.532088 6.709866 47 H 6.653371 7.842078 3.442718 10.484605 7.719395 48 H 5.883870 6.795911 4.133246 11.228448 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055159 4.644145 4.772851 3.903954 4.683439 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730700 8.837619 8.883707 8.882139 9.192040 20 C 7.543895 5.242754 5.251221 4.913002 5.438439 21 C 8.528474 6.307846 6.508921 6.130995 6.725997 22 C 9.482944 7.379767 7.568376 7.321353 7.829945 23 C 9.563787 7.549668 7.587101 7.508784 7.869205 24 C 8.700013 6.689592 6.544520 6.558750 6.808094 25 C 7.654298 5.489380 5.290295 5.200561 5.507903 26 C 3.286694 2.527580 1.516864 2.516092 3.004560 27 C 4.015952 3.635034 2.525562 3.555352 3.568935 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267448 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565508 33 H 1.077258 2.824838 3.698128 4.708386 5.895267 34 H 4.697016 2.633765 1.919647 2.483458 3.013876 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920487 5.584605 5.822680 4.937015 5.689060 37 H 8.702511 6.485013 6.814049 6.306310 7.010535 38 H 10.308100 8.251584 8.534823 8.253750 8.806350 39 H 9.005033 7.135461 6.874212 7.026175 7.143441 40 H 7.113614 4.984544 4.556716 4.566847 4.735486 41 H 4.521905 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539381 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903271 9.519753 30 C 5.828406 8.133707 7.910526 12.685549 9.047989 31 C 4.499300 6.780700 6.560072 11.429123 7.715332 32 H 7.056284 8.494505 7.725630 10.095576 8.029965 33 H 5.475625 7.186635 7.019937 11.443309 8.012806 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600892 13.557678 9.809164 44 H 3.045360 4.662984 4.600181 9.537679 5.744835 45 H 2.630122 3.928241 3.453825 7.855852 4.313799 46 H 2.745225 4.783688 4.141556 8.473366 5.015237 47 H 2.699287 4.527007 4.395815 9.380740 5.560392 48 H 3.427759 5.713919 5.375401 10.150871 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889278 6.678354 27 C 8.708353 9.621406 9.373717 8.144678 7.051943 28 C 10.085300 11.002958 10.737483 9.490127 8.418091 29 C 10.820790 11.835269 11.697762 10.510043 9.360668 30 C 10.278918 11.387226 11.410096 10.320383 9.088980 31 C 8.922699 10.050320 10.128459 9.088313 7.828910 32 H 8.952198 9.515745 9.234408 8.341189 7.701059 33 H 8.978926 10.029571 10.217142 9.383606 8.255797 34 H 5.152268 6.030233 5.847309 4.707372 3.523090 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267108 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090341 8.710376 7.424911 6.429673 42 H 11.895424 12.901266 12.738036 11.530910 10.401180 43 H 10.988960 12.147510 12.255274 11.215598 9.954343 44 H 6.706753 7.877209 8.208348 7.448692 6.200796 45 H 5.307373 6.353994 6.568895 5.799383 4.633454 46 H 6.364360 7.339655 7.212901 6.060884 4.841210 47 H 6.750106 7.894858 8.043423 7.082301 5.781816 48 H 7.781497 8.868922 8.852974 7.736356 6.466797 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146348 5.145810 5.725051 6.274637 6.269686 33 H 3.384841 4.294076 4.722416 4.435520 3.549199 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257745 9.529639 9.937891 9.111978 37 H 8.324838 9.154280 10.513493 11.134176 10.470006 38 H 10.034899 10.648226 12.030653 12.830835 12.334619 39 H 8.106721 8.179945 9.477240 10.591410 10.541755 40 H 5.850888 6.104221 7.452403 8.450279 8.274834 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612578 4.717621 5.485749 5.324490 47 H 3.996330 4.612016 5.523568 5.913405 5.448333 48 H 2.664195 3.039434 3.796021 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728720 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007235 4.400768 3.492133 0.000000 36 H 7.762253 9.341185 8.022049 5.255953 5.199291 37 H 9.095789 9.397659 9.049956 5.699024 6.827652 38 H 10.983219 10.334280 10.833376 7.059777 8.936284 39 H 9.382281 8.349263 9.756948 4.968013 8.038921 40 H 7.071504 7.170697 7.728525 2.697859 5.585442 41 H 3.358203 5.068153 4.992432 3.153527 4.414105 42 H 3.376697 6.959471 5.209156 6.904070 5.946091 43 H 2.129267 6.949341 3.779336 6.532674 4.528910 44 H 2.970169 5.152673 2.544658 3.532856 2.452072 45 H 4.131225 4.678891 3.707843 2.392757 3.254889 46 H 4.353082 7.437939 6.386800 2.556859 3.053972 47 H 4.501038 8.581258 6.690947 3.842506 2.509436 48 H 3.199726 7.599707 5.770394 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265522 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845894 10.140883 7.356128 5.430042 42 H 10.993071 12.212234 13.901591 11.573616 9.471829 43 H 9.607853 11.095345 13.061157 11.490806 9.186474 44 H 5.523339 6.715922 8.683769 7.987696 5.781716 45 H 4.825245 5.497341 7.203568 6.322967 4.276834 46 H 5.801266 6.804490 8.360306 6.285726 3.968427 47 H 5.430109 6.938913 8.819482 7.495939 5.128522 48 H 6.718459 8.073490 9.858031 7.989887 5.623925 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188004 4.651097 4.329902 47 H 4.721967 6.817005 6.074851 4.767971 4.905321 48 H 3.316998 5.104607 4.705762 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769490563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371018527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3266. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004734 0.000001713 2 9 0.000002530 0.000003773 0.000001754 3 9 -0.000002104 -0.000001687 -0.000000902 4 8 -0.000000875 -0.000001038 -0.000000502 5 7 0.000004169 -0.000001145 0.000000346 6 7 0.000003782 -0.000003060 -0.000000550 7 7 0.000006357 -0.000002462 0.000000064 8 7 -0.000001234 0.000000963 0.000000156 9 7 -0.000003385 -0.000006652 -0.000002944 10 6 0.000005275 -0.000004026 -0.000000509 11 6 0.000005413 -0.000000761 0.000000603 12 6 0.000002703 0.000000582 0.000000608 13 6 0.000000307 0.000000651 0.000000331 14 6 -0.000000920 0.000002740 0.000000831 15 6 -0.000003334 0.000002967 0.000000510 16 6 -0.000000809 0.000002642 0.000000861 17 6 -0.000000365 0.000003277 0.000001109 18 6 -0.000001035 0.000001325 0.000000245 19 6 -0.000002940 -0.000005348 -0.000002291 20 6 -0.000001507 -0.000000400 -0.000000358 21 6 -0.000000962 -0.000000272 -0.000000253 22 6 -0.000001431 -0.000001882 -0.000000892 23 6 -0.000002460 -0.000003653 -0.000001750 24 6 -0.000003084 -0.000003767 -0.000001842 25 6 -0.000002571 -0.000002156 -0.000001197 26 6 0.000000320 0.000000815 0.000000337 27 6 -0.000000887 -0.000000505 -0.000000379 28 6 -0.000000861 -0.000000391 -0.000000254 29 6 0.000000201 0.000001163 0.000000445 30 6 0.000001347 0.000002609 0.000001072 31 6 0.000001305 0.000002442 0.000001111 32 1 0.000005585 -0.000005610 -0.000001114 33 1 0.000005804 0.000000837 0.000001186 34 1 -0.000001121 -0.000000995 -0.000000539 35 1 -0.000000044 0.000004101 0.000001444 36 1 -0.000000054 0.000003895 0.000001378 37 1 -0.000000065 0.000001033 0.000000352 38 1 -0.000000945 -0.000001814 -0.000000778 39 1 -0.000003910 -0.000005123 -0.000002446 40 1 -0.000003069 -0.000002231 -0.000001275 41 1 -0.000001810 -0.000001714 -0.000000905 42 1 0.000000132 0.000001266 0.000000467 43 1 0.000002255 0.000003800 0.000001716 44 1 0.000003412 0.000001988 0.000001261 45 1 0.000002601 0.000000016 0.000000420 46 1 -0.000004177 0.000001581 -0.000000090 47 1 -0.000004137 0.000004364 0.000000890 48 1 -0.000003440 0.000003129 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 Trust test= 0.00D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.23973908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000211 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.440599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902057 8.102085 6.705082 2 9 0 -1.702576 11.028460 3.033259 3 9 0 2.318848 9.176359 -0.076728 4 8 0 1.178290 8.316417 4.488245 5 7 0 1.080194 11.285411 4.982139 6 7 0 2.363764 11.070302 5.335527 7 7 0 2.163341 13.021404 4.213836 8 7 0 -0.479514 7.325987 6.511639 9 7 0 3.574653 4.013429 12.030581 10 6 0 2.969174 12.138507 4.854052 11 6 0 0.981858 12.445094 4.312194 12 6 0 0.046729 10.313288 5.239719 13 6 0 0.063703 9.133621 4.237823 14 6 0 -1.257050 8.317691 4.394704 15 6 0 -1.259674 7.087758 3.486269 16 6 0 -1.426511 7.894098 5.823191 17 6 0 -2.170209 7.374796 8.071381 18 6 0 -0.876673 7.028132 7.795305 19 6 0 2.819454 4.524327 11.314588 20 6 0 0.069480 6.386037 8.712874 21 6 0 -0.207124 6.275979 10.079607 22 6 0 0.688129 5.664694 10.935348 23 6 0 1.889297 5.153208 10.433603 24 6 0 2.179037 5.260843 9.070827 25 6 0 1.273945 5.871857 8.223248 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220323 9.175155 1.993057 28 6 0 1.315276 9.631999 0.691722 29 6 0 0.419276 10.535659 0.152272 30 6 0 -0.609693 11.000289 0.959583 31 6 0 -0.701807 10.541708 2.258271 32 1 0 4.029078 12.288404 4.976051 33 1 0 0.044310 12.819357 3.936142 34 1 0 0.998555 7.859080 5.327156 35 1 0 -2.084888 8.972548 4.124018 36 1 0 -2.727199 7.231700 8.980924 37 1 0 -1.123430 6.682029 10.483732 38 1 0 0.467974 5.586147 11.989919 39 1 0 3.106830 4.864805 8.684365 40 1 0 1.491694 5.950074 7.168663 41 1 0 1.938787 8.470472 2.379803 42 1 0 0.529076 10.867658 -0.869151 43 1 0 -1.335778 11.712353 0.596510 44 1 0 -0.907797 10.831039 5.207126 45 1 0 0.197750 9.919873 6.242131 46 1 0 -0.407908 6.452238 3.720876 47 1 0 -2.174112 6.514476 3.626849 48 1 0 -1.195155 7.385549 2.441270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846103 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648606 4.215631 4.783236 0.000000 5 N 5.381489 3.407046 5.619119 3.011392 0.000000 6 N 6.197973 4.673041 5.734243 3.115625 1.348594 7 N 7.487608 4.506762 5.763462 4.814824 2.185673 8 N 2.551168 5.225256 7.393327 2.797032 4.522067 9 N 9.328763 12.570267 13.221945 9.008058 10.429985 10 C 7.361411 5.135440 5.788768 4.236680 2.076638 11 C 6.298606 3.293738 5.633365 4.137095 1.342893 12 C 3.966364 2.905168 5.892346 2.415086 1.442020 13 C 3.993391 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753271 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300226 17 C 1.712111 6.241043 9.475703 4.993792 5.949912 18 C 2.538531 6.273899 8.763283 4.101121 5.465130 19 C 8.172122 11.460057 12.314791 7.979494 9.425348 20 C 3.975685 7.546541 9.492242 4.775281 6.240496 21 C 4.688789 8.629801 10.860197 6.111145 7.261940 22 C 6.060154 9.845226 11.672911 6.988350 8.196760 23 C 6.749431 10.108671 11.262208 6.771906 8.244818 24 C 6.283861 9.207852 9.951310 5.598042 7.363439 25 C 4.971694 7.898495 8.994507 4.464893 6.312598 26 C 5.203092 2.364143 3.615168 2.348882 2.871535 27 C 6.352061 3.613875 2.343239 2.639159 3.661615 28 C 7.502469 4.066981 1.343607 4.020337 4.603989 29 C 7.739048 3.611813 2.347022 4.929686 4.932196 30 C 6.831199 2.344210 3.602362 4.780325 4.372410 31 C 5.528743 1.356125 4.054720 3.668715 3.338874 32 H 8.279821 6.181727 6.175782 4.913413 3.114795 33 H 6.212952 2.659722 5.877762 4.676238 2.126066 34 H 4.143972 4.754265 5.716673 0.972230 3.444625 35 H 2.843830 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130214 10.549187 6.050919 6.849752 37 H 4.411152 8.645022 11.383948 6.626839 7.504306 38 H 6.754002 10.702887 12.724752 8.014614 9.053474 39 H 7.106635 9.646555 9.796283 5.765442 7.683613 40 H 4.914377 7.286626 7.974258 3.589212 5.780661 41 H 6.502117 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892015 43 H 7.266494 2.557343 4.498978 5.744434 5.025231 44 H 3.697045 2.323004 6.408456 3.345425 2.051629 45 H 3.623187 3.890638 6.706702 2.570729 2.056935 46 H 4.224720 4.805287 5.410899 2.565159 5.211986 47 H 3.539198 4.577198 6.402249 3.902254 5.932043 48 H 4.648337 3.725416 4.679266 3.269536 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685982 0.000000 9 N 9.802523 12.009867 7.607105 0.000000 10 C 1.318864 1.356005 6.148283 10.857535 0.000000 11 C 2.201574 1.318223 5.760071 11.721308 2.082555 12 C 2.439447 3.586973 3.289176 9.912128 3.467110 13 C 3.200932 4.418587 2.955142 9.963444 4.225025 14 C 4.644600 5.818652 2.463625 10.008928 5.715821 15 C 5.692953 6.888726 3.133411 10.287248 6.727856 16 C 4.969132 6.462688 1.301350 8.865829 6.186783 17 C 6.457443 8.095955 2.300788 7.744513 7.710863 18 C 5.734987 7.614979 1.376318 6.843998 7.039704 19 C 8.877309 11.092857 6.465355 1.159306 9.986825 20 C 6.213899 8.285752 2.455674 5.377982 7.509303 21 C 7.218122 9.248088 3.729224 4.819468 8.471394 22 C 7.961555 10.073538 4.867494 3.501175 9.170364 23 C 7.824801 10.033400 5.070902 2.586476 9.005105 24 C 6.909153 9.155157 4.228730 3.501990 8.106032 25 C 6.045698 8.245146 2.849337 4.821078 7.314108 26 C 3.629080 4.166225 4.411394 11.314360 4.264343 27 C 4.008883 4.540349 5.169763 11.529882 4.474956 28 C 4.973225 4.961105 6.512326 12.854682 5.132539 29 C 5.561745 5.071192 7.179928 13.913667 5.583712 30 C 5.291052 4.729142 6.659036 13.743798 5.410242 31 C 4.375688 4.264060 5.336798 12.506182 4.771159 32 H 2.094341 2.144582 6.878300 10.883386 1.077380 33 H 3.224491 2.146679 6.089720 12.471072 3.140215 34 H 3.489385 5.407938 1.967709 8.146241 4.735046 35 H 5.065454 5.869306 3.314984 10.914990 6.008310 36 H 7.344501 8.953389 3.340411 7.705258 8.576508 37 H 7.610616 9.502743 4.075148 5.620155 8.843973 38 H 8.828981 10.891500 5.825490 3.482320 10.005499 39 H 7.090491 9.349112 4.862101 3.484374 8.221738 40 H 5.507960 7.693232 2.492083 5.632723 6.770308 41 H 3.959296 4.911729 4.922407 10.755408 4.542916 42 H 6.473420 5.757274 8.248439 14.921766 6.350133 43 H 6.046249 5.200240 7.413646 14.632968 6.069670 44 H 3.282810 3.900796 3.764381 10.636339 4.106706 45 H 2.614772 4.194880 2.694358 8.932844 3.811809 46 H 5.622791 7.071653 2.925222 9.532040 6.709875 47 H 6.653378 7.842076 3.442705 10.484572 7.719400 48 H 5.883879 6.795907 4.133230 11.228409 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865805 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477746 17 C 7.055135 4.644121 4.772840 3.903955 4.683452 18 C 6.702960 4.263325 4.239465 3.656738 4.326434 19 C 10.730742 8.837653 8.883713 8.882133 9.192009 20 C 7.543910 5.242768 5.251221 4.912999 5.438424 21 C 8.528465 6.307838 6.508910 6.130991 6.725991 22 C 9.482947 7.379771 7.568369 7.321349 7.829932 23 C 9.563823 7.549697 7.587106 7.508779 7.869177 24 C 8.700073 6.689643 6.544537 6.558744 6.808056 25 C 7.654352 5.489428 5.290312 5.200557 5.507868 26 C 3.286685 2.527581 1.516864 2.516092 3.004559 27 C 4.015938 3.635035 2.525563 3.555352 3.568934 28 C 4.597009 4.770497 3.793369 4.696418 4.573076 29 C 4.611658 5.105914 4.334036 5.072246 5.081578 30 C 3.982523 4.384338 3.832071 4.406298 4.702608 31 C 3.267447 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120725 6.636842 7.565518 33 H 1.077258 2.824837 3.698113 4.708378 5.895252 34 H 4.697014 2.633772 1.919648 2.483454 3.013867 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920456 5.584575 5.822667 4.937016 5.689076 37 H 8.702473 6.484982 6.814027 6.306307 7.010539 38 H 10.308088 8.251576 8.534811 8.253746 8.806342 39 H 9.005119 7.135529 6.874238 7.026170 7.143394 40 H 7.113693 4.984615 4.556748 4.566842 4.735438 41 H 4.521888 3.892939 2.721754 3.781077 3.655997 42 H 5.435039 6.152908 5.413376 6.115615 6.037960 43 H 4.440119 5.042628 4.676277 5.094724 5.453750 44 H 2.641377 1.086391 2.182793 2.664381 4.134890 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180245 4.173882 2.771185 2.157545 1.088315 47 H 6.752930 4.686625 3.498718 2.163835 1.088398 48 H 5.817107 4.236183 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261830 6.736603 27 C 4.828743 7.189091 6.532471 10.539372 7.366108 28 C 6.072040 8.467759 7.876906 11.882598 8.742262 29 C 6.522584 8.911161 8.508712 12.903266 9.519749 30 C 5.828405 8.133701 7.910524 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429131 7.715334 32 H 7.056275 8.494455 7.725609 10.095599 8.029955 33 H 5.475623 7.186623 7.019945 11.443357 8.012828 34 H 2.475525 4.219760 3.209161 7.091234 3.807378 35 H 2.117477 4.259316 4.326533 9.774638 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719395 2.721822 4.570813 2.155593 38 H 6.851586 5.051159 4.634888 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031657 2.676574 4.580873 2.144141 41 H 4.849161 7.104816 6.271747 9.807038 6.924374 42 H 7.579830 9.970925 9.580756 13.925774 10.588265 43 H 6.473447 8.682418 8.600892 13.557687 9.809167 44 H 3.045361 4.662967 4.600188 9.537720 5.744856 45 H 2.630114 3.928206 3.453823 7.855893 4.313817 46 H 2.745222 4.783693 4.141542 8.473321 5.015210 47 H 2.699292 4.527033 4.395817 9.380710 5.560382 48 H 3.427760 5.713931 5.375395 10.150835 6.475441 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015869 9.054904 9.002526 7.889289 6.678365 27 C 8.708336 9.621390 9.373708 8.144679 7.051945 28 C 10.085284 11.002941 10.737473 9.490125 8.418091 29 C 10.820778 11.835258 11.697757 10.510045 9.360671 30 C 10.278911 11.387222 11.410100 10.320393 9.088990 31 C 8.922693 10.050317 10.128466 9.088328 7.828925 32 H 8.952147 9.515707 9.234422 8.341249 7.701111 33 H 8.978930 10.029587 10.217183 9.383665 8.255849 34 H 5.152249 6.030218 5.847305 4.707382 3.523102 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910546 4.235534 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289012 9.090318 8.710361 7.424906 6.429670 42 H 11.895411 12.901254 12.738030 11.530911 10.401182 43 H 10.988956 12.147509 12.255281 11.215612 9.954355 44 H 6.706756 7.877222 8.208384 7.448745 6.200845 45 H 5.307363 6.353999 6.568932 5.799445 4.633514 46 H 6.364342 7.339628 7.212860 6.060832 4.841160 47 H 6.750111 7.894854 8.043397 7.082258 5.781776 48 H 7.781488 8.868905 8.852942 7.736315 6.466761 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146371 5.145840 5.725092 6.274681 6.269725 33 H 3.384814 4.294041 4.722379 4.435487 3.549173 34 H 3.181955 3.591301 4.973007 5.854832 5.615100 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235087 8.257737 9.529633 9.937885 9.111971 37 H 8.324818 9.154256 10.513471 11.134158 10.469991 38 H 10.034885 10.648204 12.030631 12.830819 12.334610 39 H 8.106740 8.179953 9.477244 10.591419 10.541773 40 H 5.850911 6.104235 7.452413 8.450291 8.274852 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400836 3.862819 3.371206 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360032 3.612585 4.717628 5.485754 5.324493 47 H 3.996327 4.612014 5.523563 5.913396 5.448324 48 H 2.664190 3.039427 3.796014 4.215340 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728748 0.000000 33 H 2.925685 4.152312 0.000000 34 H 4.416534 5.378313 5.239260 0.000000 35 H 2.802889 7.007241 4.400764 3.492130 0.000000 36 H 7.762244 9.341120 8.022033 5.255937 5.199294 37 H 9.095774 9.397570 9.049937 5.698995 6.827653 38 H 10.983212 10.334217 10.833381 7.059756 8.936286 39 H 9.382304 8.349368 9.757026 4.968035 8.038922 40 H 7.071527 7.170794 7.728594 2.697896 5.585441 41 H 3.358203 5.068177 4.992398 3.153525 4.414105 42 H 3.376697 6.959520 5.209123 6.904069 5.946090 43 H 2.129267 6.949381 3.779318 6.532674 4.528908 44 H 2.970167 5.152673 2.544665 3.532863 2.452071 45 H 4.131226 4.678885 3.707849 2.392767 3.254883 46 H 4.353085 7.437953 6.386787 2.556849 3.053973 47 H 4.501031 8.581267 6.690933 3.842501 2.509433 48 H 3.199722 7.599718 5.770372 3.655808 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265534 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178067 8.845867 10.140855 7.356131 5.430053 42 H 10.993066 12.212216 13.901574 11.573622 9.471838 43 H 9.607847 11.095333 13.061152 11.490826 9.186493 44 H 5.523316 6.715903 8.683773 7.987764 5.781781 45 H 4.825204 5.497302 7.203559 6.323050 4.276921 46 H 5.801274 6.804484 8.360284 6.285663 3.968362 47 H 5.430141 6.938937 8.819486 7.495881 5.128462 48 H 6.718475 8.073492 9.858019 7.989835 5.623877 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181811 6.118639 1.767397 0.000000 46 H 3.373236 6.437563 6.188006 4.651099 4.329901 47 H 4.721968 6.816996 6.074840 4.767970 4.905319 48 H 3.316991 5.104600 4.705757 4.427633 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769439044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370966983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2484 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000004745 0.000001655 2 9 0.000002595 0.000003770 0.000001712 3 9 -0.000001841 -0.000001819 -0.000001102 4 8 -0.000000784 -0.000001235 -0.000000598 5 7 0.000003930 -0.000000709 -0.000000011 6 7 0.000004024 -0.000003188 -0.000000301 7 7 0.000006350 -0.000002604 0.000000132 8 7 -0.000001506 0.000001121 0.000000181 9 7 -0.000003447 -0.000006649 -0.000002889 10 6 0.000005296 -0.000003872 -0.000000662 11 6 0.000005369 -0.000000816 0.000000683 12 6 0.000002566 0.000000207 0.000000592 13 6 0.000000082 0.000000973 0.000000166 14 6 -0.000000900 0.000002693 0.000000791 15 6 -0.000003327 0.000003015 0.000000674 16 6 -0.000000493 0.000002550 0.000000802 17 6 -0.000000307 0.000003166 0.000001005 18 6 -0.000000960 0.000001282 0.000000439 19 6 -0.000002748 -0.000005376 -0.000002355 20 6 -0.000001534 -0.000000385 -0.000000437 21 6 -0.000000903 -0.000000327 -0.000000338 22 6 -0.000001407 -0.000001925 -0.000000940 23 6 -0.000002660 -0.000003579 -0.000001606 24 6 -0.000003039 -0.000003757 -0.000001868 25 6 -0.000002723 -0.000002095 -0.000001155 26 6 0.000000183 0.000001031 0.000000459 27 6 -0.000000917 -0.000000576 -0.000000253 28 6 -0.000001253 -0.000000186 -0.000000109 29 6 0.000000235 0.000001227 0.000000400 30 6 0.000001418 0.000002500 0.000001240 31 6 0.000001393 0.000002352 0.000001037 32 1 0.000005585 -0.000005619 -0.000001150 33 1 0.000005906 0.000000865 0.000001329 34 1 -0.000001064 -0.000001012 -0.000000525 35 1 -0.000000073 0.000004092 0.000001477 36 1 -0.000000030 0.000003893 0.000001380 37 1 -0.000000098 0.000001026 0.000000361 38 1 -0.000000941 -0.000001829 -0.000000817 39 1 -0.000003872 -0.000005099 -0.000002440 40 1 -0.000003025 -0.000002211 -0.000001274 41 1 -0.000001727 -0.000001765 -0.000000902 42 1 0.000000129 0.000001252 0.000000510 43 1 0.000002265 0.000003796 0.000001720 44 1 0.000003500 0.000002069 0.000001214 45 1 0.000002596 0.000000007 0.000000435 46 1 -0.000004190 0.000001592 -0.000000150 47 1 -0.000004151 0.000004299 0.000000914 48 1 -0.000003456 0.000003108 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000063 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.36D-11 DEPred=-1.44D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.09639596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 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0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.673402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902088 8.102007 6.705051 2 9 0 -1.702554 11.028489 3.033297 3 9 0 2.318809 9.176364 -0.076756 4 8 0 1.178279 8.316374 4.488212 5 7 0 1.080233 11.285374 4.982136 6 7 0 2.363814 11.070232 5.335465 7 7 0 2.163379 13.021372 4.213842 8 7 0 -0.479515 7.325995 6.511640 9 7 0 3.574669 4.013537 12.030636 10 6 0 2.969223 12.138441 4.853997 11 6 0 0.981889 12.445080 4.312232 12 6 0 0.046762 10.313259 5.239726 13 6 0 0.063704 9.133604 4.237815 14 6 0 -1.257060 8.317692 4.394701 15 6 0 -1.259712 7.087769 3.486253 16 6 0 -1.426518 7.894084 5.823184 17 6 0 -2.170240 7.374721 8.071352 18 6 0 -0.876687 7.028107 7.795294 19 6 0 2.819468 4.524412 11.314629 20 6 0 0.069472 6.386036 8.712874 21 6 0 -0.207168 6.275928 10.079596 22 6 0 0.688092 5.664670 10.935350 23 6 0 1.889303 5.153263 10.433630 24 6 0 2.179079 5.260948 9.070865 25 6 0 1.273980 5.871933 8.223274 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220302 9.175148 1.993039 28 6 0 1.315251 9.632011 0.691711 29 6 0 0.419264 10.535696 0.152283 30 6 0 -0.609690 11.000332 0.959610 31 6 0 -0.701801 10.541731 2.258291 32 1 0 4.029134 12.288316 4.975955 33 1 0 0.044332 12.819375 3.936234 34 1 0 0.998554 7.859049 5.327131 35 1 0 -2.084891 8.972565 4.124030 36 1 0 -2.727240 7.231596 8.980884 37 1 0 -1.123509 6.681916 10.483703 38 1 0 0.467907 5.586085 11.989912 39 1 0 3.106907 4.864971 8.684423 40 1 0 1.491759 5.950189 7.168698 41 1 0 1.938759 8.470447 2.379768 42 1 0 0.529061 10.867709 -0.869136 43 1 0 -1.335765 11.712414 0.596554 44 1 0 -0.907757 10.831022 5.207154 45 1 0 0.197797 9.919830 6.242131 46 1 0 -0.407945 6.452242 3.720832 47 1 0 -2.174150 6.514491 3.626848 48 1 0 -1.195217 7.385570 2.441255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846129 0.000000 3 F 8.625829 5.410559 0.000000 4 O 4.648626 4.215631 4.783234 0.000000 5 N 5.381556 3.407032 5.619108 3.011401 0.000000 6 N 6.198053 4.673015 5.734187 3.115617 1.348595 7 N 7.487672 4.506741 5.763461 4.814842 2.185673 8 N 2.551168 5.225242 7.393338 2.797033 4.522044 9 N 9.328763 12.570233 13.221986 9.008066 10.429918 10 C 7.361488 5.135411 5.788719 4.236682 2.076638 11 C 6.298662 3.293727 5.633389 4.137119 1.342892 12 C 3.966426 2.905166 5.892343 2.415088 1.442021 13 C 3.993416 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789480 2.437134 3.822977 15 C 3.753231 3.991310 5.464712 2.908126 5.033180 16 C 1.731540 4.205254 7.104999 2.957270 4.300234 17 C 1.712111 6.241054 9.475713 4.993814 5.949961 18 C 2.538531 6.273893 8.763297 4.101135 5.465137 19 C 8.172123 11.460025 12.314827 7.979501 9.425286 20 C 3.975685 7.546525 9.492262 4.775293 6.240477 21 C 4.688785 8.629795 10.860230 6.111175 7.261960 22 C 6.060151 9.845212 11.672948 6.988377 8.196759 23 C 6.749431 10.108643 11.262240 6.771914 8.244767 24 C 6.283864 9.207814 9.951331 5.598030 7.363347 25 C 4.971697 7.898461 8.994522 4.464878 6.312516 26 C 5.203108 2.364142 3.615168 2.348881 2.871526 27 C 6.352070 3.613875 2.343240 2.639156 3.661608 28 C 7.502475 4.066980 1.343608 4.020334 4.603976 29 C 7.739057 3.611814 2.347022 4.929684 4.932178 30 C 6.831213 2.344210 3.602363 4.780324 4.372391 31 C 5.528761 1.356124 4.054720 3.668714 3.338860 32 H 8.279903 6.181694 6.175706 4.913409 3.114795 33 H 6.212995 2.659734 5.877828 4.676274 2.126067 34 H 4.143996 4.754262 5.716676 0.972230 3.444618 35 H 2.843827 2.358539 6.089393 3.348357 4.012910 36 H 2.442867 7.130229 10.549197 6.050943 6.849814 37 H 4.411146 8.645030 11.383985 6.626884 7.504369 38 H 6.753997 10.702879 12.724795 8.014649 9.053495 39 H 7.106640 9.646507 9.796298 5.765411 7.683483 40 H 4.914385 7.286584 7.974260 3.589165 5.780537 41 H 6.502124 4.497759 2.584041 2.246688 3.928511 42 H 8.763002 4.498326 2.586835 5.969253 5.891996 43 H 7.266509 2.557343 4.498979 5.744433 5.025210 44 H 3.697104 2.323005 6.408458 3.345427 2.051627 45 H 3.623267 3.890639 6.706695 2.570729 2.056937 46 H 4.224694 4.805284 5.410887 2.565145 5.211979 47 H 3.539129 4.577214 6.402260 3.902244 5.932044 48 H 4.648295 3.725421 4.679284 3.269543 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846362 6.685962 0.000000 9 N 9.802471 12.009792 7.607109 0.000000 10 C 1.318864 1.356005 6.148270 10.857476 0.000000 11 C 2.201574 1.318223 5.760046 11.721228 2.082555 12 C 2.439448 3.586974 3.289146 9.912068 3.467111 13 C 3.200917 4.418592 2.955134 9.963434 4.225017 14 C 4.644593 5.818652 2.463629 10.008939 5.715815 15 C 5.692938 6.888729 3.133436 10.287304 6.727846 16 C 4.969145 6.462695 1.301349 8.865832 6.186795 17 C 6.457517 8.096005 2.300788 7.744512 7.710933 18 C 5.735014 7.614987 1.376318 6.843999 7.039728 19 C 8.877262 11.092788 6.465358 1.159305 9.986773 20 C 6.213903 8.285736 2.455675 5.377983 7.509304 21 C 7.218178 9.248112 3.729226 4.819467 8.471447 22 C 7.961587 10.073540 4.867496 3.501174 9.170394 23 C 7.824767 10.033346 5.070905 2.586476 9.005068 24 C 6.909061 9.155058 4.228732 3.501992 8.105937 25 C 6.045618 8.245062 2.849339 4.821080 7.314027 26 C 3.629044 4.166223 4.411392 11.314359 4.264315 27 C 4.008837 4.540352 5.169768 11.529901 4.474920 28 C 4.973170 4.961099 6.512332 12.854705 5.132489 29 C 5.561689 5.071173 7.179931 13.913678 5.583655 30 C 5.291003 4.729117 6.659034 13.743791 5.410191 31 C 4.375650 4.264043 5.336792 12.506168 4.771121 32 H 2.094341 2.144582 6.878291 10.883337 1.077380 33 H 3.224491 2.146678 6.089693 12.470983 3.140214 34 H 3.489369 5.407939 1.967714 8.146245 4.735038 35 H 5.065448 5.869302 3.314982 10.914990 6.008302 36 H 7.344592 8.953454 3.340410 7.705255 8.576597 37 H 7.610723 9.502815 4.075151 5.620153 8.844078 38 H 8.829043 10.891528 5.825492 3.482317 10.005560 39 H 7.090344 9.348968 4.862103 3.484377 8.221586 40 H 5.507819 7.693106 2.492086 5.632724 6.770170 41 H 3.959255 4.911741 4.922417 10.755441 4.542890 42 H 6.473362 5.757250 8.248444 14.921781 6.350071 43 H 6.046202 5.200207 7.413641 14.632953 6.069616 44 H 3.282813 3.900792 3.764345 10.636266 4.106706 45 H 2.614785 4.194881 2.694322 8.932769 3.811818 46 H 5.622768 7.071650 2.925265 9.532122 6.709858 47 H 6.653365 7.842080 3.442724 10.484624 7.719391 48 H 5.883867 6.795918 4.133257 11.228475 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437219 1.547804 0.000000 14 C 4.696277 2.529092 1.560366 0.000000 15 C 5.865816 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504110 1.499575 2.477744 17 C 7.055171 4.644159 4.772858 3.903954 4.683432 18 C 6.702956 4.263322 4.239470 3.656740 4.326443 19 C 10.730668 8.837595 8.883703 8.882142 9.192060 20 C 7.543883 5.242743 5.251220 4.913003 5.438449 21 C 8.528469 6.307842 6.508924 6.130996 6.726003 22 C 9.482931 7.379758 7.568377 7.321355 7.829955 23 C 9.563761 7.549647 7.587098 7.508787 7.869223 24 C 8.699977 6.689563 6.544512 6.558753 6.808117 25 C 7.654268 5.489353 5.290288 5.200565 5.507923 26 C 3.286700 2.527579 1.516863 2.516092 3.004562 27 C 4.015961 3.635033 2.525562 3.555352 3.568937 28 C 4.597027 4.770493 3.793368 4.696419 4.573081 29 C 4.611667 5.105910 4.334036 5.072249 5.081587 30 C 3.982523 4.384334 3.832070 4.406301 4.702616 31 C 3.267449 3.082450 2.547025 3.133514 3.707966 32 H 3.122628 4.453057 5.120712 6.636833 7.565501 33 H 1.077257 2.824839 3.698140 4.708393 5.895280 34 H 4.697017 2.633760 1.919646 2.483460 3.013880 35 H 4.636693 2.754302 2.157624 1.089691 2.154098 36 H 7.920502 5.584621 5.822688 4.937014 5.689050 37 H 8.702518 6.485020 6.814056 6.306310 7.010534 38 H 10.308092 8.251578 8.534827 8.253752 8.806358 39 H 9.004988 7.135423 6.874200 7.026180 7.143470 40 H 7.113577 4.984509 4.556703 4.566852 4.735513 41 H 4.521916 3.892938 2.721754 3.781077 3.655998 42 H 5.435046 6.152903 5.413375 6.115619 6.037969 43 H 4.440110 5.042624 4.676276 5.094728 5.453759 44 H 2.641369 1.086391 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845426 4.211860 46 H 6.180251 4.173877 2.771178 2.157545 1.088315 47 H 6.752941 4.686626 3.498717 2.163836 1.088399 48 H 5.817128 4.236190 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714052 3.015633 2.496410 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446795 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520975 4.937979 3.753350 2.446846 2.417524 25 C 4.140316 3.760865 2.478966 3.709558 1.398160 26 C 3.835228 6.192132 5.723863 10.261828 6.736606 27 C 4.828746 7.189102 6.532481 10.539388 7.366121 28 C 6.072043 8.467769 7.876916 11.882618 8.742275 29 C 6.522588 8.911170 8.508719 12.903274 9.519756 30 C 5.828408 8.133710 7.910527 12.685546 9.047988 31 C 4.499301 6.780704 6.560072 11.429117 7.715329 32 H 7.056289 8.494536 7.725642 10.095558 8.029968 33 H 5.475626 7.186640 7.019930 11.443273 8.012788 34 H 2.475534 4.219784 3.209178 7.091238 3.807390 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719387 2.721821 4.570812 2.155594 38 H 6.851586 5.051154 4.634887 2.667020 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755725 4.031664 2.676577 4.580872 2.144142 41 H 4.849164 7.104830 6.271762 9.807068 6.924394 42 H 7.579834 9.970934 9.580763 13.925786 10.588274 43 H 6.473449 8.682426 8.600892 13.557672 9.809161 44 H 3.045360 4.662994 4.600174 9.537651 5.744819 45 H 2.630126 3.928260 3.453823 7.855822 4.313785 46 H 2.745229 4.783689 4.141568 8.473398 5.015257 47 H 2.699281 4.526988 4.395811 9.380757 5.560396 48 H 3.427759 5.713911 5.375405 10.150896 6.475470 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002525 7.889274 6.678351 27 C 8.708361 9.621415 9.373724 8.144681 7.051945 28 C 10.085309 11.002966 10.737491 9.490133 8.418095 29 C 10.820795 11.835274 11.697766 10.510044 9.360669 30 C 10.278918 11.387226 11.410094 10.320379 9.088977 31 C 8.922699 10.050318 10.128455 9.088306 7.828905 32 H 8.952219 9.515757 9.234396 8.341156 7.701033 33 H 8.978912 10.029550 10.217111 9.383571 8.255768 34 H 5.152278 6.030241 5.847311 4.707368 3.523086 35 H 6.801946 8.063851 8.378087 7.511905 6.140011 36 H 2.910538 4.235527 5.267107 5.288054 4.293300 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289045 9.090354 8.710388 7.424919 6.429678 42 H 11.895429 12.901272 12.738041 11.530913 10.401183 43 H 10.988958 12.147506 12.255268 11.215591 9.954338 44 H 6.706743 7.877192 8.208322 7.448660 6.200768 45 H 5.307369 6.353982 6.568868 5.799345 4.633419 46 H 6.364376 7.339676 7.212930 6.060918 4.841241 47 H 6.750103 7.894861 8.043437 7.082322 5.781834 48 H 7.781504 8.868935 8.852996 7.736383 6.466821 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376861 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146332 5.145789 5.725021 6.274604 6.269659 33 H 3.384862 4.294101 4.722442 4.435544 3.549219 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235103 8.257751 9.529644 9.937895 9.111982 37 H 8.324844 9.154290 10.513502 11.134183 10.470008 38 H 10.034903 10.648236 12.030663 12.830841 12.334619 39 H 8.106715 8.179946 9.477243 10.591410 10.541749 40 H 5.850881 6.104219 7.452404 8.450279 8.274829 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173840 5.234494 4.261355 45 H 3.443952 4.433379 5.669101 6.124915 5.452022 46 H 3.360022 3.612571 4.717617 5.485747 5.324487 47 H 3.996335 4.612021 5.523575 5.913417 5.448345 48 H 2.664203 3.039444 3.796031 4.215357 3.950267 31 32 33 34 35 31 C 0.000000 32 H 5.728701 0.000000 33 H 2.925726 4.152311 0.000000 34 H 4.416534 5.378303 5.239272 0.000000 35 H 2.802892 7.007231 4.400774 3.492135 0.000000 36 H 7.762258 9.341223 8.022056 5.255963 5.199289 37 H 9.095791 9.397698 9.049951 5.699038 6.827648 38 H 10.983219 10.334303 10.833357 7.059787 8.936281 39 H 9.382272 8.349209 9.756906 4.968004 8.038922 40 H 7.071497 7.170652 7.728492 2.697845 5.585444 41 H 3.358204 5.068134 4.992456 3.153528 4.414106 42 H 3.376697 6.959435 5.209179 6.904070 5.946093 43 H 2.129267 6.949314 3.779351 6.532674 4.528913 44 H 2.970169 5.152674 2.544653 3.532852 2.452074 45 H 4.131225 4.678896 3.707839 2.392751 3.254892 46 H 4.353079 7.437928 6.386810 2.556862 3.053972 47 H 4.501047 8.581252 6.690961 3.842506 2.509439 48 H 3.199732 7.599702 5.770414 3.655831 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466540 0.000000 41 H 8.178082 8.845908 10.140898 7.356133 5.430042 42 H 10.993075 12.212240 13.901597 11.573618 9.471831 43 H 9.607857 11.095345 13.061154 11.490798 9.186469 44 H 5.523352 6.715921 8.683756 7.987658 5.781684 45 H 4.825268 5.497352 7.203561 6.322920 4.276788 46 H 5.801265 6.804500 8.360325 6.285765 3.968465 47 H 5.430087 6.938900 8.819480 7.495968 5.128550 48 H 6.718448 8.073491 9.858041 7.989921 5.623956 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477668 7.181805 6.118636 1.767398 0.000000 46 H 3.373221 6.437557 6.188002 4.651095 4.329901 47 H 4.721969 6.817018 6.074865 4.767973 4.905321 48 H 3.317008 5.104617 4.705768 4.427638 4.775942 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769964840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371492830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000036 -0.000027 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 0.000004698 0.000001690 2 9 0.000002516 0.000003738 0.000001792 3 9 -0.000002288 -0.000001610 -0.000000745 4 8 -0.000000976 -0.000000843 -0.000000430 5 7 0.000004025 -0.000001411 0.000000551 6 7 0.000003820 -0.000003140 -0.000000698 7 7 0.000006107 -0.000002557 0.000000080 8 7 -0.000001000 0.000000863 0.000000157 9 7 -0.000003190 -0.000006729 -0.000002868 10 6 0.000005314 -0.000003928 -0.000000505 11 6 0.000005678 -0.000000453 0.000000551 12 6 0.000002718 0.000000859 0.000000623 13 6 0.000000528 0.000000376 0.000000458 14 6 -0.000000929 0.000002820 0.000000922 15 6 -0.000003313 0.000002890 0.000000303 16 6 -0.000001173 0.000002828 0.000000777 17 6 -0.000000279 0.000003310 0.000001242 18 6 -0.000001110 0.000001313 0.000000207 19 6 -0.000003429 -0.000005127 -0.000002530 20 6 -0.000001529 -0.000000376 -0.000000367 21 6 -0.000000923 -0.000000296 -0.000000174 22 6 -0.000001396 -0.000001894 -0.000000837 23 6 -0.000002231 -0.000003761 -0.000001737 24 6 -0.000003090 -0.000003766 -0.000001761 25 6 -0.000002484 -0.000002168 -0.000001177 26 6 0.000000147 0.000000795 0.000000233 27 6 -0.000000923 -0.000000448 -0.000000364 28 6 -0.000000503 -0.000000479 -0.000000600 29 6 0.000000019 0.000001152 0.000000578 30 6 0.000001309 0.000002626 0.000001103 31 6 0.000001466 0.000002434 0.000001017 32 1 0.000005576 -0.000005657 -0.000001067 33 1 0.000005796 0.000000718 0.000001096 34 1 -0.000001151 -0.000000997 -0.000000511 35 1 0.000000013 0.000004084 0.000001429 36 1 -0.000000113 0.000003888 0.000001369 37 1 -0.000000067 0.000001008 0.000000345 38 1 -0.000000954 -0.000001821 -0.000000820 39 1 -0.000003937 -0.000005113 -0.000002443 40 1 -0.000003079 -0.000002236 -0.000001280 41 1 -0.000001832 -0.000001740 -0.000000894 42 1 0.000000154 0.000001268 0.000000433 43 1 0.000002283 0.000003794 0.000001705 44 1 0.000003414 0.000001877 0.000001332 45 1 0.000002623 0.000000055 0.000000414 46 1 -0.000004191 0.000001573 -0.000000031 47 1 -0.000004133 0.000004428 0.000000858 48 1 -0.000003432 0.000003155 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006729 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000074 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 6.09D-11 DEPred=-3.67D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.21933826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52877 0.47123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.386501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102044 6.705067 2 9 0 -1.702564 11.028475 3.033279 3 9 0 2.318827 9.176359 -0.076743 4 8 0 1.178284 8.316395 4.488229 5 7 0 1.080215 11.285393 4.982136 6 7 0 2.363791 11.070267 5.335494 7 7 0 2.163361 13.021387 4.213837 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013483 12.030610 10 6 0 2.969200 12.138473 4.854022 11 6 0 0.981875 12.445087 4.312212 12 6 0 0.046747 10.313274 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259694 7.087765 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170225 7.374757 8.071366 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819461 4.524370 11.314609 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207149 6.275948 10.079601 22 6 0 0.688107 5.664676 10.935349 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179061 5.260902 9.070848 25 6 0 1.273966 5.871901 8.223263 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993048 28 6 0 1.315263 9.632003 0.691716 29 6 0 0.419269 10.535677 0.152277 30 6 0 -0.609691 11.000310 0.959597 31 6 0 -0.701804 10.541720 2.258281 32 1 0 4.029108 12.288359 4.975999 33 1 0 0.044322 12.819366 3.936187 34 1 0 0.998555 7.859065 5.327144 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727220 7.231645 8.980903 37 1 0 -1.123475 6.681961 10.483716 38 1 0 0.467935 5.586105 11.989914 39 1 0 3.106874 4.864899 8.684397 40 1 0 1.491732 5.950142 7.168683 41 1 0 1.938772 8.470458 2.379785 42 1 0 0.529067 10.867682 -0.869144 43 1 0 -1.335771 11.712384 0.596533 44 1 0 -0.907775 10.831031 5.207141 45 1 0 0.197776 9.919852 6.242131 46 1 0 -0.407929 6.452240 3.720854 47 1 0 -2.174133 6.514486 3.626848 48 1 0 -1.195187 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381525 3.407039 5.619114 3.011397 0.000000 6 N 6.198016 4.673027 5.734214 3.115621 1.348595 7 N 7.487642 4.506750 5.763461 4.814834 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221966 9.008062 10.429952 10 C 7.361452 5.135424 5.788743 4.236681 2.076638 11 C 6.298637 3.293732 5.633378 4.137107 1.342893 12 C 3.966397 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822977 15 C 3.753249 3.991306 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993804 5.949939 18 C 2.538531 6.273896 8.763290 4.101128 5.465135 19 C 8.172122 11.460040 12.314810 7.979498 9.425318 20 C 3.975685 7.546533 9.492252 4.775287 6.240488 21 C 4.688787 8.629800 10.860215 6.111162 7.261955 22 C 6.060152 9.845220 11.672931 6.988365 8.196764 23 C 6.749431 10.108657 11.262224 6.771910 8.244793 24 C 6.283863 9.207831 9.951319 5.598034 7.363390 25 C 4.971696 7.898476 8.994513 4.464883 6.312553 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343240 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780324 4.372400 31 C 5.528752 1.356124 4.054720 3.668715 3.338866 32 H 8.279865 6.181709 6.175743 4.913411 3.114795 33 H 6.212976 2.659727 5.877795 4.676256 2.126066 34 H 4.143985 4.754263 5.716675 0.972230 3.444622 35 H 2.843828 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549192 6.050932 6.849786 37 H 4.411149 8.645030 11.383969 6.626865 7.504346 38 H 6.753999 10.702886 12.724776 8.014634 9.053491 39 H 7.106638 9.646528 9.796289 5.765424 7.683542 40 H 4.914381 7.286602 7.974256 3.589184 5.780591 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892005 43 H 7.266502 2.557343 4.498978 5.744434 5.025220 44 H 3.697077 2.323005 6.408457 3.345426 2.051628 45 H 3.623230 3.890639 6.706699 2.570729 2.056936 46 H 4.224705 4.805285 5.410893 2.565153 5.211983 47 H 3.539162 4.577204 6.402253 3.902250 5.932043 48 H 4.648315 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009831 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857507 0.000000 11 C 2.201574 1.318223 5.760058 11.721269 2.082555 12 C 2.439447 3.586973 3.289160 9.912098 3.467110 13 C 3.200924 4.418589 2.955137 9.963439 4.225021 14 C 4.644596 5.818652 2.463627 10.008934 5.715818 15 C 5.692945 6.888727 3.133425 10.287278 6.727851 16 C 4.969139 6.462692 1.301350 8.865830 6.186790 17 C 6.457483 8.095983 2.300788 7.744513 7.710901 18 C 5.735002 7.614984 1.376318 6.843999 7.039718 19 C 8.877287 11.092824 6.465357 1.159306 9.986800 20 C 6.213903 8.285745 2.455675 5.377983 7.509306 21 C 7.218157 9.248106 3.729226 4.819468 8.471428 22 C 7.961577 10.073544 4.867495 3.501175 9.170386 23 C 7.824785 10.033374 5.070904 2.586476 9.005089 24 C 6.909104 9.155104 4.228731 3.501991 8.105981 25 C 6.045654 8.245100 2.849338 4.821079 7.314064 26 C 3.629061 4.166224 4.411393 11.314359 4.264328 27 C 4.008859 4.540351 5.169765 11.529892 4.474937 28 C 4.973196 4.961102 6.512329 12.854694 5.132513 29 C 5.561716 5.071182 7.179929 13.913673 5.583683 30 C 5.291027 4.729128 6.659035 13.743794 5.410215 31 C 4.375668 4.264050 5.336795 12.506175 4.771139 32 H 2.094341 2.144582 6.878295 10.883364 1.077380 33 H 3.224491 2.146679 6.089706 12.471028 3.140215 34 H 3.489377 5.407939 1.967711 8.146243 4.735042 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344550 8.953425 3.340411 7.705257 8.576556 37 H 7.610679 9.502789 4.075150 5.620154 8.844036 38 H 8.829020 10.891522 5.825491 3.482319 10.005539 39 H 7.090410 9.349033 4.862102 3.484376 8.221655 40 H 5.507880 7.693160 2.492084 5.632723 6.770230 41 H 3.959275 4.911736 4.922412 10.755425 4.542903 42 H 6.473390 5.757262 8.248441 14.921774 6.350101 43 H 6.046224 5.200222 7.413643 14.632960 6.069642 44 H 3.282812 3.900794 3.764362 10.636302 4.106706 45 H 2.614779 4.194881 2.694340 8.932806 3.811813 46 H 5.622781 7.071652 2.925244 9.532082 6.709868 47 H 6.653372 7.842077 3.442717 10.484601 7.719395 48 H 5.883872 6.795911 4.133244 11.228443 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055156 4.644142 4.772850 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730706 8.837624 8.883708 8.882138 9.192036 20 C 7.543897 5.242756 5.251221 4.913001 5.438437 21 C 8.528472 6.307844 6.508919 6.130994 6.725996 22 C 9.482943 7.379767 7.568375 7.321352 7.829944 23 C 9.563792 7.549672 7.587102 7.508783 7.869201 24 C 8.700022 6.689600 6.544523 6.558749 6.808089 25 C 7.654306 5.489387 5.290298 5.200561 5.507898 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568935 28 C 4.597018 4.770495 3.793368 4.696418 4.573078 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698126 4.708385 5.895265 34 H 4.697016 2.633766 1.919647 2.483457 3.013875 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920482 5.584600 5.822678 4.937015 5.689062 37 H 8.702504 6.485007 6.814045 6.306309 7.010535 38 H 10.308097 8.251582 8.534821 8.253750 8.806349 39 H 9.005047 7.135471 6.874216 7.026175 7.143435 40 H 7.113627 4.984555 4.556721 4.566847 4.735479 41 H 4.521903 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532476 10.539380 7.366115 28 C 6.072041 8.467764 7.876911 11.882609 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056283 8.494499 7.725628 10.095580 8.029964 33 H 5.475625 7.186633 7.019938 11.443315 8.012808 34 H 2.475530 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807054 6.924384 42 H 7.579832 9.970929 9.580760 13.925780 10.588269 43 H 6.473448 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662982 4.600181 9.537685 5.744838 45 H 2.630121 3.928236 3.453825 7.855857 4.313802 46 H 2.745225 4.783689 4.141555 8.473361 5.015233 47 H 2.699288 4.527010 4.395815 9.380736 5.560390 48 H 3.427760 5.713920 5.375400 10.150866 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054912 9.002526 7.889280 6.678356 27 C 8.708350 9.621404 9.373716 8.144679 7.051944 28 C 10.085298 11.002955 10.737482 9.490128 8.418092 29 C 10.820788 11.835267 11.697762 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128460 9.088316 7.828913 32 H 8.952190 9.515740 9.234412 8.341199 7.701068 33 H 8.978925 10.029572 10.217148 9.383615 8.255805 34 H 5.152265 6.030231 5.847308 4.707374 3.523092 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289030 9.090338 8.710375 7.424911 6.429673 42 H 11.895422 12.901264 12.738036 11.530911 10.401181 43 H 10.988959 12.147509 12.255275 11.215600 9.954345 44 H 6.706752 7.877210 8.208352 7.448699 6.200803 45 H 5.307370 6.353994 6.568900 5.799392 4.633463 46 H 6.364358 7.339652 7.212896 6.060877 4.841203 47 H 6.750107 7.894858 8.043420 7.082295 5.781810 48 H 7.781496 8.868920 8.852970 7.736351 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146350 5.145814 5.725056 6.274642 6.269690 33 H 3.384838 4.294071 4.722411 4.435516 3.549196 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235096 8.257744 9.529639 9.937890 9.111977 37 H 8.324834 9.154276 10.513489 11.134173 10.470003 38 H 10.034897 10.648222 12.030649 12.830833 12.334617 39 H 8.106725 8.179947 9.477241 10.591412 10.541758 40 H 5.850892 6.104224 7.452406 8.450282 8.274837 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728723 0.000000 33 H 2.925705 4.152312 0.000000 34 H 4.416534 5.378308 5.239266 0.000000 35 H 2.802890 7.007235 4.400767 3.492132 0.000000 36 H 7.762252 9.341176 8.022047 5.255950 5.199292 37 H 9.095786 9.397646 9.049952 5.699020 6.827651 38 H 10.983218 10.334270 10.833375 7.059774 8.936284 39 H 9.382285 8.349280 9.756960 4.968016 8.038921 40 H 7.071508 7.170713 7.728536 2.697866 5.585442 41 H 3.358203 5.068155 4.992427 3.153527 4.414106 42 H 3.376697 6.959476 5.209151 6.904070 5.946091 43 H 2.129267 6.949346 3.779334 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254888 46 H 4.353082 7.437941 6.386799 2.556858 3.053972 47 H 4.501037 8.581259 6.690945 3.842505 2.509436 48 H 3.199726 7.599708 5.770391 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845890 10.140879 7.356130 5.430044 42 H 10.993071 12.212231 13.901588 11.573618 9.471831 43 H 9.607852 11.095342 13.061155 11.490809 9.186478 44 H 5.523336 6.715918 8.683768 7.987706 5.781726 45 H 4.825239 5.497334 7.203565 6.322979 4.276847 46 H 5.801267 6.804490 8.360304 6.285718 3.968418 47 H 5.430113 6.938917 8.819483 7.495930 5.128513 48 H 6.718461 8.073491 9.858030 7.989880 5.623919 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651097 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905321 48 H 3.316998 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769571919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371099877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000020 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004687 0.000001701 2 9 0.000002526 0.000003792 0.000001766 3 9 -0.000002097 -0.000001697 -0.000000922 4 8 -0.000000889 -0.000001065 -0.000000503 5 7 0.000004112 -0.000001082 0.000000330 6 7 0.000003802 -0.000003097 -0.000000599 7 7 0.000006348 -0.000002437 0.000000087 8 7 -0.000001235 0.000001048 0.000000094 9 7 -0.000003449 -0.000006594 -0.000002988 10 6 0.000005298 -0.000004031 -0.000000522 11 6 0.000005398 -0.000000812 0.000000647 12 6 0.000002685 0.000000557 0.000000603 13 6 0.000000295 0.000000724 0.000000291 14 6 -0.000000894 0.000002747 0.000000850 15 6 -0.000003326 0.000002965 0.000000528 16 6 -0.000000827 0.000002651 0.000000825 17 6 -0.000000391 0.000003258 0.000001102 18 6 -0.000001085 0.000001304 0.000000326 19 6 -0.000002697 -0.000005515 -0.000002094 20 6 -0.000001507 -0.000000403 -0.000000378 21 6 -0.000000968 -0.000000300 -0.000000241 22 6 -0.000001549 -0.000001852 -0.000000859 23 6 -0.000002561 -0.000003580 -0.000001812 24 6 -0.000003054 -0.000003727 -0.000001976 25 6 -0.000002560 -0.000002147 -0.000001192 26 6 0.000000367 0.000000800 0.000000316 27 6 -0.000000946 -0.000000497 -0.000000342 28 6 -0.000000884 -0.000000406 -0.000000203 29 6 0.000000261 0.000001150 0.000000403 30 6 0.000001317 0.000002641 0.000001084 31 6 0.000001349 0.000002367 0.000001164 32 1 0.000005600 -0.000005618 -0.000001129 33 1 0.000005811 0.000000859 0.000001223 34 1 -0.000001105 -0.000000983 -0.000000552 35 1 -0.000000044 0.000004089 0.000001449 36 1 -0.000000053 0.000003882 0.000001374 37 1 -0.000000079 0.000001008 0.000000350 38 1 -0.000000944 -0.000001843 -0.000000770 39 1 -0.000003874 -0.000005103 -0.000002428 40 1 -0.000003050 -0.000002212 -0.000001275 41 1 -0.000001829 -0.000001705 -0.000000921 42 1 0.000000134 0.000001276 0.000000457 43 1 0.000002244 0.000003827 0.000001709 44 1 0.000003449 0.000001986 0.000001263 45 1 0.000002602 0.000000020 0.000000407 46 1 -0.000004188 0.000001589 -0.000000103 47 1 -0.000004141 0.000004354 0.000000894 48 1 -0.000003443 0.000003123 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000042 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.00D-11 DEPred=-2.39D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.14720505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000232 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.868406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902095 8.101991 6.705046 2 9 0 -1.702547 11.028497 3.033306 3 9 0 2.318798 9.176360 -0.076762 4 8 0 1.178277 8.316365 4.488207 5 7 0 1.080243 11.285367 4.982134 6 7 0 2.363827 11.070218 5.335447 7 7 0 2.163387 13.021367 4.213842 8 7 0 -0.479516 7.325997 6.511641 9 7 0 3.574674 4.013560 12.030647 10 6 0 2.969234 12.138428 4.853981 11 6 0 0.981895 12.445078 4.312240 12 6 0 0.046771 10.313253 5.239728 13 6 0 0.063705 9.133600 4.237815 14 6 0 -1.257062 8.317694 4.394701 15 6 0 -1.259722 7.087773 3.486250 16 6 0 -1.426520 7.894082 5.823183 17 6 0 -2.170247 7.374706 8.071346 18 6 0 -0.876690 7.028102 7.795293 19 6 0 2.819471 4.524429 11.314637 20 6 0 0.069470 6.386036 8.712875 21 6 0 -0.207182 6.275908 10.079593 22 6 0 0.688079 5.664656 10.935349 23 6 0 1.889305 5.153274 10.433636 24 6 0 2.179092 5.260979 9.070875 25 6 0 1.273992 5.871958 8.223281 26 6 0 0.190966 9.630617 2.810351 27 6 0 1.220297 9.175144 1.993036 28 6 0 1.315245 9.632009 0.691708 29 6 0 0.419261 10.535701 0.152285 30 6 0 -0.609688 11.000340 0.959616 31 6 0 -0.701798 10.541736 2.258296 32 1 0 4.029147 12.288298 4.975928 33 1 0 0.044336 12.819379 3.936254 34 1 0 0.998553 7.859043 5.327128 35 1 0 -2.084891 8.972571 4.124034 36 1 0 -2.727250 7.231575 8.980876 37 1 0 -1.123534 6.681876 10.483696 38 1 0 0.467886 5.586055 11.989908 39 1 0 3.106930 4.865022 8.684437 40 1 0 1.491780 5.950228 7.168708 41 1 0 1.938751 8.470438 2.379760 42 1 0 0.529057 10.867716 -0.869134 43 1 0 -1.335761 11.712427 0.596564 44 1 0 -0.907747 10.831019 5.207162 45 1 0 0.197809 9.919823 6.242131 46 1 0 -0.407958 6.452241 3.720826 47 1 0 -2.174163 6.514500 3.626844 48 1 0 -1.195226 7.385578 2.441252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846135 0.000000 3 F 8.625829 5.410559 0.000000 4 O 4.648630 4.215631 4.783234 0.000000 5 N 5.381572 3.407027 5.619107 3.011403 0.000000 6 N 6.198072 4.673007 5.734173 3.115614 1.348595 7 N 7.487687 4.506732 5.763464 4.814848 2.185673 8 N 2.551168 5.225239 7.393339 2.797032 4.522040 9 N 9.328764 12.570225 13.221992 9.008065 10.429904 10 C 7.361506 5.135401 5.788709 4.236684 2.076638 11 C 6.298675 3.293722 5.633398 4.137125 1.342892 12 C 3.966440 2.905165 5.892343 2.415088 1.442021 13 C 3.993422 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789479 2.437133 3.822977 15 C 3.753222 3.991310 5.464710 2.908125 5.033180 16 C 1.731540 4.205254 7.104999 2.957270 4.300237 17 C 1.712110 6.241056 9.475714 4.993818 5.949974 18 C 2.538531 6.273892 8.763299 4.101137 5.465140 19 C 8.172123 11.460017 12.314833 7.979501 9.425274 20 C 3.975686 7.546522 9.492266 4.775295 6.240475 21 C 4.688785 8.629796 10.860237 6.111183 7.261972 22 C 6.060151 9.845211 11.672957 6.988383 8.196765 23 C 6.749432 10.108636 11.262245 6.771915 8.244757 24 C 6.283865 9.207802 9.951331 5.598023 7.363323 25 C 4.971699 7.898450 8.994521 4.464870 6.312493 26 C 5.203112 2.364142 3.615168 2.348881 2.871524 27 C 6.352071 3.613875 2.343239 2.639157 3.661607 28 C 7.502476 4.066980 1.343608 4.020334 4.603973 29 C 7.739059 3.611814 2.347022 4.929684 4.932174 30 C 6.831216 2.344210 3.602363 4.780324 4.372386 31 C 5.528765 1.356124 4.054720 3.668714 3.338855 32 H 8.279923 6.181683 6.175689 4.913409 3.114795 33 H 6.213004 2.659733 5.877846 4.676282 2.126067 34 H 4.144000 4.754261 5.716677 0.972230 3.444618 35 H 2.843828 2.358538 6.089392 3.348357 4.012908 36 H 2.442866 7.130233 10.549199 6.050948 6.849830 37 H 4.411145 8.645038 11.383996 6.626897 7.504395 38 H 6.753997 10.702881 12.724806 8.014659 9.053509 39 H 7.106641 9.646491 9.796296 5.765398 7.683446 40 H 4.914387 7.286569 7.974254 3.589146 5.780499 41 H 6.502126 4.497759 2.584041 2.246688 3.928512 42 H 8.763004 4.498326 2.586835 5.969253 5.891992 43 H 7.266512 2.557343 4.498979 5.744433 5.025204 44 H 3.697117 2.323006 6.408459 3.345427 2.051627 45 H 3.623287 3.890639 6.706694 2.570728 2.056938 46 H 4.224685 4.805285 5.410887 2.565145 5.211981 47 H 3.539116 4.577213 6.402257 3.902245 5.932043 48 H 4.648288 3.725421 4.679281 3.269542 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846361 6.685959 0.000000 9 N 9.802462 12.009777 7.607110 0.000000 10 C 1.318864 1.356005 6.148268 10.857466 0.000000 11 C 2.201574 1.318223 5.760041 11.721212 2.082555 12 C 2.439448 3.586974 3.289139 9.912054 3.467111 13 C 3.200913 4.418593 2.955131 9.963430 4.225015 14 C 4.644591 5.818652 2.463630 10.008942 5.715814 15 C 5.692934 6.888729 3.133443 10.287317 6.727843 16 C 4.969150 6.462697 1.301349 8.865833 6.186799 17 C 6.457537 8.096018 2.300788 7.744513 7.710951 18 C 5.735023 7.614991 1.376318 6.844000 7.039736 19 C 8.877256 11.092776 6.465360 1.159305 9.986765 20 C 6.213908 8.285735 2.455676 5.377984 7.509308 21 C 7.218200 9.248127 3.729228 4.819468 8.471469 22 C 7.961604 10.073549 4.867498 3.501175 9.170411 23 C 7.824763 10.033337 5.070906 2.586477 9.005064 24 C 6.909038 9.155033 4.228732 3.501993 8.105913 25 C 6.045596 8.245039 2.849339 4.821080 7.314005 26 C 3.629033 4.166223 4.411390 11.314357 4.264307 27 C 4.008825 4.540355 5.169768 11.529904 4.474912 28 C 4.973156 4.961100 6.512333 12.854708 5.132478 29 C 5.561674 5.071169 7.179931 13.913678 5.583641 30 C 5.290990 4.729110 6.659033 13.743788 5.410177 31 C 4.375638 4.264037 5.336790 12.506164 4.771110 32 H 2.094341 2.144582 6.878291 10.883330 1.077380 33 H 3.224491 2.146678 6.089687 12.470964 3.140214 34 H 3.489367 5.407941 1.967714 8.146245 4.735039 35 H 5.065445 5.869299 3.314981 10.914990 6.008299 36 H 7.344616 8.953470 3.340410 7.705256 8.576619 37 H 7.610761 9.502845 4.075153 5.620154 8.844117 38 H 8.829070 10.891546 5.825494 3.482318 10.005588 39 H 7.090303 9.348928 4.862103 3.484378 8.221544 40 H 5.507776 7.693068 2.492085 5.632724 6.770129 41 H 3.959246 4.911748 4.922418 10.755446 4.542886 42 H 6.473346 5.757246 8.248444 14.921782 6.350056 43 H 6.046188 5.200197 7.413640 14.632948 6.069601 44 H 3.282814 3.900791 3.764336 10.636249 4.106706 45 H 2.614788 4.194881 2.694315 8.932753 3.811819 46 H 5.622766 7.071654 2.925272 9.532138 6.709858 47 H 6.653363 7.842080 3.442733 10.484643 7.719389 48 H 5.883859 6.795916 4.133262 11.228488 6.764139 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437223 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865818 3.896836 2.549846 1.529051 0.000000 16 C 5.366095 2.891954 2.504110 1.499575 2.477744 17 C 7.055180 4.644168 4.772862 3.903954 4.683428 18 C 6.702957 4.263322 4.239471 3.656741 4.326445 19 C 10.730654 8.837583 8.883699 8.882145 9.192073 20 C 7.543878 5.242738 5.251219 4.913004 5.438455 21 C 8.528478 6.307848 6.508929 6.130998 6.726005 22 C 9.482934 7.379759 7.568381 7.321357 7.829961 23 C 9.563749 7.549636 7.587095 7.508789 7.869233 24 C 8.699952 6.689541 6.544503 6.558755 6.808132 25 C 7.654245 5.489332 5.290278 5.200566 5.507938 26 C 3.286705 2.527579 1.516864 2.516092 3.004562 27 C 4.015969 3.635033 2.525562 3.555351 3.568935 28 C 4.597035 4.770493 3.793368 4.696418 4.573079 29 C 4.611670 5.105909 4.334036 5.072249 5.081585 30 C 3.982523 4.384334 3.832070 4.406301 4.702616 31 C 3.267448 3.082449 2.547025 3.133514 3.707966 32 H 3.122628 4.453057 5.120709 6.636831 7.565496 33 H 1.077257 2.824839 3.698146 4.708395 5.895285 34 H 4.697020 2.633757 1.919646 2.483461 3.013884 35 H 4.636691 2.754303 2.157624 1.089691 2.154097 36 H 7.920514 5.584633 5.822693 4.937014 5.689045 37 H 8.702540 6.485038 6.814067 6.306313 7.010531 38 H 10.308103 8.251586 8.534833 8.253754 8.806361 39 H 9.004951 7.135393 6.874186 7.026180 7.143489 40 H 7.113541 4.984476 4.556686 4.566852 4.735533 41 H 4.521926 3.892938 2.721754 3.781076 3.655996 42 H 5.435049 6.152903 5.413375 6.115618 6.037968 43 H 4.440107 5.042623 4.676276 5.094728 5.453759 44 H 2.641367 1.086391 2.182793 2.664379 4.134890 45 H 3.273559 1.087388 2.157177 2.845429 4.211862 46 H 6.180255 4.173878 2.771178 2.157545 1.088315 47 H 6.752942 4.686626 3.498717 2.163836 1.088399 48 H 5.817129 4.236190 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716156 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714053 3.015632 2.496410 3.708590 1.398779 22 C 5.964572 4.392814 3.763967 2.446795 2.417118 23 C 6.305791 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446847 2.417524 25 C 4.140316 3.760867 2.478967 3.709558 1.398160 26 C 3.835228 6.192135 5.723864 10.261826 6.736606 27 C 4.828746 7.189105 6.532483 10.539391 7.366123 28 C 6.072043 8.467770 7.876918 11.882621 8.742277 29 C 6.522588 8.911172 8.508720 12.903275 9.519757 30 C 5.828408 8.133712 7.910527 12.685543 9.047987 31 C 4.499302 6.780706 6.560072 11.429114 7.715328 32 H 7.056293 8.494557 7.725653 10.095553 8.029975 33 H 5.475625 7.186643 7.019926 11.443256 8.012780 34 H 2.475536 4.219789 3.209181 7.091238 3.807391 35 H 2.117475 4.259312 4.326529 9.774636 5.691124 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719385 2.721822 4.570812 2.155594 38 H 6.851587 5.051152 4.634887 2.667020 3.396712 39 H 6.157447 5.875627 4.619386 2.667693 3.397125 40 H 3.755726 4.031666 2.676578 4.580873 2.144142 41 H 4.849164 7.104832 6.271765 9.807073 6.924397 42 H 7.579834 9.970935 9.580764 13.925787 10.588275 43 H 6.473449 8.682428 8.600892 13.557668 9.809160 44 H 3.045358 4.662999 4.600170 9.537635 5.744810 45 H 2.630131 3.928275 3.453825 7.855807 4.313779 46 H 2.745229 4.783684 4.141571 8.473413 5.015264 47 H 2.699282 4.526982 4.395815 9.380774 5.560405 48 H 3.427759 5.713908 5.375407 10.150907 6.475476 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404327 1.382359 0.000000 26 C 8.015889 9.054920 9.002524 7.889268 6.678344 27 C 8.708368 9.621422 9.373726 8.144678 7.051941 28 C 10.085315 11.002973 10.737494 9.490130 8.418092 29 C 10.820800 11.835279 11.697766 10.510040 9.360665 30 C 10.278923 11.387229 11.410092 10.320372 9.088970 31 C 8.922703 10.050320 10.128451 9.088298 7.828896 32 H 8.952246 9.515780 9.234396 8.341133 7.701013 33 H 8.978914 10.029547 10.217096 9.383546 8.255744 34 H 5.152285 6.030247 5.847311 4.707361 3.523078 35 H 6.801946 8.063851 8.378087 7.511904 6.140010 36 H 2.910536 4.235526 5.267108 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289054 9.090363 8.710392 7.424918 6.429676 42 H 11.895435 12.901277 12.738042 11.530910 10.401179 43 H 10.988961 12.147508 12.255265 11.215584 9.954331 44 H 6.706744 7.877189 8.208308 7.448637 6.200745 45 H 5.307377 6.353984 6.568855 5.799319 4.633393 46 H 6.364379 7.339682 7.212943 6.060937 4.841259 47 H 6.750104 7.894867 8.043452 7.082345 5.781856 48 H 7.781507 8.868940 8.853006 7.736397 6.466834 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146322 5.145776 5.725005 6.274585 6.269641 33 H 3.384873 4.294116 4.722459 4.435559 3.549229 34 H 3.181955 3.591304 4.973009 5.854834 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037525 36 H 7.235106 8.257753 9.529646 9.937897 9.111984 37 H 8.324855 9.154301 10.513513 11.134192 10.470017 38 H 10.034911 10.648245 12.030672 12.830849 12.334625 39 H 8.106703 8.179939 9.477237 10.591402 10.541738 40 H 5.850868 6.104209 7.452396 8.450270 8.274818 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173842 5.234496 4.261356 45 H 3.443952 4.433378 5.669100 6.124915 5.452021 46 H 3.360022 3.612572 4.717617 5.485747 5.324488 47 H 3.996334 4.612019 5.523573 5.913414 5.448343 48 H 2.664201 3.039440 3.796028 4.215355 3.950266 31 32 33 34 35 31 C 0.000000 32 H 5.728687 0.000000 33 H 2.925734 4.152311 0.000000 34 H 4.416533 5.378303 5.239275 0.000000 35 H 2.802891 7.007227 4.400773 3.492135 0.000000 36 H 7.762261 9.341250 8.022061 5.255968 5.199289 37 H 9.095800 9.397744 9.049965 5.699050 6.827649 38 H 10.983224 10.334338 10.833361 7.059796 8.936282 39 H 9.382259 8.349165 9.756871 4.967992 8.038921 40 H 7.071483 7.170609 7.728460 2.697826 5.585443 41 H 3.358204 5.068126 4.992471 3.153530 4.414105 42 H 3.376697 6.959414 5.209193 6.904071 5.946092 43 H 2.129267 6.949295 3.779357 6.532674 4.528912 44 H 2.970170 5.152674 2.544651 3.532848 2.452073 45 H 4.131224 4.678899 3.707837 2.392747 3.254895 46 H 4.353080 7.437926 6.386817 2.556867 3.053972 47 H 4.501046 8.581249 6.690962 3.842511 2.509439 48 H 3.199731 7.599692 5.770420 3.655833 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265512 0.000000 38 H 4.687313 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178084 8.845920 10.140909 7.356128 5.430033 42 H 10.993077 12.212250 13.901605 11.573612 9.471823 43 H 9.607859 11.095353 13.061158 11.490786 9.186457 44 H 5.523360 6.715933 8.683758 7.987628 5.781653 45 H 4.825284 5.497374 7.203570 6.322884 4.276749 46 H 5.801258 6.804498 8.360329 6.285789 3.968490 47 H 5.430079 6.938894 8.819482 7.495997 5.128581 48 H 6.718443 8.073489 9.858044 7.989938 5.623973 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713565 0.000000 45 H 4.477667 7.181804 6.118635 1.767398 0.000000 46 H 3.373221 6.437557 6.188004 4.651095 4.329903 47 H 4.721967 6.817016 6.074863 4.767972 4.905324 48 H 3.317004 5.104615 4.705768 4.427637 4.775942 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770431216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371959194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000022 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2572. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1636 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 0.000004728 0.000001664 2 9 0.000002598 0.000003705 0.000001729 3 9 -0.000002171 -0.000001666 -0.000000829 4 8 -0.000000920 -0.000000925 -0.000000423 5 7 0.000003760 -0.000001270 0.000000448 6 7 0.000003948 -0.000003201 -0.000000537 7 7 0.000006051 -0.000002679 0.000000130 8 7 -0.000001108 0.000000865 0.000000187 9 7 -0.000003160 -0.000006777 -0.000002819 10 6 0.000005354 -0.000003754 -0.000000603 11 6 0.000005754 -0.000000484 0.000000473 12 6 0.000002684 0.000000719 0.000000608 13 6 0.000000434 0.000000564 0.000000416 14 6 -0.000000925 0.000002795 0.000000899 15 6 -0.000003331 0.000002906 0.000000354 16 6 -0.000001115 0.000002807 0.000000755 17 6 -0.000000199 0.000003301 0.000001233 18 6 -0.000001072 0.000001275 0.000000277 19 6 -0.000003533 -0.000005019 -0.000002688 20 6 -0.000001543 -0.000000362 -0.000000389 21 6 -0.000000855 -0.000000306 -0.000000211 22 6 -0.000001303 -0.000001931 -0.000000885 23 6 -0.000002296 -0.000003754 -0.000001625 24 6 -0.000003117 -0.000003780 -0.000001707 25 6 -0.000002557 -0.000002161 -0.000001165 26 6 -0.000000040 0.000000972 0.000000263 27 6 -0.000000943 -0.000000482 -0.000000251 28 6 -0.000000623 -0.000000365 -0.000000693 29 6 -0.000000053 0.000001220 0.000000608 30 6 0.000001338 0.000002526 0.000001283 31 6 0.000001530 0.000002396 0.000000891 32 1 0.000005562 -0.000005664 -0.000001059 33 1 0.000005876 0.000000716 0.000001160 34 1 -0.000001131 -0.000001013 -0.000000519 35 1 0.000000018 0.000004059 0.000001446 36 1 -0.000000100 0.000003883 0.000001384 37 1 -0.000000073 0.000001034 0.000000351 38 1 -0.000000944 -0.000001805 -0.000000852 39 1 -0.000003927 -0.000005131 -0.000002454 40 1 -0.000003076 -0.000002246 -0.000001282 41 1 -0.000001757 -0.000001786 -0.000000864 42 1 0.000000160 0.000001249 0.000000457 43 1 0.000002304 0.000003765 0.000001709 44 1 0.000003475 0.000001897 0.000001326 45 1 0.000002632 0.000000045 0.000000406 46 1 -0.000004191 0.000001575 -0.000000050 47 1 -0.000004121 0.000004421 0.000000868 48 1 -0.000003428 0.000003138 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002406 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 0.000000085 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 5.00D-12 DEPred=-1.87D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.37715880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32069 0.67931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.329936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102028 6.705061 2 9 0 -1.702558 11.028483 3.033288 3 9 0 2.318817 9.176357 -0.076750 4 8 0 1.178282 8.316385 4.488222 5 7 0 1.080224 11.285385 4.982135 6 7 0 2.363803 11.070252 5.335477 7 7 0 2.163369 13.021382 4.213838 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574665 4.013507 12.030621 10 6 0 2.969211 12.138460 4.854007 11 6 0 0.981881 12.445085 4.312221 12 6 0 0.046755 10.313268 5.239724 13 6 0 0.063705 9.133609 4.237819 14 6 0 -1.257057 8.317694 4.394703 15 6 0 -1.259703 7.087768 3.486258 16 6 0 -1.426516 7.894089 5.823187 17 6 0 -2.170232 7.374741 8.071361 18 6 0 -0.876684 7.028114 7.795298 19 6 0 2.819464 4.524388 11.314618 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207161 6.275932 10.079598 22 6 0 0.688097 5.664666 10.935349 23 6 0 1.889301 5.153247 10.433623 24 6 0 2.179072 5.260929 9.070857 25 6 0 1.273975 5.871922 8.223269 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220307 9.175148 1.993044 28 6 0 1.315257 9.632004 0.691713 29 6 0 0.419266 10.535683 0.152279 30 6 0 -0.609690 11.000319 0.959603 31 6 0 -0.701801 10.541725 2.258286 32 1 0 4.029120 12.288341 4.975974 33 1 0 0.044326 12.819371 3.936209 34 1 0 0.998554 7.859058 5.327139 35 1 0 -2.084889 8.972563 4.124028 36 1 0 -2.727230 7.231624 8.980895 37 1 0 -1.123496 6.681929 10.483709 38 1 0 0.467917 5.586084 11.989911 39 1 0 3.106894 4.864942 8.684410 40 1 0 1.491749 5.950174 7.168692 41 1 0 1.938765 8.470450 2.379777 42 1 0 0.529063 10.867691 -0.869141 43 1 0 -1.335768 11.712397 0.596543 44 1 0 -0.907766 10.831027 5.207149 45 1 0 0.197788 9.919843 6.242131 46 1 0 -0.407940 6.452239 3.720847 47 1 0 -2.174144 6.514493 3.626846 48 1 0 -1.195197 7.385567 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381540 3.407034 5.619112 3.011399 0.000000 6 N 6.198034 4.673019 5.734201 3.115619 1.348595 7 N 7.487657 4.506743 5.763464 4.814839 2.185673 8 N 2.551168 5.225245 7.393334 2.797032 4.522051 9 N 9.328763 12.570241 13.221974 9.008062 10.429938 10 C 7.361470 5.135415 5.788733 4.236683 2.076638 11 C 6.298648 3.293727 5.633386 4.137114 1.342893 12 C 3.966411 2.905166 5.892344 2.415087 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437134 3.822977 15 C 3.753241 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241051 9.475710 4.993808 5.949951 18 C 2.538531 6.273895 8.763293 4.101131 5.465137 19 C 8.172123 11.460033 12.314817 7.979498 9.425305 20 C 3.975686 7.546529 9.492256 4.775289 6.240485 21 C 4.688786 8.629799 10.860223 6.111169 7.261963 22 C 6.060152 9.845218 11.672940 6.988371 8.196767 23 C 6.749432 10.108650 11.262231 6.771911 8.244783 24 C 6.283863 9.207821 9.951322 5.598029 7.363368 25 C 4.971697 7.898466 8.994515 4.464878 6.312533 26 C 5.203104 2.364142 3.615168 2.348882 2.871528 27 C 6.352067 3.613875 2.343239 2.639158 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603980 29 C 7.739054 3.611813 2.347022 4.929685 4.932183 30 C 6.831209 2.344210 3.602362 4.780324 4.372395 31 C 5.528756 1.356124 4.054720 3.668715 3.338862 32 H 8.279884 6.181699 6.175727 4.913411 3.114795 33 H 6.212984 2.659727 5.877813 4.676265 2.126067 34 H 4.143990 4.754262 5.716676 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012908 36 H 2.442867 7.130226 10.549194 6.050937 6.849800 37 H 4.411148 8.645034 11.383979 6.626877 7.504366 38 H 6.753999 10.702886 12.724787 8.014643 9.053501 39 H 7.106639 9.646514 9.796289 5.765414 7.683509 40 H 4.914383 7.286589 7.974254 3.589169 5.780559 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892001 43 H 7.266505 2.557343 4.498979 5.744433 5.025214 44 H 3.697089 2.323005 6.408459 3.345426 2.051627 45 H 3.623249 3.890639 6.706697 2.570728 2.056937 46 H 4.224698 4.805286 5.410893 2.565152 5.211984 47 H 3.539148 4.577205 6.402252 3.902249 5.932043 48 H 4.648307 3.725419 4.679273 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685968 0.000000 9 N 9.802489 12.009815 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857496 0.000000 11 C 2.201574 1.318223 5.760053 11.721252 2.082555 12 C 2.439447 3.586973 3.289154 9.912084 3.467110 13 C 3.200920 4.418591 2.955135 9.963436 4.225019 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692942 6.888728 3.133430 10.287290 6.727848 16 C 4.969144 6.462694 1.301349 8.865831 6.186793 17 C 6.457502 8.095995 2.300788 7.744513 7.710918 18 C 5.735010 7.614987 1.376318 6.843999 7.039725 19 C 8.877279 11.092811 6.465358 1.159305 9.986792 20 C 6.213906 8.285743 2.455675 5.377983 7.509308 21 C 7.218175 9.248116 3.729226 4.819468 8.471445 22 C 7.961589 10.073550 4.867496 3.501175 9.170398 23 C 7.824780 10.033364 5.070904 2.586476 9.005083 24 C 6.909082 9.155081 4.228731 3.501992 8.105959 25 C 6.045635 8.245080 2.849338 4.821080 7.314045 26 C 3.629051 4.166223 4.411392 11.314358 4.264321 27 C 4.008848 4.540353 5.169766 11.529895 4.474930 28 C 4.973183 4.961103 6.512330 12.854698 5.132502 29 C 5.561702 5.071178 7.179929 13.913674 5.583669 30 C 5.291014 4.729122 6.659034 13.743792 5.410202 31 C 4.375657 4.264045 5.336793 12.506171 4.771128 32 H 2.094341 2.144582 6.878295 10.883356 1.077380 33 H 3.224491 2.146678 6.089700 12.471008 3.140215 34 H 3.489375 5.407941 1.967712 8.146243 4.735042 35 H 5.065448 5.869301 3.314982 10.914990 6.008303 36 H 7.344573 8.953440 3.340411 7.705257 8.576578 37 H 7.610711 9.502812 4.075152 5.620154 8.844068 38 H 8.829042 10.891535 5.825492 3.482319 10.005560 39 H 7.090374 9.348998 4.862102 3.484376 8.221618 40 H 5.507844 7.693128 2.492084 5.632723 6.770195 41 H 3.959266 4.911741 4.922413 10.755431 4.542899 42 H 6.473375 5.757257 8.248441 14.921776 6.350087 43 H 6.046211 5.200213 7.413642 14.632956 6.069627 44 H 3.282812 3.900793 3.764353 10.636284 4.106707 45 H 2.614781 4.194881 2.694333 8.932789 3.811815 46 H 5.622777 7.071655 2.925252 9.532098 6.709866 47 H 6.653369 7.842078 3.442723 10.484616 7.719393 48 H 5.883865 6.795911 4.133249 11.228456 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477745 17 C 7.055163 4.644150 4.772854 3.903954 4.683437 18 C 6.702959 4.263324 4.239469 3.656740 4.326441 19 C 10.730691 8.837611 8.883705 8.882140 9.192048 20 C 7.543892 5.242750 5.251220 4.913002 5.438443 21 C 8.528477 6.307847 6.508923 6.130996 6.725999 22 C 9.482943 7.379766 7.568377 7.321354 7.829949 23 C 9.563780 7.549661 7.587099 7.508785 7.869211 24 C 8.699999 6.689580 6.544516 6.558750 6.808102 25 C 7.654286 5.489368 5.290290 5.200562 5.507911 26 C 3.286697 2.527580 1.516864 2.516092 3.004560 27 C 4.015958 3.635034 2.525562 3.555351 3.568934 28 C 4.597025 4.770495 3.793368 4.696418 4.573077 29 C 4.611666 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702612 31 C 3.267447 3.082451 2.547026 3.133512 3.707963 32 H 3.122628 4.453056 5.120715 6.636836 7.565505 33 H 1.077257 2.824838 3.698133 4.708387 5.895271 34 H 4.697018 2.633763 1.919646 2.483459 3.013878 35 H 4.636690 2.754301 2.157624 1.089690 2.154098 36 H 7.920492 5.584611 5.822683 4.937014 5.689057 37 H 8.702520 6.485020 6.814054 6.306311 7.010534 38 H 10.308103 8.251586 8.534826 8.253751 8.806352 39 H 9.005014 7.135444 6.874205 7.026176 7.143452 40 H 7.113597 4.984527 4.556708 4.566848 4.735497 41 H 4.521912 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037964 43 H 4.440111 5.042625 4.676277 5.094726 5.453754 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180252 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817119 4.236187 2.805014 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828745 7.189099 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742271 29 C 6.522586 8.911167 8.508717 12.903272 9.519754 30 C 5.828406 8.133708 7.910526 12.685547 9.047988 31 C 4.499300 6.780701 6.560072 11.429121 7.715330 32 H 7.056287 8.494518 7.725638 10.095575 8.029970 33 H 5.475624 7.186636 7.019934 11.443297 8.012799 34 H 2.475532 4.219777 3.209173 7.091237 3.807386 35 H 2.117476 4.259314 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667020 3.396711 39 H 6.157445 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807060 6.924388 42 H 7.579832 9.970931 9.580761 13.925782 10.588271 43 H 6.473448 8.682424 8.600892 13.557675 9.809162 44 H 3.045359 4.662987 4.600177 9.537668 5.744828 45 H 2.630125 3.928249 3.453826 7.855841 4.313795 46 H 2.745225 4.783686 4.141558 8.473376 5.015242 47 H 2.699287 4.527003 4.395817 9.380750 5.560397 48 H 3.427759 5.713917 5.375402 10.150878 6.475462 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054915 9.002525 7.889275 6.678351 27 C 8.708357 9.621410 9.373719 8.144678 7.051942 28 C 10.085304 11.002962 10.737486 9.490128 8.418091 29 C 10.820793 11.835272 11.697763 10.510042 9.360666 30 C 10.278919 11.387227 11.410095 10.320379 9.088977 31 C 8.922700 10.050320 10.128457 9.088309 7.828906 32 H 8.952213 9.515757 9.234409 8.341178 7.701050 33 H 8.978924 10.029566 10.217132 9.383592 8.255784 34 H 5.152272 6.030236 5.847309 4.707369 3.523086 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910540 4.235529 5.267109 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289038 9.090346 8.710380 7.424912 6.429673 42 H 11.895427 12.901269 12.738038 11.530909 10.401179 43 H 10.988960 12.147510 12.255271 11.215594 9.954339 44 H 6.706751 7.877204 8.208338 7.448678 6.200782 45 H 5.307375 6.353993 6.568886 5.799367 4.633439 46 H 6.364363 7.339659 7.212909 6.060896 4.841220 47 H 6.750107 7.894862 8.043432 7.082314 5.781828 48 H 7.781498 8.868925 8.852980 7.736364 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145802 5.725039 6.274623 6.269673 33 H 3.384849 4.294087 4.722428 4.435530 3.549207 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937823 4.876129 4.948628 4.037523 36 H 7.235099 8.257747 9.529641 9.937892 9.111979 37 H 8.324842 9.154286 10.513498 11.134181 10.470009 38 H 10.034902 10.648231 12.030658 12.830839 12.334621 39 H 8.106716 8.179943 9.477238 10.591407 10.541750 40 H 5.850882 6.104217 7.452401 8.450276 8.274829 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324491 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728710 0.000000 33 H 2.925714 4.152312 0.000000 34 H 4.416534 5.378308 5.239269 0.000000 35 H 2.802890 7.007232 4.400768 3.492133 0.000000 36 H 7.762255 9.341201 8.022050 5.255956 5.199291 37 H 9.095792 9.397683 9.049959 5.699030 6.827652 38 H 10.983221 10.334298 10.833374 7.059782 8.936284 39 H 9.382275 8.349242 9.756929 4.968007 8.038921 40 H 7.071498 7.170677 7.728508 2.697850 5.585441 41 H 3.358203 5.068147 4.992443 3.153528 4.414105 42 H 3.376697 6.959456 5.209166 6.904070 5.946091 43 H 2.129267 6.949328 3.779341 6.532674 4.528910 44 H 2.970170 5.152674 2.544656 3.532854 2.452072 45 H 4.131225 4.678893 3.707841 2.392755 3.254891 46 H 4.353083 7.437938 6.386805 2.556861 3.053972 47 H 4.501038 8.581256 6.690949 3.842508 2.509436 48 H 3.199727 7.599701 5.770399 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845901 10.140889 7.356128 5.430039 42 H 10.993072 12.212238 13.901595 11.573614 9.471827 43 H 9.607854 11.095347 13.061158 11.490800 9.186469 44 H 5.523343 6.715925 8.683766 7.987679 5.781700 45 H 4.825254 5.497351 7.203569 6.322946 4.276812 46 H 5.801263 6.804490 8.360309 6.285740 3.968441 47 H 5.430104 6.938910 8.819484 7.495955 5.128538 48 H 6.718456 8.073490 9.858033 7.989897 5.623935 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713564 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373228 6.437560 6.188005 4.651097 4.329903 47 H 4.721966 6.817005 6.074852 4.767971 4.905323 48 H 3.316997 5.104607 4.705763 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769910424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371438382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000018 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2551 453. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004707 0.000001732 2 9 0.000002475 0.000003808 0.000001807 3 9 -0.000002158 -0.000001675 -0.000000867 4 8 -0.000000854 -0.000001064 -0.000000520 5 7 0.000004215 -0.000001165 0.000000403 6 7 0.000003861 -0.000003041 -0.000000619 7 7 0.000006371 -0.000002428 0.000000082 8 7 -0.000001195 0.000000983 0.000000211 9 7 -0.000003306 -0.000006695 -0.000002856 10 6 0.000005218 -0.000004133 -0.000000480 11 6 0.000005375 -0.000000709 0.000000566 12 6 0.000002677 0.000000569 0.000000598 13 6 0.000000310 0.000000663 0.000000396 14 6 -0.000000889 0.000002734 0.000000786 15 6 -0.000003321 0.000002957 0.000000526 16 6 -0.000000798 0.000002644 0.000000888 17 6 -0.000000365 0.000003262 0.000001100 18 6 -0.000001077 0.000001348 0.000000187 19 6 -0.000003302 -0.000005104 -0.000002661 20 6 -0.000001510 -0.000000402 -0.000000376 21 6 -0.000000945 -0.000000322 -0.000000173 22 6 -0.000001226 -0.000002002 -0.000000956 23 6 -0.000002345 -0.000003719 -0.000001639 24 6 -0.000003108 -0.000003764 -0.000001612 25 6 -0.000002484 -0.000002193 -0.000001162 26 6 0.000000387 0.000000749 0.000000386 27 6 -0.000000830 -0.000000534 -0.000000473 28 6 -0.000000904 -0.000000361 -0.000000271 29 6 0.000000263 0.000001111 0.000000484 30 6 0.000001396 0.000002625 0.000000974 31 6 0.000001252 0.000002489 0.000001068 32 1 0.000005592 -0.000005615 -0.000001133 33 1 0.000005775 0.000000872 0.000001207 34 1 -0.000001132 -0.000000981 -0.000000546 35 1 -0.000000068 0.000004122 0.000001434 36 1 -0.000000053 0.000003879 0.000001366 37 1 -0.000000099 0.000001016 0.000000343 38 1 -0.000000972 -0.000001823 -0.000000832 39 1 -0.000003940 -0.000005065 -0.000002443 40 1 -0.000003063 -0.000002201 -0.000001286 41 1 -0.000001830 -0.000001713 -0.000000895 42 1 0.000000126 0.000001267 0.000000490 43 1 0.000002252 0.000003812 0.000001731 44 1 0.000003405 0.000002001 0.000001260 45 1 0.000002602 -0.000000000 0.000000418 46 1 -0.000004179 0.000001589 -0.000000093 47 1 -0.000004148 0.000004363 0.000000901 48 1 -0.000003440 0.000003136 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000053 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.00D-11 DEPred=-4.33D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.65397832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68857 0.31143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 -0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 0.00000 2.12110 A11 2.15017 -0.00000 -0.00000 0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 -0.00000 0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93944 0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 -0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 0.00000 -0.00000 2.20830 A48 2.11573 0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 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2.06873 A73 2.07452 -0.00000 -0.00000 0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A75 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 -0.00000 0.00000 -0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 0.00000 3.14176 D1 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 -0.00000 0.00000 0.00537 D4 -3.12019 0.00000 -0.00000 0.00000 -0.00000 -3.12019 D5 1.23636 0.00000 -0.00000 0.00000 -0.00000 1.23636 D6 -0.85903 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.095937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902084 8.102019 6.705058 2 9 0 -1.702554 11.028488 3.033293 3 9 0 2.318810 9.176354 -0.076753 4 8 0 1.178281 8.316380 4.488219 5 7 0 1.080230 11.285381 4.982134 6 7 0 2.363810 11.070243 5.335468 7 7 0 2.163375 13.021377 4.213836 8 7 0 -0.479515 7.325997 6.511642 9 7 0 3.574668 4.013520 12.030626 10 6 0 2.969219 12.138451 4.853999 11 6 0 0.981886 12.445083 4.312224 12 6 0 0.046760 10.313265 5.239725 13 6 0 0.063705 9.133607 4.237818 14 6 0 -1.257059 8.317695 4.394704 15 6 0 -1.259709 7.087771 3.486257 16 6 0 -1.426517 7.894089 5.823187 17 6 0 -2.170237 7.374731 8.071357 18 6 0 -0.876686 7.028112 7.795297 19 6 0 2.819465 4.524398 11.314622 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207170 6.275918 10.079596 22 6 0 0.688089 5.664656 10.935348 23 6 0 1.889303 5.153254 10.433626 24 6 0 2.179081 5.260949 9.070863 25 6 0 1.273983 5.871939 8.223274 26 6 0 0.190968 9.630617 2.810352 27 6 0 1.220303 9.175145 1.993042 28 6 0 1.315253 9.632003 0.691711 29 6 0 0.419264 10.535685 0.152280 30 6 0 -0.609690 11.000323 0.959606 31 6 0 -0.701800 10.541728 2.258289 32 1 0 4.029129 12.288328 4.975961 33 1 0 0.044331 12.819373 3.936218 34 1 0 0.998553 7.859055 5.327137 35 1 0 -2.084889 8.972568 4.124031 36 1 0 -2.727236 7.231610 8.980890 37 1 0 -1.123513 6.681901 10.483704 38 1 0 0.467902 5.586063 11.989908 39 1 0 3.106910 4.864976 8.684420 40 1 0 1.491763 5.950201 7.168699 41 1 0 1.938760 8.470445 2.379773 42 1 0 0.529060 10.867694 -0.869140 43 1 0 -1.335766 11.712404 0.596548 44 1 0 -0.907760 10.831027 5.207152 45 1 0 0.197794 9.919840 6.242132 46 1 0 -0.407947 6.452240 3.720843 47 1 0 -2.174151 6.514498 3.626845 48 1 0 -1.195204 7.385572 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846127 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648624 4.215631 4.783235 0.000000 5 N 5.381551 3.407032 5.619112 3.011400 0.000000 6 N 6.198046 4.673016 5.734194 3.115617 1.348595 7 N 7.487667 4.506740 5.763465 4.814841 2.185673 8 N 2.551168 5.225244 7.393335 2.797032 4.522049 9 N 9.328763 12.570237 13.221977 9.008062 10.429929 10 C 7.361481 5.135412 5.788728 4.236682 2.076638 11 C 6.298658 3.293725 5.633389 4.137116 1.342893 12 C 3.966421 2.905166 5.892344 2.415088 1.442020 13 C 3.993414 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789478 2.437134 3.822977 15 C 3.753235 3.991307 5.464707 2.908127 5.033179 16 C 1.731539 4.205254 7.104997 2.957269 4.300234 17 C 1.712111 6.241054 9.475711 4.993811 5.949959 18 C 2.538531 6.273895 8.763294 4.101132 5.465139 19 C 8.172122 11.460029 12.314820 7.979498 9.425297 20 C 3.975686 7.546528 9.492258 4.775290 6.240483 21 C 4.688786 8.629802 10.860228 6.111175 7.261972 22 C 6.060152 9.845219 11.672945 6.988376 8.196772 23 C 6.749432 10.108647 11.262233 6.771912 8.244777 24 C 6.283864 9.207814 9.951322 5.598025 7.363352 25 C 4.971698 7.898460 8.994514 4.464872 6.312518 26 C 5.203107 2.364142 3.615168 2.348882 2.871527 27 C 6.352069 3.613875 2.343239 2.639158 3.661610 28 C 7.502474 4.066980 1.343607 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929685 4.932181 30 C 6.831212 2.344210 3.602362 4.780324 4.372393 31 C 5.528760 1.356124 4.054720 3.668715 3.338860 32 H 8.279897 6.181695 6.175718 4.913410 3.114795 33 H 6.212992 2.659727 5.877821 4.676269 2.126067 34 H 4.143992 4.754262 5.716676 0.972230 3.444620 35 H 2.843829 2.358537 6.089391 3.348357 4.012908 36 H 2.442866 7.130229 10.549195 6.050940 6.849811 37 H 4.411147 8.645041 11.383986 6.626886 7.504384 38 H 6.753998 10.702889 12.724793 8.014649 9.053511 39 H 7.106640 9.646504 9.796287 5.765405 7.683485 40 H 4.914385 7.286579 7.974249 3.589157 5.780533 41 H 6.502123 4.497759 2.584041 2.246689 3.928513 42 H 8.763001 4.498326 2.586834 5.969254 5.892000 43 H 7.266508 2.557343 4.498978 5.744434 5.025212 44 H 3.697098 2.323006 6.408460 3.345426 2.051627 45 H 3.623261 3.890639 6.706697 2.570728 2.056937 46 H 4.224692 4.805286 5.410891 2.565152 5.211984 47 H 3.539138 4.577206 6.402251 3.902249 5.932043 48 H 4.648302 3.725419 4.679272 3.269539 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685966 0.000000 9 N 9.802482 12.009806 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857488 0.000000 11 C 2.201574 1.318223 5.760050 11.721242 2.082555 12 C 2.439447 3.586974 3.289150 9.912076 3.467110 13 C 3.200918 4.418591 2.955134 9.963434 4.225018 14 C 4.644593 5.818652 2.463629 10.008937 5.715816 15 C 5.692940 6.888727 3.133434 10.287297 6.727847 16 C 4.969146 6.462695 1.301349 8.865831 6.186795 17 C 6.457513 8.096003 2.300788 7.744513 7.710929 18 C 5.735015 7.614990 1.376318 6.843999 7.039729 19 C 8.877273 11.092802 6.465358 1.159306 9.986785 20 C 6.213908 8.285742 2.455675 5.377983 7.509309 21 C 7.218188 9.248126 3.729227 4.819467 8.471458 22 C 7.961599 10.073556 4.867497 3.501174 9.170408 23 C 7.824777 10.033358 5.070905 2.586476 9.005079 24 C 6.909066 9.155064 4.228731 3.501991 8.105942 25 C 6.045619 8.245064 2.849338 4.821079 7.314029 26 C 3.629047 4.166223 4.411391 11.314357 4.264317 27 C 4.008842 4.540354 5.169766 11.529896 4.474926 28 C 4.973177 4.961102 6.512330 12.854699 5.132497 29 C 5.561695 5.071176 7.179929 13.913674 5.583663 30 C 5.291008 4.729119 6.659033 13.743790 5.410196 31 C 4.375652 4.264043 5.336792 12.506169 4.771123 32 H 2.094341 2.144582 6.878294 10.883349 1.077380 33 H 3.224491 2.146679 6.089696 12.470997 3.140215 34 H 3.489373 5.407941 1.967712 8.146243 4.735041 35 H 5.065447 5.869300 3.314982 10.914989 6.008301 36 H 7.344587 8.953451 3.340411 7.705257 8.576591 37 H 7.610736 9.502833 4.075153 5.620154 8.844093 38 H 8.829058 10.891548 5.825493 3.482318 10.005577 39 H 7.090346 9.348970 4.862101 3.484376 8.221589 40 H 5.507815 7.693101 2.492083 5.632723 6.770166 41 H 3.959261 4.911743 4.922414 10.755433 4.542896 42 H 6.473368 5.757255 8.248441 14.921776 6.350080 43 H 6.046206 5.200209 7.413641 14.632954 6.069621 44 H 3.282813 3.900793 3.764349 10.636275 4.106707 45 H 2.614783 4.194881 2.694329 8.932780 3.811816 46 H 5.622775 7.071655 2.925257 9.532107 6.709865 47 H 6.653368 7.842077 3.442727 10.484624 7.719392 48 H 5.883862 6.795910 4.133252 11.228463 6.764140 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437218 1.547804 0.000000 14 C 4.696276 2.529092 1.560366 0.000000 15 C 5.865813 3.896836 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055170 4.644157 4.772857 3.903954 4.683434 18 C 6.702960 4.263324 4.239470 3.656740 4.326442 19 C 10.730682 8.837604 8.883703 8.882141 9.192054 20 C 7.543890 5.242748 5.251220 4.913003 5.438446 21 C 8.528484 6.307852 6.508927 6.130997 6.726000 22 C 9.482947 7.379769 7.568380 7.321355 7.829951 23 C 9.563773 7.549655 7.587098 7.508786 7.869217 24 C 8.699983 6.689567 6.544510 6.558751 6.808111 25 C 7.654271 5.489355 5.290285 5.200562 5.507919 26 C 3.286699 2.527580 1.516864 2.516092 3.004560 27 C 4.015961 3.635034 2.525563 3.555351 3.568933 28 C 4.597028 4.770495 3.793368 4.696418 4.573076 29 C 4.611667 5.105911 4.334036 5.072247 5.081581 30 C 3.982523 4.384335 3.832071 4.406300 4.702612 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120713 6.636834 7.565502 33 H 1.077258 2.824838 3.698136 4.708389 5.895273 34 H 4.697018 2.633762 1.919646 2.483459 3.013880 35 H 4.636690 2.754301 2.157624 1.089691 2.154098 36 H 7.920501 5.584619 5.822686 4.937014 5.689053 37 H 8.702536 6.485033 6.814062 6.306313 7.010531 38 H 10.308112 8.251592 8.534831 8.253753 8.806353 39 H 9.004990 7.135425 6.874196 7.026176 7.143464 40 H 7.113572 4.984506 4.556697 4.566848 4.735509 41 H 4.521915 3.892939 2.721754 3.781076 3.655995 42 H 5.435047 6.152905 5.413376 6.115616 6.037963 43 H 4.440110 5.042625 4.676277 5.094726 5.453754 44 H 2.641370 1.086391 2.182793 2.664380 4.134890 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180254 4.173880 2.771182 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708589 1.398779 22 C 5.964572 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478967 3.709557 1.398160 26 C 3.835227 6.192131 5.723863 10.261827 6.736605 27 C 4.828745 7.189101 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876914 11.882614 8.742273 29 C 6.522586 8.911168 8.508717 12.903272 9.519755 30 C 5.828407 8.133710 7.910527 12.685546 9.047988 31 C 4.499301 6.780703 6.560072 11.429118 7.715330 32 H 7.056289 8.494531 7.725643 10.095570 8.029972 33 H 5.475625 7.186641 7.019934 11.443287 8.012796 34 H 2.475532 4.219780 3.209175 7.091236 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825104 2.719386 2.721822 4.570812 2.155594 38 H 6.851588 5.051153 4.634887 2.667019 3.396711 39 H 6.157445 5.875627 4.619386 2.667692 3.397125 40 H 3.755724 4.031665 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807062 6.924390 42 H 7.579832 9.970932 9.580762 13.925783 10.588271 43 H 6.473448 8.682426 8.600893 13.557673 9.809162 44 H 3.045359 4.662992 4.600177 9.537660 5.744825 45 H 2.630127 3.928258 3.453827 7.855833 4.313792 46 H 2.745226 4.783683 4.141560 8.473384 5.015246 47 H 2.699286 4.526997 4.395817 9.380758 5.560400 48 H 3.427759 5.713914 5.375403 10.150885 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054918 9.002524 7.889271 6.678347 27 C 8.708361 9.621415 9.373721 8.144675 7.051939 28 C 10.085309 11.002966 10.737487 9.490126 8.418089 29 C 10.820797 11.835275 11.697763 10.510039 9.360663 30 C 10.278923 11.387230 11.410094 10.320375 9.088973 31 C 8.922704 10.050322 10.128456 9.088304 7.828902 32 H 8.952229 9.515770 9.234406 8.341161 7.701034 33 H 8.978928 10.029567 10.217124 9.383576 8.255770 34 H 5.152277 6.030240 5.847309 4.707364 3.523081 35 H 6.801949 8.063853 8.378088 7.511904 6.140010 36 H 2.910538 4.235528 5.267109 5.288056 4.293302 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289044 9.090351 8.710382 7.424911 6.429671 42 H 11.895431 12.901272 12.738038 11.530907 10.401177 43 H 10.988964 12.147512 12.255270 11.215589 9.954335 44 H 6.706754 7.877204 8.208331 7.448665 6.200770 45 H 5.307381 6.353995 6.568879 5.799351 4.633423 46 H 6.364365 7.339663 7.212918 6.060907 4.841231 47 H 6.750106 7.894863 8.043439 7.082326 5.781840 48 H 7.781500 8.868928 8.852986 7.736373 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146336 5.145796 5.725031 6.274614 6.269665 33 H 3.384854 4.294094 4.722435 4.435537 3.549212 34 H 3.181955 3.591303 4.973009 5.854833 5.615100 35 H 2.708931 3.937823 4.876129 4.948628 4.037523 36 H 7.235102 8.257749 9.529642 9.937893 9.111981 37 H 8.324850 9.154293 10.513505 11.134188 10.470016 38 H 10.034908 10.648237 12.030664 12.830844 12.334626 39 H 8.106709 8.179937 9.477234 10.591402 10.541743 40 H 5.850874 6.104210 7.452395 8.450269 8.274822 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173843 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612577 4.717621 5.485749 5.324490 47 H 3.996330 4.612015 5.523566 5.913404 5.448333 48 H 2.664195 3.039433 3.796019 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728704 0.000000 33 H 2.925718 4.152312 0.000000 34 H 4.416534 5.378306 5.239270 0.000000 35 H 2.802890 7.007230 4.400768 3.492133 0.000000 36 H 7.762257 9.341217 8.022057 5.255959 5.199291 37 H 9.095799 9.397712 9.049972 5.699038 6.827653 38 H 10.983225 10.334319 10.833379 7.059787 8.936285 39 H 9.382267 8.349210 9.756907 4.967999 8.038920 40 H 7.071490 7.170647 7.728487 2.697837 5.585441 41 H 3.358203 5.068142 4.992450 3.153529 4.414104 42 H 3.376697 6.959446 5.209173 6.904070 5.946091 43 H 2.129267 6.949320 3.779344 6.532674 4.528910 44 H 2.970170 5.152674 2.544655 3.532852 2.452072 45 H 4.131225 4.678894 3.707840 2.392752 3.254892 46 H 4.353082 7.437936 6.386808 2.556864 3.053972 47 H 4.501038 8.581254 6.690951 3.842510 2.509436 48 H 3.199726 7.599697 5.770403 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302865 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845909 10.140896 7.356123 5.430032 42 H 10.993074 12.212245 13.901600 11.573609 9.471821 43 H 9.607857 11.095354 13.061162 11.490792 9.186462 44 H 5.523350 6.715936 8.683770 7.987660 5.781681 45 H 4.825265 5.497366 7.203577 6.322924 4.276788 46 H 5.801259 6.804489 8.360311 6.285755 3.968457 47 H 5.430096 6.938903 8.819482 7.495971 5.128556 48 H 6.718452 8.073488 9.858035 7.989909 5.623946 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713565 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373226 6.437559 6.188004 4.651097 4.329903 47 H 4.721966 6.817005 6.074852 4.767970 4.905324 48 H 3.316996 5.104607 4.705762 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769954752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371482710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000000 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2007 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004729 0.000001675 2 9 0.000002608 0.000003738 0.000001708 3 9 -0.000002006 -0.000001735 -0.000000974 4 8 -0.000000862 -0.000001057 -0.000000487 5 7 0.000003850 -0.000001003 0.000000265 6 7 0.000003922 -0.000003179 -0.000000449 7 7 0.000006231 -0.000002634 0.000000131 8 7 -0.000001299 0.000001014 0.000000096 9 7 -0.000003349 -0.000006678 -0.000002906 10 6 0.000005321 -0.000003787 -0.000000623 11 6 0.000005590 -0.000000726 0.000000569 12 6 0.000002690 0.000000479 0.000000596 13 6 0.000000245 0.000000749 0.000000248 14 6 -0.000000915 0.000002762 0.000000866 15 6 -0.000003348 0.000002981 0.000000528 16 6 -0.000000835 0.000002659 0.000000766 17 6 -0.000000351 0.000003276 0.000001138 18 6 -0.000001019 0.000001266 0.000000350 19 6 -0.000003000 -0.000005303 -0.000002371 20 6 -0.000001539 -0.000000386 -0.000000361 21 6 -0.000000933 -0.000000287 -0.000000249 22 6 -0.000001436 -0.000001878 -0.000000904 23 6 -0.000002456 -0.000003675 -0.000001642 24 6 -0.000003076 -0.000003771 -0.000001867 25 6 -0.000002587 -0.000002148 -0.000001209 26 6 0.000000149 0.000000967 0.000000318 27 6 -0.000000958 -0.000000521 -0.000000222 28 6 -0.000000885 -0.000000350 -0.000000328 29 6 0.000000110 0.000001241 0.000000448 30 6 0.000001314 0.000002552 0.000001272 31 6 0.000001428 0.000002355 0.000001031 32 1 0.000005575 -0.000005635 -0.000001098 33 1 0.000005873 0.000000808 0.000001238 34 1 -0.000001103 -0.000001012 -0.000000536 35 1 -0.000000013 0.000004060 0.000001461 36 1 -0.000000055 0.000003888 0.000001398 37 1 -0.000000066 0.000001043 0.000000351 38 1 -0.000000946 -0.000001807 -0.000000797 39 1 -0.000003898 -0.000005129 -0.000002456 40 1 -0.000003062 -0.000002234 -0.000001285 41 1 -0.000001768 -0.000001742 -0.000000896 42 1 0.000000149 0.000001260 0.000000450 43 1 0.000002274 0.000003786 0.000001709 44 1 0.000003467 0.000001987 0.000001267 45 1 0.000002613 0.000000024 0.000000424 46 1 -0.000004180 0.000001576 -0.000000101 47 1 -0.000004126 0.000004362 0.000000889 48 1 -0.000003437 0.000003114 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006678 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000037 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 3.09D-11 DEPred=-8.10D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.99830570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 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 0.000249 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.980168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902062 8.102073 6.705078 2 9 0 -1.702570 11.028466 3.033268 3 9 0 2.318839 9.176356 -0.076735 4 8 0 1.178288 8.316409 4.488240 5 7 0 1.080202 11.285405 4.982137 6 7 0 2.363775 11.070291 5.335512 7 7 0 2.163347 13.021400 4.213835 8 7 0 -0.479515 7.325989 6.511640 9 7 0 3.574655 4.013447 12.030590 10 6 0 2.969183 12.138497 4.854038 11 6 0 0.981862 12.445093 4.312200 12 6 0 0.046737 10.313283 5.239721 13 6 0 0.063705 9.133618 4.237823 14 6 0 -1.257051 8.317692 4.394704 15 6 0 -1.259680 7.087761 3.486267 16 6 0 -1.426512 7.894097 5.823191 17 6 0 -2.170214 7.374784 8.071377 18 6 0 -0.876676 7.028129 7.795304 19 6 0 2.819455 4.524341 11.314595 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207136 6.275963 10.079605 22 6 0 0.688119 5.664682 10.935348 23 6 0 1.889298 5.153216 10.433608 24 6 0 2.179046 5.260868 9.070835 25 6 0 1.273954 5.871876 8.223254 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220318 9.175152 1.993054 28 6 0 1.315270 9.631998 0.691719 29 6 0 0.419272 10.535664 0.152274 30 6 0 -0.609692 11.000296 0.959588 31 6 0 -0.701805 10.541712 2.258275 32 1 0 4.029088 12.288391 4.976028 33 1 0 0.044313 12.819361 3.936159 34 1 0 0.998555 7.859074 5.327152 35 1 0 -2.084887 8.972553 4.124020 36 1 0 -2.727206 7.231683 8.980918 37 1 0 -1.123450 6.681997 10.483725 38 1 0 0.467956 5.586123 11.989916 39 1 0 3.106849 4.864845 8.684378 40 1 0 1.491710 5.950105 7.168672 41 1 0 1.938781 8.470465 2.379796 42 1 0 0.529071 10.867664 -0.869149 43 1 0 -1.335775 11.712364 0.596518 44 1 0 -0.907788 10.831036 5.207134 45 1 0 0.197763 9.919866 6.242131 46 1 0 -0.407918 6.452237 3.720872 47 1 0 -2.174121 6.514483 3.626847 48 1 0 -1.195162 7.385554 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783237 0.000000 5 N 5.381501 3.407041 5.619119 3.011394 0.000000 6 N 6.197989 4.673033 5.734232 3.115624 1.348594 7 N 7.487619 4.506754 5.763465 4.814829 2.185673 8 N 2.551168 5.225253 7.393329 2.797032 4.522064 9 N 9.328763 12.570259 13.221952 9.008058 10.429975 10 C 7.361426 5.135431 5.788761 4.236682 2.076638 11 C 6.298615 3.293733 5.633373 4.137101 1.342893 12 C 3.966376 2.905167 5.892347 2.415086 1.442020 13 C 3.993395 2.856768 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789478 2.437136 3.822977 15 C 3.753264 3.991305 5.464706 2.908130 5.033180 16 C 1.731539 4.205253 7.104995 2.957267 4.300228 17 C 1.712111 6.241044 9.475705 4.993796 5.949922 18 C 2.538531 6.273897 8.763286 4.101123 5.465133 19 C 8.172122 11.460050 12.314798 7.979494 9.425339 20 C 3.975685 7.546538 9.492246 4.775283 6.240494 21 C 4.688788 8.629801 10.860205 6.111152 7.261950 22 C 6.060153 9.845224 11.672920 6.988356 8.196766 23 C 6.749431 10.108665 11.262214 6.771907 8.244811 24 C 6.283862 9.207842 9.951312 5.598038 7.363421 25 C 4.971695 7.898486 8.994508 4.464888 6.312581 26 C 5.203095 2.364142 3.615169 2.348882 2.871533 27 C 6.352062 3.613875 2.343240 2.639159 3.661615 28 C 7.502469 4.066981 1.343607 4.020337 4.603987 29 C 7.739048 3.611813 2.347022 4.929686 4.932192 30 C 6.831201 2.344210 3.602362 4.780325 4.372405 31 C 5.528745 1.356124 4.054720 3.668715 3.338870 32 H 8.279838 6.181718 6.175770 4.913414 3.114795 33 H 6.212958 2.659721 5.877777 4.676245 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444625 35 H 2.843830 2.358535 6.089391 3.348357 4.012909 36 H 2.442867 7.130216 10.549189 6.050923 6.849764 37 H 4.411151 8.645027 11.383958 6.626851 7.504327 38 H 6.754001 10.702888 12.724763 8.014622 9.053486 39 H 7.106636 9.646542 9.796284 5.765432 7.683585 40 H 4.914379 7.286614 7.974255 3.589198 5.780631 41 H 6.502118 4.497759 2.584041 2.246690 3.928514 42 H 8.762995 4.498326 2.586834 5.969255 5.892012 43 H 7.266495 2.557342 4.498978 5.744434 5.025225 44 H 3.697053 2.323005 6.408459 3.345425 2.051628 45 H 3.623204 3.890638 6.706701 2.570728 2.056935 46 H 4.224713 4.805288 5.410900 2.565159 5.211987 47 H 3.539187 4.577198 6.402247 3.902254 5.932042 48 H 4.648331 3.725418 4.679264 3.269534 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685980 0.000000 9 N 9.802518 12.009858 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857529 0.000000 11 C 2.201574 1.318223 5.760067 11.721296 2.082555 12 C 2.439447 3.586973 3.289170 9.912117 3.467110 13 C 3.200929 4.418588 2.955140 9.963441 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692950 6.888726 3.133415 10.287258 6.727855 16 C 4.969136 6.462689 1.301350 8.865829 6.186787 17 C 6.457460 8.095965 2.300788 7.744513 7.710878 18 C 5.734995 7.614982 1.376318 6.843998 7.039712 19 C 8.877305 11.092849 6.465355 1.159306 9.986821 20 C 6.213904 8.285752 2.455675 5.377982 7.509308 21 C 7.218142 9.248100 3.729225 4.819468 8.471414 22 C 7.961570 10.073546 4.867495 3.501175 9.170380 23 C 7.824799 10.033394 5.070903 2.586476 9.005104 24 C 6.909136 9.155139 4.228730 3.501990 8.106015 25 C 6.045683 8.245129 2.849337 4.821078 7.314093 26 C 3.629072 4.166225 4.411393 11.314359 4.264337 27 C 4.008874 4.540352 5.169763 11.529885 4.474950 28 C 4.973214 4.961106 6.512327 12.854686 5.132530 29 C 5.561733 5.071189 7.179928 13.913668 5.583701 30 C 5.291041 4.729136 6.659035 13.743795 5.410230 31 C 4.375679 4.264055 5.336796 12.506179 4.771150 32 H 2.094341 2.144582 6.878301 10.883384 1.077380 33 H 3.224491 2.146679 6.089715 12.471057 3.140215 34 H 3.489385 5.407941 1.967710 8.146241 4.735047 35 H 5.065453 5.869303 3.314984 10.914990 6.008308 36 H 7.344520 8.953402 3.340411 7.705258 8.576527 37 H 7.610648 9.502768 4.075150 5.620155 8.844005 38 H 8.829004 10.891516 5.825491 3.482320 10.005523 39 H 7.090460 9.349083 4.862101 3.484374 8.221707 40 H 5.507928 7.693203 2.492083 5.632722 6.770277 41 H 3.959289 4.911735 4.922409 10.755414 4.542914 42 H 6.473408 5.757270 8.248439 14.921768 6.350121 43 H 6.046237 5.200231 7.413644 14.632965 6.069657 44 H 3.282811 3.900796 3.764373 10.636323 4.106707 45 H 2.614774 4.194880 2.694352 8.932830 3.811811 46 H 5.622790 7.071656 2.925227 9.532052 6.709876 47 H 6.653376 7.842075 3.442712 10.484585 7.719399 48 H 5.883873 6.795906 4.133234 11.228417 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055142 4.644128 4.772843 3.903955 4.683448 18 C 6.702960 4.263324 4.239466 3.656738 4.326435 19 C 10.730731 8.837642 8.883710 8.882134 9.192017 20 C 7.543907 5.242764 5.251221 4.912999 5.438428 21 C 8.528472 6.307843 6.508914 6.130993 6.725992 22 C 9.482950 7.379772 7.568372 7.321350 7.829935 23 C 9.563814 7.549688 7.587104 7.508780 7.869185 24 C 8.700054 6.689625 6.544530 6.558745 6.808067 25 C 7.654334 5.489411 5.290305 5.200557 5.507879 26 C 3.286689 2.527581 1.516864 2.516091 3.004559 27 C 4.015945 3.635036 2.525563 3.555352 3.568933 28 C 4.597014 4.770497 3.793369 4.696418 4.573075 29 C 4.611661 5.105914 4.334036 5.072246 5.081578 30 C 3.982523 4.384338 3.832071 4.406298 4.702608 31 C 3.267446 3.082452 2.547026 3.133511 3.707960 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824837 3.698117 4.708379 5.895256 34 H 4.697017 2.633770 1.919647 2.483455 3.013869 35 H 4.636690 2.754299 2.157624 1.089690 2.154098 36 H 7.920464 5.584584 5.822671 4.937016 5.689071 37 H 8.702490 6.484995 6.814036 6.306308 7.010537 38 H 10.308097 8.251581 8.534816 8.253748 8.806343 39 H 9.005091 7.135505 6.874228 7.026171 7.143408 40 H 7.113665 4.984589 4.556735 4.566843 4.735453 41 H 4.521896 3.892940 2.721754 3.781076 3.655996 42 H 5.435042 6.152908 5.413376 6.115615 6.037960 43 H 4.440115 5.042627 4.676277 5.094724 5.453750 44 H 2.641375 1.086391 2.182793 2.664380 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180249 4.173882 2.771186 2.157545 1.088315 47 H 6.752930 4.686625 3.498717 2.163836 1.088398 48 H 5.817109 4.236183 2.805010 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714053 3.015636 2.496411 3.708589 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261829 6.736604 27 C 4.828744 7.189093 6.532473 10.539375 7.366111 28 C 6.072040 8.467761 7.876908 11.882602 8.742265 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828404 8.133702 7.910524 12.685551 9.047989 31 C 4.499299 6.780694 6.560071 11.429128 7.715333 32 H 7.056279 8.494473 7.725619 10.095599 8.029963 33 H 5.475622 7.186625 7.019942 11.443343 8.012821 34 H 2.475526 4.219764 3.209164 7.091234 3.807380 35 H 2.117476 4.259316 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825103 2.719392 2.721822 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755721 4.031659 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579830 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557683 9.809165 44 H 3.045359 4.662970 4.600184 9.537705 5.744848 45 H 2.630118 3.928218 3.453825 7.855880 4.313812 46 H 2.745221 4.783689 4.141543 8.473332 5.015215 47 H 2.699292 4.527028 4.395819 9.380722 5.560388 48 H 3.427760 5.713928 5.375396 10.150843 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889284 6.678360 27 C 8.708342 9.621396 9.373711 8.144678 7.051943 28 C 10.085290 11.002947 10.737476 9.490125 8.418090 29 C 10.820783 11.835262 11.697758 10.510044 9.360669 30 C 10.278914 11.387224 11.410098 10.320389 9.088985 31 C 8.922696 10.050318 10.128463 9.088322 7.828919 32 H 8.952171 9.515728 9.234425 8.341234 7.701097 33 H 8.978931 10.029584 10.217171 9.383646 8.255831 34 H 5.152256 6.030223 5.847306 4.707378 3.523097 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267109 5.288054 4.293299 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090326 8.710366 7.424907 6.429670 42 H 11.895416 12.901258 12.738032 11.530909 10.401180 43 H 10.988958 12.147510 12.255278 11.215606 9.954350 44 H 6.706755 7.877218 8.208371 7.448725 6.200826 45 H 5.307369 6.354000 6.568920 5.799424 4.633493 46 H 6.364344 7.339633 7.212869 6.060846 4.841173 47 H 6.750112 7.894857 8.043408 7.082275 5.781793 48 H 7.781489 8.868908 8.852950 7.736325 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145831 5.725079 6.274666 6.269710 33 H 3.384823 4.294054 4.722393 4.435499 3.549181 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937823 4.876129 4.948626 4.037521 36 H 7.235090 8.257740 9.529635 9.937886 9.111972 37 H 8.324826 9.154266 10.513480 11.134165 10.469997 38 H 10.034891 10.648212 12.030639 12.830826 12.334614 39 H 8.106732 8.179949 9.477241 10.591414 10.541765 40 H 5.850901 6.104228 7.452408 8.450285 8.274843 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173842 5.234495 4.261355 45 H 3.443954 4.433382 5.669106 6.124920 5.452025 46 H 3.360033 3.612586 4.717629 5.485755 5.324494 47 H 3.996326 4.612012 5.523561 5.913395 5.448323 48 H 2.664189 3.039425 3.796012 4.215340 3.950255 31 32 33 34 35 31 C 0.000000 32 H 5.728736 0.000000 33 H 2.925691 4.152312 0.000000 34 H 4.416534 5.378314 5.239263 0.000000 35 H 2.802888 7.007239 4.400763 3.492130 0.000000 36 H 7.762246 9.341143 8.022035 5.255942 5.199294 37 H 9.095780 9.397608 9.049947 5.699006 6.827654 38 H 10.983216 10.334247 10.833383 7.059764 8.936287 39 H 9.382295 8.349336 9.756999 4.968026 8.038921 40 H 7.071517 7.170762 7.728568 2.697881 5.585440 41 H 3.358203 5.068172 4.992411 3.153526 4.414104 42 H 3.376697 6.959503 5.209135 6.904069 5.946088 43 H 2.129267 6.949365 3.779323 6.532674 4.528907 44 H 2.970169 5.152673 2.544663 3.532860 2.452072 45 H 4.131226 4.678887 3.707847 2.392764 3.254887 46 H 4.353087 7.437952 6.386793 2.556852 3.053973 47 H 4.501030 8.581265 6.690934 3.842504 2.509433 48 H 3.199722 7.599711 5.770377 3.655809 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178070 8.845877 10.140865 7.356128 5.430047 42 H 10.993067 12.212223 13.901581 11.573619 9.471833 43 H 9.607847 11.095339 13.061155 11.490818 9.186484 44 H 5.523320 6.715911 8.683772 7.987738 5.781756 45 H 4.825217 5.497319 7.203565 6.323020 4.276889 46 H 5.801269 6.804481 8.360287 6.285681 3.968381 47 H 5.430134 6.938931 8.819486 7.495903 5.128486 48 H 6.718471 8.073491 9.858021 7.989849 5.623890 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373236 6.437565 6.188008 4.651099 4.329902 47 H 4.721966 6.816994 6.074840 4.767969 4.905321 48 H 3.316988 5.104600 4.705758 4.427634 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769839597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371367528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3461 3291. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000004750 0.000001698 2 9 0.000002520 0.000003805 0.000001753 3 9 -0.000001921 -0.000001778 -0.000001048 4 8 -0.000000755 -0.000001237 -0.000000621 5 7 0.000004146 -0.000000783 0.000000041 6 7 0.000003956 -0.000003102 -0.000000334 7 7 0.000006494 -0.000002508 0.000000097 8 7 -0.000001452 0.000001092 0.000000154 9 7 -0.000003502 -0.000006621 -0.000002930 10 6 0.000005208 -0.000004021 -0.000000597 11 6 0.000005255 -0.000000874 0.000000688 12 6 0.000002624 0.000000249 0.000000591 13 6 0.000000081 0.000000905 0.000000219 14 6 -0.000000906 0.000002672 0.000000762 15 6 -0.000003327 0.000003022 0.000000689 16 6 -0.000000445 0.000002519 0.000000907 17 6 -0.000000432 0.000003209 0.000000976 18 6 -0.000000954 0.000001338 0.000000324 19 6 -0.000002721 -0.000005378 -0.000002353 20 6 -0.000001498 -0.000000413 -0.000000388 21 6 -0.000000964 -0.000000306 -0.000000289 22 6 -0.000001340 -0.000001950 -0.000000982 23 6 -0.000002611 -0.000003598 -0.000001664 24 6 -0.000003060 -0.000003770 -0.000001764 25 6 -0.000002635 -0.000002139 -0.000001162 26 6 0.000000426 0.000000857 0.000000478 27 6 -0.000000842 -0.000000583 -0.000000388 28 6 -0.000001225 -0.000000268 0.000000039 29 6 0.000000344 0.000001169 0.000000347 30 6 0.000001401 0.000002583 0.000001055 31 6 0.000001217 0.000002452 0.000001156 32 1 0.000005594 -0.000005607 -0.000001158 33 1 0.000005814 0.000000920 0.000001288 34 1 -0.000001090 -0.000000991 -0.000000537 35 1 -0.000000098 0.000004124 0.000001459 36 1 -0.000000022 0.000003895 0.000001376 37 1 -0.000000091 0.000001029 0.000000354 38 1 -0.000000955 -0.000001824 -0.000000787 39 1 -0.000003904 -0.000005087 -0.000002440 40 1 -0.000003039 -0.000002205 -0.000001282 41 1 -0.000001781 -0.000001710 -0.000000922 42 1 0.000000118 0.000001262 0.000000504 43 1 0.000002242 0.000003811 0.000001722 44 1 0.000003429 0.000002097 0.000001202 45 1 0.000002583 -0.000000011 0.000000436 46 1 -0.000004180 0.000001594 -0.000000149 47 1 -0.000004156 0.000004297 0.000000921 48 1 -0.000003457 0.000003112 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000059 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -5.50D-11 DEPred=-1.98D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.90379092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 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D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.819405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902090 8.102004 6.705051 2 9 0 -1.702552 11.028491 3.033298 3 9 0 2.318806 9.176361 -0.076757 4 8 0 1.178278 8.316373 4.488212 5 7 0 1.080236 11.285373 4.982135 6 7 0 2.363817 11.070229 5.335462 7 7 0 2.163383 13.021370 4.213842 8 7 0 -0.479516 7.325996 6.511640 9 7 0 3.574671 4.013543 12.030637 10 6 0 2.969227 12.138437 4.853995 11 6 0 0.981892 12.445079 4.312232 12 6 0 0.046764 10.313258 5.239726 13 6 0 0.063704 9.133603 4.237816 14 6 0 -1.257061 8.317694 4.394701 15 6 0 -1.259715 7.087771 3.486253 16 6 0 -1.426519 7.894084 5.823184 17 6 0 -2.170242 7.374718 8.071351 18 6 0 -0.876688 7.028106 7.795294 19 6 0 2.819469 4.524416 11.314629 20 6 0 0.069471 6.386036 8.712874 21 6 0 -0.207173 6.275919 10.079595 22 6 0 0.688088 5.664662 10.935349 23 6 0 1.889304 5.153265 10.433631 24 6 0 2.179084 5.260959 9.070868 25 6 0 1.273985 5.871943 8.223276 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220300 9.175146 1.993039 28 6 0 1.315249 9.632009 0.691710 29 6 0 0.419263 10.535696 0.152283 30 6 0 -0.609690 11.000333 0.959611 31 6 0 -0.701801 10.541732 2.258292 32 1 0 4.029138 12.288311 4.975951 33 1 0 0.044336 12.819376 3.936236 34 1 0 0.998553 7.859049 5.327131 35 1 0 -2.084891 8.972567 4.124031 36 1 0 -2.727243 7.231592 8.980882 37 1 0 -1.123518 6.681900 10.483701 38 1 0 0.467900 5.586071 11.989909 39 1 0 3.106915 4.864990 8.684426 40 1 0 1.491767 5.950205 7.168701 41 1 0 1.938756 8.470444 2.379767 42 1 0 0.529059 10.867708 -0.869136 43 1 0 -1.335764 11.712417 0.596556 44 1 0 -0.907754 10.831023 5.207156 45 1 0 0.197799 9.919830 6.242131 46 1 0 -0.407949 6.452242 3.720832 47 1 0 -2.174154 6.514494 3.626847 48 1 0 -1.195219 7.385573 2.441255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846131 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648627 4.215631 4.783234 0.000000 5 N 5.381560 3.407032 5.619109 3.011401 0.000000 6 N 6.198057 4.673014 5.734186 3.115616 1.348595 7 N 7.487676 4.506740 5.763462 4.814843 2.185673 8 N 2.551168 5.225242 7.393337 2.797032 4.522043 9 N 9.328763 12.570231 13.221985 9.008064 10.429914 10 C 7.361492 5.135410 5.788719 4.236682 2.076638 11 C 6.298666 3.293727 5.633390 4.137119 1.342892 12 C 3.966429 2.905166 5.892343 2.415088 1.442021 13 C 3.993417 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789479 2.437134 3.822977 15 C 3.753229 3.991309 5.464710 2.908126 5.033180 16 C 1.731540 4.205255 7.104998 2.957270 4.300235 17 C 1.712111 6.241055 9.475713 4.993815 5.949965 18 C 2.538531 6.273893 8.763297 4.101135 5.465138 19 C 8.172123 11.460023 12.314826 7.979500 9.425283 20 C 3.975686 7.546525 9.492262 4.775293 6.240477 21 C 4.688786 8.629797 10.860231 6.111178 7.261965 22 C 6.060151 9.845213 11.672950 6.988378 8.196763 23 C 6.749432 10.108642 11.262239 6.771914 8.244764 24 C 6.283864 9.207810 9.951328 5.598026 7.363339 25 C 4.971698 7.898458 8.994519 4.464874 6.312508 26 C 5.203109 2.364142 3.615168 2.348881 2.871526 27 C 6.352070 3.613875 2.343240 2.639157 3.661608 28 C 7.502475 4.066980 1.343608 4.020334 4.603976 29 C 7.739057 3.611814 2.347022 4.929684 4.932178 30 C 6.831214 2.344210 3.602363 4.780324 4.372391 31 C 5.528762 1.356124 4.054720 3.668715 3.338859 32 H 8.279908 6.181693 6.175705 4.913409 3.114795 33 H 6.212999 2.659733 5.877830 4.676274 2.126067 34 H 4.143997 4.754262 5.716676 0.972230 3.444618 35 H 2.843828 2.358539 6.089393 3.348357 4.012909 36 H 2.442867 7.130231 10.549197 6.050944 6.849818 37 H 4.411146 8.645035 11.383989 6.626889 7.504380 38 H 6.753997 10.702882 12.724798 8.014652 9.053502 39 H 7.106640 9.646501 9.796294 5.765406 7.683470 40 H 4.914386 7.286578 7.974255 3.589157 5.780523 41 H 6.502124 4.497759 2.584041 2.246688 3.928512 42 H 8.763003 4.498326 2.586834 5.969253 5.891996 43 H 7.266510 2.557343 4.498979 5.744433 5.025210 44 H 3.697108 2.323006 6.408458 3.345427 2.051627 45 H 3.623271 3.890639 6.706696 2.570729 2.056937 46 H 4.224691 4.805284 5.410887 2.565146 5.211980 47 H 3.539126 4.577213 6.402258 3.902245 5.932044 48 H 4.648294 3.725421 4.679281 3.269543 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846361 6.685961 0.000000 9 N 9.802467 12.009787 7.607109 0.000000 10 C 1.318864 1.356005 6.148269 10.857471 0.000000 11 C 2.201574 1.318223 5.760045 11.721224 2.082555 12 C 2.439448 3.586974 3.289145 9.912064 3.467111 13 C 3.200916 4.418592 2.955133 9.963432 4.225017 14 C 4.644592 5.818652 2.463629 10.008939 5.715815 15 C 5.692937 6.888729 3.133438 10.287306 6.727845 16 C 4.969146 6.462695 1.301349 8.865832 6.186796 17 C 6.457521 8.096009 2.300788 7.744513 7.710937 18 C 5.735015 7.614988 1.376318 6.843999 7.039729 19 C 8.877259 11.092784 6.465358 1.159305 9.986769 20 C 6.213903 8.285735 2.455676 5.377983 7.509304 21 C 7.218185 9.248119 3.729227 4.819467 8.471454 22 C 7.961592 10.073545 4.867497 3.501174 9.170400 23 C 7.824765 10.033343 5.070905 2.586476 9.005066 24 C 6.909052 9.155049 4.228732 3.501992 8.105927 25 C 6.045608 8.245053 2.849339 4.821080 7.314018 26 C 3.629042 4.166223 4.411391 11.314357 4.264314 27 C 4.008836 4.540353 5.169767 11.529900 4.474920 28 C 4.973169 4.961100 6.512332 12.854704 5.132489 29 C 5.561688 5.071173 7.179931 13.913676 5.583654 30 C 5.291002 4.729116 6.659033 13.743789 5.410190 31 C 4.375649 4.264042 5.336791 12.506167 4.771120 32 H 2.094341 2.144582 6.878290 10.883332 1.077380 33 H 3.224491 2.146678 6.089692 12.470978 3.140214 34 H 3.489369 5.407939 1.967713 8.146244 4.735038 35 H 5.065447 5.869301 3.314982 10.914989 6.008302 36 H 7.344597 8.953459 3.340410 7.705256 8.576602 37 H 7.610736 9.502827 4.075152 5.620153 8.844091 38 H 8.829052 10.891536 5.825493 3.482317 10.005570 39 H 7.090328 9.348953 4.862103 3.484377 8.221570 40 H 5.507802 7.693090 2.492085 5.632723 6.770153 41 H 3.959254 4.911742 4.922416 10.755440 4.542890 42 H 6.473360 5.757251 8.248443 14.921779 6.350071 43 H 6.046201 5.200206 7.413641 14.632951 6.069615 44 H 3.282813 3.900792 3.764343 10.636262 4.106706 45 H 2.614785 4.194881 2.694321 8.932765 3.811818 46 H 5.622768 7.071651 2.925266 9.532124 6.709858 47 H 6.653365 7.842080 3.442726 10.484628 7.719391 48 H 5.883865 6.795916 4.133257 11.228477 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437219 1.547804 0.000000 14 C 4.696277 2.529092 1.560366 0.000000 15 C 5.865816 3.896835 2.549846 1.529051 0.000000 16 C 5.366095 2.891952 2.504110 1.499575 2.477744 17 C 7.055174 4.644161 4.772859 3.903954 4.683431 18 C 6.702957 4.263322 4.239471 3.656740 4.326443 19 C 10.730665 8.837593 8.883701 8.882142 9.192062 20 C 7.543882 5.242742 5.251220 4.913004 5.438450 21 C 8.528475 6.307846 6.508926 6.130997 6.726003 22 C 9.482935 7.379760 7.568379 7.321356 7.829956 23 C 9.563758 7.549645 7.587097 7.508787 7.869225 24 C 8.699969 6.689556 6.544509 6.558753 6.808120 25 C 7.654260 5.489346 5.290284 5.200564 5.507927 26 C 3.286701 2.527579 1.516864 2.516092 3.004562 27 C 4.015963 3.635033 2.525562 3.555352 3.568936 28 C 4.597029 4.770493 3.793368 4.696419 4.573080 29 C 4.611668 5.105910 4.334036 5.072249 5.081585 30 C 3.982524 4.384334 3.832070 4.406301 4.702616 31 C 3.267449 3.082450 2.547025 3.133514 3.707965 32 H 3.122628 4.453056 5.120712 6.636833 7.565500 33 H 1.077258 2.824839 3.698141 4.708393 5.895280 34 H 4.697017 2.633759 1.919646 2.483460 3.013881 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920507 5.584625 5.822689 4.937014 5.689049 37 H 8.702529 6.485029 6.814061 6.306312 7.010532 38 H 10.308099 8.251584 8.534830 8.253753 8.806357 39 H 9.004974 7.135413 6.874194 7.026179 7.143474 40 H 7.113563 4.984497 4.556696 4.566851 4.735518 41 H 4.521917 3.892938 2.721754 3.781077 3.655997 42 H 5.435047 6.152904 5.413375 6.115618 6.037968 43 H 4.440110 5.042624 4.676277 5.094728 5.453759 44 H 2.641369 1.086392 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180252 4.173877 2.771178 2.157545 1.088315 47 H 6.752941 4.686626 3.498717 2.163836 1.088399 48 H 5.817127 4.236190 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709557 1.398160 26 C 3.835228 6.192133 5.723864 10.261826 6.736606 27 C 4.828746 7.189103 6.532481 10.539387 7.366121 28 C 6.072043 8.467769 7.876916 11.882617 8.742275 29 C 6.522587 8.911170 8.508719 12.903273 9.519756 30 C 5.828408 8.133711 7.910527 12.685544 9.047988 31 C 4.499302 6.780705 6.560072 11.429116 7.715329 32 H 7.056289 8.494540 7.725644 10.095554 8.029969 33 H 5.475626 7.186643 7.019930 11.443270 8.012788 34 H 2.475534 4.219785 3.209178 7.091237 3.807390 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825103 2.719386 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157446 5.875627 4.619386 2.667693 3.397125 40 H 3.755725 4.031665 2.676578 4.580872 2.144142 41 H 4.849164 7.104830 6.271762 9.807067 6.924394 42 H 7.579834 9.970934 9.580763 13.925785 10.588273 43 H 6.473449 8.682428 8.600893 13.557670 9.809161 44 H 3.045360 4.662996 4.600174 9.537648 5.744818 45 H 2.630127 3.928264 3.453824 7.855819 4.313784 46 H 2.745229 4.783686 4.141567 8.473400 5.015257 47 H 2.699282 4.526987 4.395812 9.380761 5.560398 48 H 3.427759 5.713910 5.375405 10.150897 6.475471 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015886 9.054917 9.002524 7.889271 6.678348 27 C 8.708363 9.621417 9.373724 8.144679 7.051942 28 C 10.085311 11.002968 10.737491 9.490130 8.418093 29 C 10.820797 11.835276 11.697765 10.510042 9.360666 30 C 10.278921 11.387228 11.410093 10.320376 9.088974 31 C 8.922702 10.050320 10.128454 9.088303 7.828901 32 H 8.952227 9.515763 9.234394 8.341146 7.701023 33 H 8.978917 10.029553 10.217109 9.383563 8.255760 34 H 5.152280 6.030243 5.847311 4.707365 3.523082 35 H 6.801947 8.063851 8.378087 7.511905 6.140010 36 H 2.910537 4.235527 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289048 9.090356 8.710387 7.424916 6.429676 42 H 11.895431 12.901273 12.738041 11.530911 10.401180 43 H 10.988961 12.147508 12.255268 11.215588 9.954335 44 H 6.706746 7.877194 8.208320 7.448654 6.200761 45 H 5.307374 6.353985 6.568866 5.799338 4.633411 46 H 6.364375 7.339676 7.212932 6.060922 4.841245 47 H 6.750103 7.894861 8.043441 7.082329 5.781841 48 H 7.781504 8.868935 8.852997 7.736386 6.466824 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146331 5.145788 5.725020 6.274603 6.269657 33 H 3.384863 4.294102 4.722444 4.435546 3.549220 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037525 36 H 7.235104 8.257751 9.529644 9.937896 9.111983 37 H 8.324849 9.154294 10.513506 11.134187 10.470013 38 H 10.034906 10.648239 12.030666 12.830844 12.334623 39 H 8.106709 8.179941 9.477239 10.591405 10.541744 40 H 5.850875 6.104214 7.452399 8.450274 8.274824 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443952 4.433379 5.669101 6.124916 5.452022 46 H 3.360022 3.612572 4.717617 5.485747 5.324488 47 H 3.996334 4.612019 5.523573 5.913414 5.448343 48 H 2.664201 3.039441 3.796028 4.215355 3.950266 31 32 33 34 35 31 C 0.000000 32 H 5.728699 0.000000 33 H 2.925727 4.152311 0.000000 34 H 4.416534 5.378302 5.239272 0.000000 35 H 2.802892 7.007230 4.400774 3.492134 0.000000 36 H 7.762259 9.341229 8.022059 5.255964 5.199290 37 H 9.095796 9.397713 9.049961 5.699042 6.827649 38 H 10.983222 10.334314 10.833364 7.059790 8.936282 39 H 9.382267 8.349190 9.756893 4.967999 8.038921 40 H 7.071491 7.170634 7.728480 2.697837 5.585443 41 H 3.358204 5.068133 4.992458 3.153528 4.414105 42 H 3.376697 6.959433 5.209181 6.904070 5.946093 43 H 2.129267 6.949312 3.779351 6.532674 4.528913 44 H 2.970169 5.152674 2.544653 3.532851 2.452074 45 H 4.131225 4.678896 3.707839 2.392750 3.254893 46 H 4.353080 7.437927 6.386811 2.556863 3.053972 47 H 4.501046 8.581251 6.690960 3.842507 2.509439 48 H 3.199731 7.599699 5.770414 3.655830 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178082 8.845912 10.140901 7.356129 5.430037 42 H 10.993076 12.212245 13.901600 11.573614 9.471826 43 H 9.607858 11.095350 13.061157 11.490792 9.186464 44 H 5.523355 6.715929 8.683760 7.987649 5.781673 45 H 4.825272 5.497362 7.203567 6.322909 4.276775 46 H 5.801262 6.804497 8.360323 6.285771 3.968471 47 H 5.430085 6.938898 8.819480 7.495977 5.128560 48 H 6.718447 8.073490 9.858041 7.989924 5.623959 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477668 7.181805 6.118636 1.767398 0.000000 46 H 3.373221 6.437557 6.188003 4.651095 4.329901 47 H 4.721968 6.817016 6.074863 4.767973 4.905321 48 H 3.317005 5.104615 4.705767 4.427637 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770160424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371688409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000032 -0.000023 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2351 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 0.000004714 0.000001665 2 9 0.000002580 0.000003718 0.000001742 3 9 -0.000002199 -0.000001647 -0.000000813 4 8 -0.000000983 -0.000000902 -0.000000431 5 7 0.000003902 -0.000001293 0.000000436 6 7 0.000003846 -0.000003154 -0.000000593 7 7 0.000006071 -0.000002559 0.000000054 8 7 -0.000001113 0.000000883 0.000000174 9 7 -0.000003202 -0.000006745 -0.000002866 10 6 0.000005376 -0.000003891 -0.000000531 11 6 0.000005658 -0.000000517 0.000000577 12 6 0.000002644 0.000000763 0.000000624 13 6 0.000000500 0.000000556 0.000000401 14 6 -0.000000935 0.000002781 0.000000904 15 6 -0.000003304 0.000002889 0.000000328 16 6 -0.000001115 0.000002811 0.000000729 17 6 -0.000000185 0.000003279 0.000001231 18 6 -0.000001121 0.000001285 0.000000304 19 6 -0.000003313 -0.000005178 -0.000002457 20 6 -0.000001537 -0.000000357 -0.000000430 21 6 -0.000000879 -0.000000303 -0.000000193 22 6 -0.000001417 -0.000001876 -0.000000826 23 6 -0.000002357 -0.000003707 -0.000001700 24 6 -0.000003096 -0.000003765 -0.000001848 25 6 -0.000002556 -0.000002148 -0.000001180 26 6 0.000000038 0.000000910 0.000000213 27 6 -0.000000991 -0.000000427 -0.000000277 28 6 -0.000000606 -0.000000410 -0.000000595 29 6 0.000000014 0.000001175 0.000000566 30 6 0.000001328 0.000002565 0.000001206 31 6 0.000001555 0.000002337 0.000001028 32 1 0.000005586 -0.000005643 -0.000001068 33 1 0.000005880 0.000000693 0.000001138 34 1 -0.000001112 -0.000001012 -0.000000512 35 1 0.000000013 0.000004072 0.000001448 36 1 -0.000000100 0.000003894 0.000001374 37 1 -0.000000076 0.000001028 0.000000354 38 1 -0.000000940 -0.000001811 -0.000000841 39 1 -0.000003915 -0.000005136 -0.000002452 40 1 -0.000003076 -0.000002246 -0.000001272 41 1 -0.000001791 -0.000001764 -0.000000888 42 1 0.000000148 0.000001261 0.000000448 43 1 0.000002276 0.000003793 0.000001698 44 1 0.000003493 0.000001869 0.000001323 45 1 0.000002625 0.000000073 0.000000399 46 1 -0.000004208 0.000001584 -0.000000046 47 1 -0.000004134 0.000004412 0.000000861 48 1 -0.000003436 0.000003146 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006745 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000074 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 8.09D-11 DEPred=-2.82D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.17470966D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39454 0.60546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 -0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 -0.00000 0.00000 2.07452 A74 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 0.00000 2.06285 A76 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 -0.00000 0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 0.00000 2.08350 A81 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 -0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 A85 3.14176 -0.00000 -0.00000 0.00000 -0.00000 3.14176 D1 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D2 3.13316 0.00000 0.00001 -0.00000 0.00001 3.13316 D3 0.00537 -0.00000 -0.00000 0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23636 -0.00000 0.00001 -0.00000 0.00001 1.23637 D6 -0.85904 0.00000 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-3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 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 0.000033 0.000004 NO Predicted change in Energy=-4.150704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102045 6.705067 2 9 0 -1.702564 11.028476 3.033279 3 9 0 2.318826 9.176358 -0.076743 4 8 0 1.178284 8.316395 4.488229 5 7 0 1.080215 11.285393 4.982137 6 7 0 2.363791 11.070267 5.335494 7 7 0 2.163362 13.021387 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574661 4.013483 12.030608 10 6 0 2.969201 12.138474 4.854023 11 6 0 0.981875 12.445087 4.312211 12 6 0 0.046747 10.313274 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259694 7.087765 3.486262 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170225 7.374758 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819461 4.524369 11.314608 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207150 6.275946 10.079601 22 6 0 0.688107 5.664674 10.935348 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179061 5.260903 9.070848 25 6 0 1.273966 5.871903 8.223263 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993048 28 6 0 1.315262 9.632002 0.691716 29 6 0 0.419268 10.535676 0.152277 30 6 0 -0.609692 11.000310 0.959597 31 6 0 -0.701804 10.541720 2.258281 32 1 0 4.029108 12.288359 4.976001 33 1 0 0.044323 12.819366 3.936186 34 1 0 0.998555 7.859065 5.327144 35 1 0 -2.084889 8.972559 4.124025 36 1 0 -2.727220 7.231647 8.980904 37 1 0 -1.123476 6.681959 10.483716 38 1 0 0.467934 5.586102 11.989913 39 1 0 3.106875 4.864901 8.684397 40 1 0 1.491733 5.950145 7.168683 41 1 0 1.938772 8.470457 2.379785 42 1 0 0.529066 10.867681 -0.869144 43 1 0 -1.335771 11.712384 0.596532 44 1 0 -0.907775 10.831032 5.207141 45 1 0 0.197776 9.919853 6.242131 46 1 0 -0.407929 6.452240 3.720855 47 1 0 -2.174133 6.514487 3.626848 48 1 0 -1.195186 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381525 3.407039 5.619115 3.011396 0.000000 6 N 6.198015 4.673027 5.734215 3.115621 1.348595 7 N 7.487642 4.506750 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570249 13.221965 9.008061 10.429952 10 C 7.361452 5.135425 5.788745 4.236681 2.076638 11 C 6.298636 3.293732 5.633378 4.137107 1.342893 12 C 3.966397 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753250 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993804 5.949939 18 C 2.538531 6.273896 8.763290 4.101128 5.465135 19 C 8.172122 11.460040 12.314809 7.979497 9.425318 20 C 3.975686 7.546533 9.492252 4.775287 6.240488 21 C 4.688787 8.629800 10.860215 6.111162 7.261956 22 C 6.060152 9.845221 11.672931 6.988365 8.196765 23 C 6.749431 10.108657 11.262224 6.771910 8.244793 24 C 6.283863 9.207830 9.951318 5.598034 7.363389 25 C 4.971696 7.898475 8.994512 4.464883 6.312552 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780324 4.372400 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279865 6.181710 6.175745 4.913411 3.114795 33 H 6.212976 2.659727 5.877795 4.676256 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549192 6.050932 6.849786 37 H 4.411149 8.645031 11.383970 6.626866 7.504348 38 H 6.754000 10.702887 12.724776 8.014634 9.053493 39 H 7.106638 9.646527 9.796287 5.765422 7.683540 40 H 4.914381 7.286600 7.974255 3.589182 5.780589 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892006 43 H 7.266502 2.557343 4.498979 5.744434 5.025220 44 H 3.697076 2.323005 6.408458 3.345426 2.051628 45 H 3.623230 3.890639 6.706699 2.570729 2.056936 46 H 4.224705 4.805286 5.410893 2.565153 5.211983 47 H 3.539162 4.577204 6.402252 3.902250 5.932043 48 H 4.648316 3.725418 4.679272 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009830 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857506 0.000000 11 C 2.201574 1.318223 5.760059 11.721269 2.082555 12 C 2.439447 3.586973 3.289161 9.912098 3.467110 13 C 3.200924 4.418589 2.955138 9.963438 4.225021 14 C 4.644596 5.818652 2.463627 10.008934 5.715818 15 C 5.692945 6.888727 3.133424 10.287276 6.727851 16 C 4.969139 6.462692 1.301350 8.865830 6.186790 17 C 6.457483 8.095983 2.300788 7.744513 7.710901 18 C 5.735002 7.614984 1.376318 6.843998 7.039718 19 C 8.877286 11.092823 6.465356 1.159306 9.986800 20 C 6.213903 8.285745 2.455675 5.377983 7.509305 21 C 7.218157 9.248108 3.729226 4.819467 8.471429 22 C 7.961577 10.073546 4.867496 3.501174 9.170387 23 C 7.824785 10.033374 5.070904 2.586476 9.005088 24 C 6.909102 9.155103 4.228731 3.501991 8.105980 25 C 6.045653 8.245099 2.849338 4.821079 7.314062 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008860 4.540351 5.169765 11.529891 4.474938 28 C 4.973198 4.961103 6.512329 12.854693 5.132515 29 C 5.561717 5.071183 7.179929 13.913672 5.583684 30 C 5.291028 4.729129 6.659035 13.743794 5.410216 31 C 4.375668 4.264051 5.336795 12.506175 4.771139 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089706 12.471028 3.140215 34 H 3.489377 5.407938 1.967711 8.146242 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344550 8.953425 3.340411 7.705257 8.576556 37 H 7.610681 9.502791 4.075151 5.620154 8.844038 38 H 8.829022 10.891524 5.825491 3.482319 10.005540 39 H 7.090408 9.349031 4.862102 3.484375 8.221653 40 H 5.507878 7.693158 2.492083 5.632723 6.770228 41 H 3.959276 4.911736 4.922411 10.755424 4.542904 42 H 6.473391 5.757263 8.248441 14.921773 6.350103 43 H 6.046225 5.200223 7.413643 14.632960 6.069643 44 H 3.282812 3.900794 3.764362 10.636302 4.106706 45 H 2.614778 4.194881 2.694340 8.932806 3.811813 46 H 5.622781 7.071652 2.925243 9.532080 6.709868 47 H 6.653372 7.842077 3.442716 10.484600 7.719395 48 H 5.883871 6.795910 4.133243 11.228441 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055156 4.644142 4.772850 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730706 8.837624 8.883707 8.882137 9.192035 20 C 7.543898 5.242756 5.251221 4.913001 5.438437 21 C 8.528474 6.307845 6.508919 6.130994 6.725996 22 C 9.482945 7.379768 7.568375 7.321352 7.829943 23 C 9.563793 7.549672 7.587102 7.508783 7.869200 24 C 8.700021 6.689599 6.544523 6.558749 6.808088 25 C 7.654306 5.489386 5.290297 5.200560 5.507897 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568934 28 C 4.597019 4.770496 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698126 4.708385 5.895265 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920482 5.584600 5.822678 4.937015 5.689062 37 H 8.702507 6.485009 6.814046 6.306310 7.010535 38 H 10.308099 8.251583 8.534822 8.253750 8.806348 39 H 9.005045 7.135470 6.874215 7.026174 7.143434 40 H 7.113625 4.984554 4.556720 4.566846 4.735478 41 H 4.521902 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115616 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708589 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427170 2.791508 24 C 5.520973 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261828 6.736605 27 C 4.828744 7.189097 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494498 7.725627 10.095580 8.029964 33 H 5.475625 7.186634 7.019939 11.443316 8.012809 34 H 2.475530 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807053 6.924384 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473447 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662982 4.600182 9.537685 5.744838 45 H 2.630121 3.928236 3.453825 7.855857 4.313802 46 H 2.745225 4.783689 4.141554 8.473359 5.015232 47 H 2.699288 4.527011 4.395815 9.380735 5.560390 48 H 3.427760 5.713920 5.375400 10.150865 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002525 7.889279 6.678356 27 C 8.708351 9.621404 9.373716 8.144678 7.051943 28 C 10.085298 11.002955 10.737482 9.490127 8.418091 29 C 10.820788 11.835268 11.697761 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320384 9.088981 31 C 8.922699 10.050319 10.128460 9.088315 7.828912 32 H 8.952191 9.515740 9.234411 8.341198 7.701067 33 H 8.978927 10.029574 10.217148 9.383614 8.255804 34 H 5.152265 6.030231 5.847308 4.707373 3.523091 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910542 4.235530 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289030 9.090338 8.710374 7.424910 6.429672 42 H 11.895422 12.901264 12.738035 11.530910 10.401180 43 H 10.988960 12.147510 12.255275 11.215599 9.954344 44 H 6.706754 7.877211 8.208353 7.448699 6.200802 45 H 5.307372 6.353995 6.568901 5.799391 4.633462 46 H 6.364357 7.339650 7.212894 6.060876 4.841202 47 H 6.750107 7.894857 8.043419 7.082295 5.781810 48 H 7.781495 8.868919 8.852968 7.736349 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146351 5.145815 5.725058 6.274643 6.269692 33 H 3.384837 4.294071 4.722411 4.435515 3.549195 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037523 36 H 7.235096 8.257744 9.529639 9.937890 9.111977 37 H 8.324835 9.154277 10.513490 11.134174 10.470004 38 H 10.034897 10.648223 12.030650 12.830833 12.334618 39 H 8.106724 8.179946 9.477240 10.591411 10.541757 40 H 5.850891 6.104222 7.452404 8.450280 8.274836 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913403 5.448332 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378308 5.239266 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762252 9.341176 8.022047 5.255950 5.199292 37 H 9.095787 9.397647 9.049954 5.699020 6.827652 38 H 10.983219 10.334272 10.833378 7.059774 8.936285 39 H 9.382284 8.349278 9.756958 4.968015 8.038921 40 H 7.071507 7.170711 7.728534 2.697864 5.585441 41 H 3.358203 5.068157 4.992427 3.153527 4.414105 42 H 3.376697 6.959478 5.209151 6.904070 5.946091 43 H 2.129267 6.949347 3.779333 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532857 2.452073 45 H 4.131225 4.678890 3.707844 2.392758 3.254888 46 H 4.353083 7.437941 6.386799 2.556857 3.053972 47 H 4.501037 8.581259 6.690945 3.842505 2.509435 48 H 3.199726 7.599708 5.770391 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265524 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845891 10.140879 7.356128 5.430043 42 H 10.993071 12.212232 13.901589 11.573617 9.471830 43 H 9.607852 11.095344 13.061156 11.490808 9.186476 44 H 5.523336 6.715920 8.683770 7.987705 5.781725 45 H 4.825239 5.497336 7.203567 6.322978 4.276845 46 H 5.801267 6.804488 8.360302 6.285716 3.968417 47 H 5.430113 6.938916 8.819482 7.495930 5.128513 48 H 6.718461 8.073490 9.858029 7.989879 5.623918 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651098 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316997 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769659362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371187320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000020 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3494 3280. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2021 78. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 0.000004724 0.000001698 2 9 0.000002534 0.000003779 0.000001761 3 9 -0.000002058 -0.000001714 -0.000000939 4 8 -0.000000866 -0.000001062 -0.000000529 5 7 0.000004115 -0.000001060 0.000000286 6 7 0.000003862 -0.000003105 -0.000000535 7 7 0.000006365 -0.000002522 0.000000108 8 7 -0.000001277 0.000001025 0.000000164 9 7 -0.000003396 -0.000006638 -0.000002931 10 6 0.000005253 -0.000003967 -0.000000562 11 6 0.000005436 -0.000000722 0.000000632 12 6 0.000002679 0.000000504 0.000000605 13 6 0.000000264 0.000000669 0.000000299 14 6 -0.000000912 0.000002747 0.000000829 15 6 -0.000003329 0.000002979 0.000000546 16 6 -0.000000742 0.000002618 0.000000838 17 6 -0.000000376 0.000003243 0.000001092 18 6 -0.000001005 0.000001311 0.000000266 19 6 -0.000002911 -0.000005360 -0.000002309 20 6 -0.000001520 -0.000000402 -0.000000349 21 6 -0.000000962 -0.000000290 -0.000000283 22 6 -0.000001445 -0.000001892 -0.000000904 23 6 -0.000002466 -0.000003649 -0.000001729 24 6 -0.000003060 -0.000003757 -0.000001842 25 6 -0.000002594 -0.000002136 -0.000001181 26 6 0.000000305 0.000000844 0.000000376 27 6 -0.000000880 -0.000000530 -0.000000369 28 6 -0.000000929 -0.000000362 -0.000000219 29 6 0.000000200 0.000001181 0.000000442 30 6 0.000001362 0.000002599 0.000001089 31 6 0.000001310 0.000002443 0.000001079 32 1 0.000005579 -0.000005623 -0.000001125 33 1 0.000005803 0.000000841 0.000001216 34 1 -0.000001112 -0.000001002 -0.000000526 35 1 -0.000000050 0.000004103 0.000001447 36 1 -0.000000056 0.000003893 0.000001379 37 1 -0.000000072 0.000001014 0.000000351 38 1 -0.000000952 -0.000001829 -0.000000778 39 1 -0.000003899 -0.000005101 -0.000002440 40 1 -0.000003052 -0.000002216 -0.000001275 41 1 -0.000001804 -0.000001725 -0.000000908 42 1 0.000000133 0.000001267 0.000000471 43 1 0.000002265 0.000003799 0.000001722 44 1 0.000003415 0.000002006 0.000001250 45 1 0.000002599 0.000000014 0.000000435 46 1 -0.000004179 0.000001581 -0.000000100 47 1 -0.000004144 0.000004349 0.000000894 48 1 -0.000003445 0.000003130 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -6.87D-11 DEPred=-4.15D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.81195105D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79258 0.20742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.411412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102037 6.705064 2 9 0 -1.702561 11.028479 3.033283 3 9 0 2.318822 9.176358 -0.076746 4 8 0 1.178283 8.316391 4.488226 5 7 0 1.080219 11.285389 4.982136 6 7 0 2.363796 11.070260 5.335487 7 7 0 2.163366 13.021384 4.213838 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574664 4.013495 12.030614 10 6 0 2.969206 12.138467 4.854016 11 6 0 0.981878 12.445086 4.312216 12 6 0 0.046750 10.313271 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259699 7.087766 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170228 7.374750 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819462 4.524378 11.314612 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207155 6.275939 10.079600 22 6 0 0.688102 5.664670 10.935348 23 6 0 1.889301 5.153241 10.433620 24 6 0 2.179066 5.260916 9.070852 25 6 0 1.273971 5.871912 8.223266 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993046 28 6 0 1.315260 9.632003 0.691715 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609691 11.000314 0.959599 31 6 0 -0.701803 10.541722 2.258283 32 1 0 4.029114 12.288350 4.975990 33 1 0 0.044325 12.819368 3.936196 34 1 0 0.998554 7.859062 5.327142 35 1 0 -2.084889 8.972561 4.124027 36 1 0 -2.727225 7.231636 8.980900 37 1 0 -1.123486 6.681944 10.483713 38 1 0 0.467926 5.586093 11.989912 39 1 0 3.106884 4.864922 8.684403 40 1 0 1.491741 5.950159 7.168687 41 1 0 1.938768 8.470454 2.379782 42 1 0 0.529065 10.867686 -0.869143 43 1 0 -1.335770 11.712390 0.596537 44 1 0 -0.907771 10.831030 5.207144 45 1 0 0.197781 9.919849 6.242131 46 1 0 -0.407935 6.452240 3.720851 47 1 0 -2.174139 6.514490 3.626847 48 1 0 -1.195192 7.385564 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381532 3.407037 5.619113 3.011398 0.000000 6 N 6.198024 4.673024 5.734209 3.115620 1.348595 7 N 7.487649 4.506747 5.763463 4.814836 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522054 9 N 9.328763 12.570245 13.221968 9.008061 10.429944 10 C 7.361460 5.135421 5.788739 4.236682 2.076638 11 C 6.298642 3.293730 5.633381 4.137110 1.342893 12 C 3.966404 2.905167 5.892345 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753245 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241050 9.475709 4.993805 5.949944 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460037 12.314812 7.979497 9.425311 20 C 3.975686 7.546532 9.492254 4.775288 6.240486 21 C 4.688787 8.629800 10.860218 6.111165 7.261960 22 C 6.060152 9.845220 11.672935 6.988368 8.196766 23 C 6.749431 10.108654 11.262226 6.771910 8.244788 24 C 6.283863 9.207826 9.951320 5.598031 7.363378 25 C 4.971696 7.898471 8.994513 4.464880 6.312543 26 C 5.203102 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020335 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932185 30 C 6.831208 2.344210 3.602362 4.780324 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279874 6.181706 6.175737 4.913411 3.114795 33 H 6.212980 2.659727 5.877802 4.676259 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130224 10.549193 6.050934 6.849793 37 H 4.411149 8.645033 11.383974 6.626871 7.504357 38 H 6.753999 10.702887 12.724781 8.014638 9.053496 39 H 7.106638 9.646521 9.796288 5.765418 7.683525 40 H 4.914382 7.286595 7.974254 3.589175 5.780574 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892004 43 H 7.266503 2.557343 4.498979 5.744434 5.025218 44 H 3.697083 2.323005 6.408458 3.345426 2.051628 45 H 3.623239 3.890639 6.706698 2.570729 2.056936 46 H 4.224702 4.805286 5.410893 2.565153 5.211984 47 H 3.539156 4.577205 6.402252 3.902250 5.932043 48 H 4.648312 3.725418 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802492 12.009822 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857500 0.000000 11 C 2.201574 1.318223 5.760056 11.721260 2.082555 12 C 2.439447 3.586973 3.289158 9.912091 3.467110 13 C 3.200923 4.418590 2.955136 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133427 10.287283 6.727850 16 C 4.969141 6.462693 1.301350 8.865831 6.186791 17 C 6.457491 8.095988 2.300788 7.744513 7.710908 18 C 5.735005 7.614986 1.376318 6.843999 7.039721 19 C 8.877282 11.092816 6.465357 1.159306 9.986795 20 C 6.213904 8.285744 2.455675 5.377983 7.509306 21 C 7.218165 9.248111 3.729226 4.819467 8.471436 22 C 7.961582 10.073547 4.867496 3.501174 9.170391 23 C 7.824782 10.033368 5.070904 2.586476 9.005085 24 C 6.909092 9.155092 4.228731 3.501991 8.105969 25 C 6.045643 8.245089 2.849338 4.821079 7.314053 26 C 3.629057 4.166224 4.411392 11.314358 4.264325 27 C 4.008855 4.540352 5.169765 11.529893 4.474935 28 C 4.973191 4.961103 6.512329 12.854695 5.132509 29 C 5.561711 5.071181 7.179929 13.913672 5.583678 30 C 5.291022 4.729126 6.659034 13.743792 5.410210 31 C 4.375664 4.264048 5.336794 12.506173 4.771135 32 H 2.094341 2.144582 6.878295 10.883358 1.077380 33 H 3.224491 2.146679 6.089703 12.471018 3.140215 34 H 3.489376 5.407939 1.967711 8.146242 4.735042 35 H 5.065450 5.869302 3.314983 10.914990 6.008304 36 H 7.344560 8.953432 3.340411 7.705257 8.576566 37 H 7.610695 9.502801 4.075151 5.620154 8.844052 38 H 8.829030 10.891529 5.825492 3.482318 10.005549 39 H 7.090390 9.349014 4.862102 3.484376 8.221635 40 H 5.507861 7.693143 2.492084 5.632723 6.770211 41 H 3.959272 4.911738 4.922412 10.755427 4.542901 42 H 6.473384 5.757260 8.248441 14.921774 6.350096 43 H 6.046219 5.200219 7.413643 14.632958 6.069636 44 H 3.282812 3.900794 3.764358 10.636294 4.106707 45 H 2.614780 4.194881 2.694336 8.932798 3.811814 46 H 5.622779 7.071653 2.925248 9.532089 6.709867 47 H 6.653371 7.842077 3.442720 10.484608 7.719395 48 H 5.883869 6.795911 4.133246 11.228448 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504108 1.499575 2.477745 17 C 7.055160 4.644146 4.772852 3.903954 4.683439 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730698 8.837618 8.883706 8.882138 9.192041 20 C 7.543895 5.242754 5.251221 4.913002 5.438440 21 C 8.528475 6.307846 6.508921 6.130995 6.725997 22 C 9.482944 7.379767 7.568376 7.321353 7.829946 23 C 9.563786 7.549667 7.587101 7.508784 7.869206 24 C 8.700010 6.689590 6.544519 6.558749 6.808095 25 C 7.654296 5.489378 5.290294 5.200561 5.507904 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015953 3.635034 2.525562 3.555352 3.568934 28 C 4.597021 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698129 4.708386 5.895267 34 H 4.697017 2.633765 1.919647 2.483458 3.013876 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920487 5.584605 5.822680 4.937015 5.689059 37 H 8.702513 6.485015 6.814050 6.306311 7.010534 38 H 10.308101 8.251585 8.534824 8.253750 8.806350 39 H 9.005030 7.135457 6.874210 7.026175 7.143443 40 H 7.113611 4.984541 4.556714 4.566847 4.735487 41 H 4.521906 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453754 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539381 7.366115 28 C 6.072041 8.467765 7.876912 11.882609 8.742270 29 C 6.522586 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047988 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494507 7.725632 10.095575 8.029966 33 H 5.475625 7.186635 7.019937 11.443307 8.012805 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807055 6.924386 42 H 7.579832 9.970930 9.580760 13.925780 10.588270 43 H 6.473448 8.682424 8.600892 13.557677 9.809163 44 H 3.045360 4.662985 4.600180 9.537677 5.744834 45 H 2.630123 3.928242 3.453825 7.855850 4.313799 46 H 2.745225 4.783687 4.141556 8.473367 5.015237 47 H 2.699287 4.527007 4.395816 9.380742 5.560394 48 H 3.427759 5.713919 5.375401 10.150871 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889277 6.678353 27 C 8.708353 9.621407 9.373717 8.144677 7.051942 28 C 10.085301 11.002958 10.737483 9.490127 8.418091 29 C 10.820790 11.835269 11.697762 10.510042 9.360667 30 C 10.278918 11.387226 11.410096 10.320382 9.088979 31 C 8.922700 10.050320 10.128459 9.088312 7.828909 32 H 8.952200 9.515747 9.234409 8.341187 7.701058 33 H 8.978926 10.029570 10.217140 9.383603 8.255794 34 H 5.152268 6.030233 5.847308 4.707371 3.523088 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235530 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090341 8.710376 7.424911 6.429672 42 H 11.895424 12.901266 12.738036 11.530909 10.401179 43 H 10.988960 12.147510 12.255273 11.215597 9.954342 44 H 6.706753 7.877208 8.208346 7.448689 6.200793 45 H 5.307373 6.353994 6.568894 5.799380 4.633451 46 H 6.364360 7.339655 7.212902 6.060886 4.841211 47 H 6.750107 7.894859 8.043426 7.082304 5.781819 48 H 7.781497 8.868922 8.852974 7.736357 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146347 5.145809 5.725050 6.274635 6.269684 33 H 3.384842 4.294077 4.722418 4.435522 3.549200 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257746 9.529640 9.937891 9.111978 37 H 8.324839 9.154281 10.513494 11.134177 10.470007 38 H 10.034900 10.648226 12.030653 12.830836 12.334619 39 H 8.106720 8.179944 9.477238 10.591408 10.541753 40 H 5.850887 6.104219 7.452402 8.450278 8.274832 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728718 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007234 4.400768 3.492133 0.000000 36 H 7.762253 9.341187 8.022049 5.255953 5.199291 37 H 9.095790 9.397664 9.049958 5.699025 6.827652 38 H 10.983220 10.334283 10.833376 7.059777 8.936285 39 H 9.382280 8.349259 9.756944 4.968011 8.038921 40 H 7.071503 7.170693 7.728521 2.697857 5.585441 41 H 3.358203 5.068152 4.992434 3.153527 4.414105 42 H 3.376697 6.959468 5.209157 6.904070 5.946091 43 H 2.129267 6.949339 3.779337 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678892 3.707843 2.392757 3.254889 46 H 4.353083 7.437940 6.386801 2.556859 3.053972 47 H 4.501038 8.581258 6.690947 3.842506 2.509436 48 H 3.199726 7.599705 5.770395 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845895 10.140883 7.356127 5.430040 42 H 10.993071 12.212235 13.901591 11.573615 9.471828 43 H 9.607853 11.095346 13.061157 11.490804 9.186473 44 H 5.523340 6.715923 8.683769 7.987693 5.781713 45 H 4.825246 5.497343 7.203568 6.322963 4.276830 46 H 5.801265 6.804489 8.360305 6.285728 3.968429 47 H 5.430109 6.938913 8.819483 7.495942 5.128525 48 H 6.718459 8.073490 9.858031 7.989888 5.623926 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437560 6.188004 4.651097 4.329902 47 H 4.721967 6.817005 6.074851 4.767971 4.905322 48 H 3.316997 5.104607 4.705762 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769816217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371344176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004751 0.000001734 2 9 0.000002476 0.000003796 0.000001793 3 9 -0.000002132 -0.000001675 -0.000000873 4 8 -0.000000845 -0.000001037 -0.000000524 5 7 0.000004217 -0.000001191 0.000000379 6 7 0.000003855 -0.000003005 -0.000000517 7 7 0.000006422 -0.000002511 0.000000096 8 7 -0.000001264 0.000000954 0.000000176 9 7 -0.000003340 -0.000006697 -0.000002895 10 6 0.000005184 -0.000004048 -0.000000516 11 6 0.000005417 -0.000000683 0.000000519 12 6 0.000002698 0.000000548 0.000000602 13 6 0.000000275 0.000000592 0.000000382 14 6 -0.000000916 0.000002732 0.000000797 15 6 -0.000003329 0.000002974 0.000000538 16 6 -0.000000724 0.000002613 0.000000901 17 6 -0.000000412 0.000003291 0.000001114 18 6 -0.000000999 0.000001357 0.000000133 19 6 -0.000003220 -0.000005142 -0.000002568 20 6 -0.000001503 -0.000000412 -0.000000327 21 6 -0.000000959 -0.000000274 -0.000000206 22 6 -0.000001262 -0.000001953 -0.000000951 23 6 -0.000002336 -0.000003729 -0.000001675 24 6 -0.000003117 -0.000003799 -0.000001643 25 6 -0.000002509 -0.000002201 -0.000001176 26 6 0.000000394 0.000000757 0.000000412 27 6 -0.000000787 -0.000000536 -0.000000485 28 6 -0.000000904 -0.000000368 -0.000000239 29 6 0.000000238 0.000001129 0.000000477 30 6 0.000001394 0.000002613 0.000000963 31 6 0.000001206 0.000002533 0.000001063 32 1 0.000005572 -0.000005612 -0.000001113 33 1 0.000005754 0.000000854 0.000001176 34 1 -0.000001135 -0.000000997 -0.000000532 35 1 -0.000000063 0.000004121 0.000001436 36 1 -0.000000055 0.000003895 0.000001384 37 1 -0.000000069 0.000001044 0.000000352 38 1 -0.000000959 -0.000001798 -0.000000799 39 1 -0.000003957 -0.000005104 -0.000002450 40 1 -0.000003075 -0.000002228 -0.000001287 41 1 -0.000001823 -0.000001702 -0.000000891 42 1 0.000000125 0.000001264 0.000000484 43 1 0.000002251 0.000003792 0.000001732 44 1 0.000003375 0.000002017 0.000001247 45 1 0.000002602 0.000000002 0.000000432 46 1 -0.000004170 0.000001581 -0.000000092 47 1 -0.000004142 0.000004360 0.000000897 48 1 -0.000003440 0.000003133 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000057 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.36D-11 DEPred=-2.41D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.56643630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 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D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02897 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.257999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902049 8.102105 6.705091 2 9 0 -1.702584 11.028451 3.033247 3 9 0 2.318860 9.176357 -0.076718 4 8 0 1.178292 8.316430 4.488255 5 7 0 1.080183 11.285421 4.982141 6 7 0 2.363748 11.070321 5.335550 7 7 0 2.163335 13.021410 4.213835 8 7 0 -0.479514 7.325986 6.511639 9 7 0 3.574650 4.013399 12.030564 10 6 0 2.969162 12.138523 4.854073 11 6 0 0.981852 12.445096 4.312181 12 6 0 0.046717 10.313298 5.239717 13 6 0 0.063702 9.133627 4.237826 14 6 0 -1.257049 8.317691 4.394706 15 6 0 -1.259664 7.087755 3.486274 16 6 0 -1.426510 7.894102 5.823194 17 6 0 -2.170201 7.374815 8.071390 18 6 0 -0.876669 7.028140 7.795308 19 6 0 2.819451 4.524304 11.314574 20 6 0 0.069482 6.386038 8.712873 21 6 0 -0.207111 6.275993 10.079610 22 6 0 0.688142 5.664700 10.935347 23 6 0 1.889297 5.153193 10.433594 24 6 0 2.179026 5.260815 9.070815 25 6 0 1.273936 5.871836 8.223240 26 6 0 0.190972 9.630619 2.810353 27 6 0 1.220328 9.175157 1.993063 28 6 0 1.315283 9.631995 0.691726 29 6 0 0.419280 10.535648 0.152269 30 6 0 -0.609694 11.000276 0.959574 31 6 0 -0.701810 10.541701 2.258263 32 1 0 4.029062 12.288426 4.976087 33 1 0 0.044308 12.819351 3.936109 34 1 0 0.998554 7.859091 5.327163 35 1 0 -2.084889 8.972545 4.124015 36 1 0 -2.727188 7.231726 8.980936 37 1 0 -1.123407 6.682059 10.483740 38 1 0 0.467994 5.586164 11.989920 39 1 0 3.106810 4.864760 8.684348 40 1 0 1.491675 5.950043 7.168653 41 1 0 1.938795 8.470479 2.379815 42 1 0 0.529081 10.867642 -0.869156 43 1 0 -1.335782 11.712334 0.596495 44 1 0 -0.907809 10.831046 5.207115 45 1 0 0.197733 9.919887 6.242131 46 1 0 -0.407898 6.452239 3.720887 47 1 0 -2.174101 6.514472 3.626852 48 1 0 -1.195141 7.385544 2.441274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846098 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648600 4.215632 4.783237 0.000000 5 N 5.381472 3.407053 5.619122 3.011388 0.000000 6 N 6.197949 4.673052 5.734263 3.115627 1.348594 7 N 7.487592 4.506773 5.763459 4.814816 2.185674 8 N 2.551168 5.225262 7.393323 2.797031 4.522073 9 N 9.328762 12.570277 13.221930 9.008054 10.430002 10 C 7.361390 5.135453 5.788785 4.236677 2.076638 11 C 6.298594 3.293744 5.633355 4.137085 1.342893 12 C 3.966349 2.905169 5.892347 2.415085 1.442020 13 C 3.993384 2.856770 4.868558 1.404577 2.493483 14 C 2.844361 3.065990 5.789479 2.437137 3.822977 15 C 3.753281 3.991303 5.464706 2.908132 5.033180 16 C 1.731539 4.205255 7.104994 2.957264 4.300224 17 C 1.712111 6.241042 9.475700 4.993786 5.949899 18 C 2.538531 6.273903 8.763278 4.101116 5.465128 19 C 8.172121 11.460067 12.314777 7.979490 9.425363 20 C 3.975686 7.546548 9.492234 4.775277 6.240500 21 C 4.688790 8.629805 10.860186 6.111135 7.261934 22 C 6.060155 9.845232 11.672899 6.988341 8.196760 23 C 6.749431 10.108680 11.262196 6.771902 8.244831 24 C 6.283860 9.207864 9.951301 5.598045 7.363463 25 C 4.971693 7.898505 8.994500 4.464897 6.312620 26 C 5.203088 2.364143 3.615168 2.348882 2.871538 27 C 6.352059 3.613876 2.343239 2.639159 3.661617 28 C 7.502468 4.066981 1.343607 4.020337 4.603993 29 C 7.739047 3.611813 2.347022 4.929686 4.932202 30 C 6.831198 2.344210 3.602362 4.780325 4.372417 31 C 5.528739 1.356125 4.054720 3.668715 3.338881 32 H 8.279798 6.181742 6.175808 4.913413 3.114794 33 H 6.212946 2.659721 5.877736 4.676225 2.126066 34 H 4.143965 4.754266 5.716672 0.972231 3.444625 35 H 2.843831 2.358535 6.089393 3.348358 4.012911 36 H 2.442868 7.130213 10.549184 6.050911 6.849735 37 H 4.411155 8.645023 11.383936 6.626826 7.504288 38 H 6.754003 10.702892 12.724738 8.014602 9.053468 39 H 7.106634 9.646570 9.796275 5.765449 7.683648 40 H 4.914374 7.286639 7.974254 3.589224 5.780694 41 H 6.502114 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892022 43 H 7.266492 2.557343 4.498978 5.744435 5.025239 44 H 3.697032 2.323003 6.408455 3.345425 2.051629 45 H 3.623164 3.890638 6.706704 2.570730 2.056934 46 H 4.224728 4.805287 5.410899 2.565163 5.211986 47 H 3.539216 4.577194 6.402247 3.902256 5.932042 48 H 4.648347 3.725413 4.679263 3.269536 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846377 6.685986 0.000000 9 N 9.802532 12.009884 7.607103 0.000000 10 C 1.318864 1.356005 6.148284 10.857545 0.000000 11 C 2.201574 1.318223 5.760078 11.721329 2.082555 12 C 2.439447 3.586973 3.289185 9.912146 3.467110 13 C 3.200937 4.418584 2.955144 9.963446 4.225028 14 C 4.644603 5.818652 2.463624 10.008925 5.715823 15 C 5.692958 6.888724 3.133404 10.287232 6.727860 16 C 4.969127 6.462686 1.301350 8.865827 6.186779 17 C 6.457420 8.095943 2.300789 7.744513 7.710842 18 C 5.734976 7.614976 1.376318 6.843997 7.039694 19 C 8.877316 11.092871 6.465353 1.159306 9.986832 20 C 6.213894 8.285755 2.455674 5.377981 7.509299 21 C 7.218102 9.248080 3.729223 4.819467 8.471375 22 C 7.961540 10.073535 4.867493 3.501175 9.170351 23 C 7.824805 10.033412 5.070901 2.586475 9.005110 24 C 6.909174 9.155181 4.228729 3.501989 8.106053 25 C 6.045717 8.245166 2.849337 4.821077 7.314126 26 C 3.629094 4.166226 4.411395 11.314359 4.264354 27 C 4.008900 4.540346 5.169761 11.529874 4.474968 28 C 4.973245 4.961106 6.512324 12.854672 5.132556 29 C 5.561766 5.071199 7.179927 13.913662 5.583733 30 C 5.291071 4.729152 6.659037 13.743799 5.410262 31 C 4.375703 4.264067 5.336800 12.506186 4.771174 32 H 2.094341 2.144582 6.878298 10.883391 1.077380 33 H 3.224491 2.146679 6.089729 12.471098 3.140215 34 H 3.489388 5.407934 1.967706 8.146238 4.735045 35 H 5.065457 5.869308 3.314985 10.914990 6.008313 36 H 7.344472 8.953374 3.340411 7.705259 8.576482 37 H 7.610581 9.502723 4.075148 5.620155 8.843939 38 H 8.828958 10.891490 5.825489 3.482319 10.005476 39 H 7.090527 9.349148 4.862100 3.484373 8.221775 40 H 5.507996 7.693263 2.492083 5.632722 6.770342 41 H 3.959310 4.911722 4.922403 10.755396 4.542924 42 H 6.473442 5.757281 8.248437 14.921759 6.350156 43 H 6.046267 5.200254 7.413648 14.632972 6.069691 44 H 3.282809 3.900798 3.764394 10.636362 4.106706 45 H 2.614768 4.194880 2.694368 8.932867 3.811806 46 H 5.622797 7.071650 2.925211 9.532018 6.709879 47 H 6.653382 7.842075 3.442699 10.484554 7.719403 48 H 5.883886 6.795904 4.133224 11.228390 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437202 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865801 3.896834 2.549847 1.529051 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477746 17 C 7.055129 4.644112 4.772835 3.903956 4.683457 18 C 6.702962 4.263327 4.239464 3.656737 4.326431 19 C 10.730761 8.837669 8.883715 8.882129 9.191994 20 C 7.543918 5.242777 5.251222 4.912997 5.438417 21 C 8.528464 6.307838 6.508906 6.130990 6.725987 22 C 9.482952 7.379776 7.568367 7.321347 7.829925 23 C 9.563839 7.549712 7.587108 7.508776 7.869164 24 C 8.700099 6.689666 6.544544 6.558742 6.808039 25 C 7.654374 5.489450 5.290319 5.200555 5.507852 26 C 3.286679 2.527582 1.516864 2.516092 3.004558 27 C 4.015928 3.635036 2.525563 3.555353 3.568934 28 C 4.597000 4.770498 3.793369 4.696418 4.573074 29 C 4.611654 5.105915 4.334037 5.072246 5.081575 30 C 3.982524 4.384340 3.832072 4.406298 4.702605 31 C 3.267447 3.082454 2.547027 3.133511 3.707958 32 H 3.122628 4.453056 5.120729 6.636845 7.565523 33 H 1.077258 2.824836 3.698103 4.708374 5.895242 34 H 4.697011 2.633775 1.919648 2.483452 3.013864 35 H 4.636693 2.754297 2.157624 1.089690 2.154098 36 H 7.920447 5.584564 5.822661 4.937017 5.689082 37 H 8.702463 6.484972 6.814019 6.306306 7.010541 38 H 10.308088 8.251576 8.534806 8.253744 8.806337 39 H 9.005153 7.135560 6.874248 7.026167 7.143372 40 H 7.113724 4.984646 4.556760 4.566840 4.735416 41 H 4.521875 3.892939 2.721754 3.781077 3.655997 42 H 5.435036 6.152909 5.413377 6.115615 6.037957 43 H 4.440123 5.042630 4.676278 5.094724 5.453747 44 H 2.641380 1.086391 2.182793 2.664382 4.134891 45 H 3.273566 1.087388 2.157176 2.845418 4.211855 46 H 6.180241 4.173883 2.771186 2.157545 1.088315 47 H 6.752927 4.686624 3.498717 2.163835 1.088398 48 H 5.817101 4.236182 2.805009 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716151 6.598506 5.684693 0.000000 20 C 3.586432 2.530882 1.466092 4.218676 0.000000 21 C 4.714052 3.015639 2.496411 3.708589 1.398779 22 C 5.964570 4.392820 3.763967 2.446793 2.417117 23 C 6.305787 5.195684 4.257529 1.427170 2.791507 24 C 5.520972 4.937977 3.753349 2.446845 2.417524 25 C 4.140313 3.760862 2.478965 3.709556 1.398160 26 C 3.835225 6.192116 5.723856 10.261829 6.736603 27 C 4.828743 7.189087 6.532467 10.539364 7.366104 28 C 6.072039 8.467756 7.876902 11.882589 8.742257 29 C 6.522583 8.911159 8.508710 12.903261 9.519746 30 C 5.828405 8.133700 7.910525 12.685554 9.047990 31 C 4.499300 6.780691 6.560072 11.429134 7.715336 32 H 7.056269 8.494429 7.725595 10.095601 8.029946 33 H 5.475625 7.186624 7.019953 11.443381 8.012841 34 H 2.475521 4.219752 3.209155 7.091231 3.807373 35 H 2.117477 4.259317 4.326534 9.774637 5.691129 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719397 2.721823 4.570812 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667691 3.397125 40 H 3.755719 4.031656 2.676573 4.580872 2.144141 41 H 4.849159 7.104812 6.271742 9.807027 6.924367 42 H 7.579830 9.970924 9.580754 13.925768 10.588262 43 H 6.473447 8.682418 8.600894 13.557691 9.809170 44 H 3.045364 4.662964 4.600196 9.537742 5.744871 45 H 2.630110 3.928191 3.453824 7.855915 4.313827 46 H 2.745220 4.783695 4.141535 8.473300 5.015197 47 H 2.699295 4.527044 4.395817 9.380694 5.560376 48 H 3.427761 5.713935 5.375392 10.150818 6.475434 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015865 9.054901 9.002526 7.889292 6.678369 27 C 8.708328 9.621381 9.373702 8.144676 7.051944 28 C 10.085276 11.002932 10.737465 9.490121 8.418088 29 C 10.820773 11.835252 11.697753 10.510044 9.360671 30 C 10.278909 11.387221 11.410101 10.320397 9.088994 31 C 8.922693 10.050317 10.128469 9.088334 7.828931 32 H 8.952120 9.515686 9.234421 8.341268 7.701126 33 H 8.978939 10.029600 10.217205 9.383692 8.255873 34 H 5.152240 6.030210 5.847302 4.707385 3.523106 35 H 6.801952 8.063856 8.378090 7.511906 6.140012 36 H 2.910549 4.235536 5.267110 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289000 9.090306 8.710350 7.424900 6.429666 42 H 11.895406 12.901248 12.738025 11.530908 10.401180 43 H 10.988957 12.147511 12.255285 11.215617 9.954361 44 H 6.706764 7.877235 8.208405 7.448772 6.200870 45 H 5.307363 6.354006 6.568951 5.799476 4.633543 46 H 6.364333 7.339616 7.212841 6.060808 4.841138 47 H 6.750112 7.894850 8.043384 7.082238 5.781758 48 H 7.781483 8.868897 8.852928 7.736296 6.466745 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425105 1.382181 0.000000 30 C 2.437706 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146385 5.145858 5.725117 6.274710 6.269750 33 H 3.384797 4.294019 4.722355 4.435465 3.549157 34 H 3.181955 3.591301 4.973006 5.854831 5.615100 35 H 2.708932 3.937825 4.876131 4.948628 4.037522 36 H 7.235084 8.257734 9.529630 9.937883 9.111970 37 H 8.324810 9.154246 10.513461 11.134151 10.469987 38 H 10.034880 10.648193 12.030620 12.830812 12.334608 39 H 8.106746 8.179953 9.477241 10.591419 10.541778 40 H 5.850918 6.104238 7.452413 8.450292 8.274857 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400836 3.862819 3.371206 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234491 4.261352 45 H 3.443955 4.433385 5.669109 6.124922 5.452026 46 H 3.360032 3.612586 4.717628 5.485753 5.324492 47 H 3.996325 4.612013 5.523560 5.913392 5.448319 48 H 2.664187 3.039425 3.796010 4.215336 3.950250 31 32 33 34 35 31 C 0.000000 32 H 5.728766 0.000000 33 H 2.925671 4.152312 0.000000 34 H 4.416535 5.378312 5.239255 0.000000 35 H 2.802889 7.007245 4.400762 3.492128 0.000000 36 H 7.762242 9.341089 8.022033 5.255929 5.199295 37 H 9.095770 9.397528 9.049938 5.698982 6.827655 38 H 10.983211 10.334185 10.833391 7.059746 8.936288 39 H 9.382313 8.349405 9.757059 4.968043 8.038921 40 H 7.071536 7.170828 7.728622 2.697909 5.585440 41 H 3.358203 5.068191 4.992376 3.153524 4.414106 42 H 3.376697 6.959551 5.209102 6.904068 5.946090 43 H 2.129267 6.949407 3.779307 6.532674 4.528908 44 H 2.970166 5.152672 2.544669 3.532867 2.452070 45 H 4.131227 4.678881 3.707852 2.392772 3.254879 46 H 4.353085 7.437958 6.386777 2.556846 3.053973 47 H 4.501027 8.581271 6.690925 3.842499 2.509432 48 H 3.199718 7.599726 5.770357 3.655804 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265539 0.000000 38 H 4.687328 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767167 4.285360 4.942160 2.466542 0.000000 41 H 8.178062 8.845854 10.140840 7.356127 5.430053 42 H 10.993065 12.212210 13.901567 11.573621 9.471839 43 H 9.607846 11.095332 13.061153 11.490834 9.186500 44 H 5.523311 6.715902 8.683781 7.987796 5.781811 45 H 4.825186 5.497289 7.203559 6.323089 4.276960 46 H 5.801277 6.804480 8.360274 6.285635 3.968333 47 H 5.430154 6.938945 8.819486 7.495854 5.128435 48 H 6.718482 8.073493 9.858013 7.989812 5.623856 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655003 6.243962 4.713561 0.000000 45 H 4.477674 7.181813 6.118640 1.767397 0.000000 46 H 3.373238 6.437562 6.188004 4.651101 4.329901 47 H 4.721968 6.816991 6.074835 4.767970 4.905317 48 H 3.316990 5.104596 4.705753 4.427632 4.775930 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768917071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370445013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000026 0.000025 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3465 3385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1270 224. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000004738 0.000001630 2 9 0.000002720 0.000003737 0.000001619 3 9 -0.000001663 -0.000001898 -0.000001255 4 8 -0.000000779 -0.000001328 -0.000000622 5 7 0.000003794 -0.000000415 -0.000000237 6 7 0.000004016 -0.000003291 -0.000000200 7 7 0.000006270 -0.000002586 0.000000105 8 7 -0.000001620 0.000001194 0.000000161 9 7 -0.000003540 -0.000006599 -0.000002931 10 6 0.000005412 -0.000003812 -0.000000700 11 6 0.000005314 -0.000000990 0.000000811 12 6 0.000002508 0.000000060 0.000000594 13 6 0.000000022 0.000001220 0.000000001 14 6 -0.000000901 0.000002663 0.000000779 15 6 -0.000003331 0.000003039 0.000000741 16 6 -0.000000414 0.000002522 0.000000722 17 6 -0.000000272 0.000003115 0.000000947 18 6 -0.000000965 0.000001236 0.000000632 19 6 -0.000002359 -0.000005600 -0.000002088 20 6 -0.000001554 -0.000000369 -0.000000482 21 6 -0.000000897 -0.000000337 -0.000000405 22 6 -0.000001543 -0.000001874 -0.000000928 23 6 -0.000002864 -0.000003479 -0.000001599 24 6 -0.000003000 -0.000003733 -0.000002057 25 6 -0.000002828 -0.000002039 -0.000001178 26 6 0.000000092 0.000001196 0.000000379 27 6 -0.000001068 -0.000000559 -0.000000052 28 6 -0.000001377 -0.000000168 0.000000047 29 6 0.000000244 0.000001305 0.000000280 30 6 0.000001359 0.000002465 0.000001452 31 6 0.000001500 0.000002184 0.000001155 32 1 0.000005623 -0.000005605 -0.000001166 33 1 0.000006019 0.000000856 0.000001417 34 1 -0.000001022 -0.000001021 -0.000000529 35 1 -0.000000066 0.000004066 0.000001508 36 1 -0.000000005 0.000003899 0.000001376 37 1 -0.000000104 0.000001025 0.000000367 38 1 -0.000000932 -0.000001838 -0.000000804 39 1 -0.000003813 -0.000005112 -0.000002446 40 1 -0.000003003 -0.000002208 -0.000001270 41 1 -0.000001692 -0.000001776 -0.000000926 42 1 0.000000134 0.000001257 0.000000488 43 1 0.000002256 0.000003812 0.000001699 44 1 0.000003588 0.000002076 0.000001194 45 1 0.000002592 0.000000020 0.000000428 46 1 -0.000004202 0.000001598 -0.000000180 47 1 -0.000004149 0.000004267 0.000000920 48 1 -0.000003463 0.000003088 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006599 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000117 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 5.23D-11 DEPred=-3.26D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.08369716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35926 0.64074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58391 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R45 2.61247 0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91679 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A60 2.09006 -0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 0.00000 0.00000 2.09292 A62 2.10020 0.00000 -0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 0.00000 -0.00000 2.10354 A72 2.06873 0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.949138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102060 6.705073 2 9 0 -1.702570 11.028469 3.033270 3 9 0 2.318837 9.176361 -0.076736 4 8 0 1.178286 8.316404 4.488235 5 7 0 1.080206 11.285399 4.982138 6 7 0 2.363779 11.070280 5.335510 7 7 0 2.163355 13.021393 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574659 4.013463 12.030597 10 6 0 2.969190 12.138486 4.854038 11 6 0 0.981869 12.445089 4.312205 12 6 0 0.046738 10.313279 5.239721 13 6 0 0.063703 9.133616 4.237821 14 6 0 -1.257054 8.317691 4.394703 15 6 0 -1.259686 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170219 7.374772 8.071372 18 6 0 -0.876677 7.028124 7.795301 19 6 0 2.819459 4.524354 11.314599 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207137 6.275964 10.079604 22 6 0 0.688119 5.664687 10.935349 23 6 0 1.889300 5.153225 10.433611 24 6 0 2.179050 5.260876 9.070838 25 6 0 1.273956 5.871880 8.223256 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175153 1.993052 28 6 0 1.315269 9.632003 0.691719 29 6 0 0.419273 10.535671 0.152275 30 6 0 -0.609692 11.000302 0.959591 31 6 0 -0.701806 10.541715 2.258276 32 1 0 4.029095 12.288375 4.976026 33 1 0 0.044319 12.819362 3.936168 34 1 0 0.998554 7.859071 5.327148 35 1 0 -2.084890 8.972554 4.124022 36 1 0 -2.727211 7.231667 8.980912 37 1 0 -1.123453 6.681995 10.483723 38 1 0 0.467955 5.586129 11.989916 39 1 0 3.106854 4.864856 8.684382 40 1 0 1.491713 5.950109 7.168673 41 1 0 1.938778 8.470464 2.379793 42 1 0 0.529072 10.867674 -0.869146 43 1 0 -1.335774 11.712372 0.596522 44 1 0 -0.907785 10.831035 5.207133 45 1 0 0.197763 9.919860 6.242131 46 1 0 -0.407919 6.452240 3.720861 47 1 0 -2.174123 6.514480 3.626850 48 1 0 -1.195176 7.385556 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648612 4.215632 4.783235 0.000000 5 N 5.381510 3.407044 5.619115 3.011394 0.000000 6 N 6.197997 4.673035 5.734227 3.115622 1.348595 7 N 7.487628 4.506758 5.763460 4.814828 2.185673 8 N 2.551168 5.225253 7.393330 2.797032 4.522060 9 N 9.328762 12.570257 13.221956 9.008059 10.429963 10 C 7.361435 5.135433 5.788754 4.236680 2.076638 11 C 6.298625 3.293736 5.633371 4.137101 1.342893 12 C 3.966384 2.905168 5.892345 2.415087 1.442020 13 C 3.993399 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789480 2.437135 3.822977 15 C 3.753258 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205255 7.104996 2.957267 4.300228 17 C 1.712111 6.241047 9.475706 4.993799 5.949927 18 C 2.538531 6.273898 8.763287 4.101125 5.465132 19 C 8.172122 11.460047 12.314800 7.979495 9.425328 20 C 3.975686 7.546537 9.492247 4.775285 6.240490 21 C 4.688788 8.629800 10.860206 6.111154 7.261945 22 C 6.060153 9.845222 11.672922 6.988358 8.196759 23 C 6.749431 10.108663 11.262216 6.771908 8.244801 24 C 6.283862 9.207841 9.951315 5.598038 7.363410 25 C 4.971695 7.898485 8.994511 4.464888 6.312573 26 C 5.203097 2.364143 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343239 2.639158 3.661613 28 C 7.502471 4.066980 1.343607 4.020336 4.603985 29 C 7.739051 3.611813 2.347022 4.929685 4.932191 30 C 6.831205 2.344210 3.602362 4.780325 4.372405 31 C 5.528749 1.356124 4.054720 3.668715 3.338871 32 H 8.279846 6.181719 6.175760 4.913411 3.114795 33 H 6.212968 2.659727 5.877779 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130220 10.549190 6.050926 6.849771 37 H 4.411151 8.645026 11.383959 6.626853 7.504324 38 H 6.754001 10.702885 12.724764 8.014624 9.053479 39 H 7.106637 9.646541 9.796287 5.765432 7.683573 40 H 4.914379 7.286614 7.974258 3.589197 5.780623 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.892010 43 H 7.266499 2.557343 4.498978 5.744434 5.025225 44 H 3.697065 2.323004 6.408456 3.345426 2.051628 45 H 3.623211 3.890638 6.706700 2.570729 2.056936 46 H 4.224713 4.805286 5.410894 2.565154 5.211983 47 H 3.539176 4.577204 6.402253 3.902251 5.932043 48 H 4.648323 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685975 0.000000 9 N 9.802504 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857513 0.000000 11 C 2.201574 1.318223 5.760063 11.721282 2.082555 12 C 2.439447 3.586973 3.289167 9.912110 3.467110 13 C 3.200928 4.418588 2.955139 9.963440 4.225023 14 C 4.644598 5.818652 2.463627 10.008931 5.715819 15 C 5.692949 6.888726 3.133419 10.287265 6.727853 16 C 4.969135 6.462690 1.301350 8.865829 6.186786 17 C 6.457465 8.095971 2.300788 7.744513 7.710884 18 C 5.734993 7.614981 1.376318 6.843998 7.039710 19 C 8.877291 11.092833 6.465355 1.159306 9.986805 20 C 6.213898 8.285746 2.455675 5.377982 7.509302 21 C 7.218137 9.248094 3.729225 4.819467 8.471408 22 C 7.961562 10.073537 4.867494 3.501174 9.170370 23 C 7.824788 10.033381 5.070903 2.586476 9.005091 24 C 6.909123 9.155125 4.228731 3.501991 8.106001 25 C 6.045672 8.245119 2.849338 4.821078 7.314082 26 C 3.629070 4.166224 4.411393 11.314359 4.264335 27 C 4.008870 4.540349 5.169764 11.529887 4.474945 28 C 4.973210 4.961103 6.512328 12.854688 5.132525 29 C 5.561730 5.071186 7.179929 13.913669 5.583696 30 C 5.291039 4.729135 6.659036 13.743795 5.410229 31 C 4.375678 4.264056 5.336796 12.506178 4.771149 32 H 2.094341 2.144582 6.878295 10.883367 1.077380 33 H 3.224491 2.146679 6.089712 12.471045 3.140215 34 H 3.489380 5.407937 1.967710 8.146241 4.735042 35 H 5.065453 5.869305 3.314984 10.914990 6.008308 36 H 7.344528 8.953410 3.340411 7.705257 8.576535 37 H 7.610646 9.502764 4.075149 5.620154 8.844002 38 H 8.828997 10.891506 5.825490 3.482318 10.005514 39 H 7.090444 9.349066 4.862102 3.484375 8.221689 40 H 5.507916 7.693192 2.492084 5.632723 6.770264 41 H 3.959284 4.911731 4.922409 10.755417 4.542908 42 H 6.473404 5.757267 8.248440 14.921769 6.350116 43 H 6.046237 5.200232 7.413645 14.632963 6.069656 44 H 3.282811 3.900795 3.764371 10.636317 4.106706 45 H 2.614776 4.194881 2.694347 8.932821 3.811812 46 H 5.622783 7.071650 2.925236 9.532066 6.709869 47 H 6.653374 7.842078 3.442710 10.484586 7.719397 48 H 5.883877 6.795911 4.133239 11.228429 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504107 1.499575 2.477745 17 C 7.055148 4.644133 4.772846 3.903955 4.683445 18 C 6.702959 4.263324 4.239467 3.656739 4.326436 19 C 10.730718 8.837635 8.883709 8.882135 9.192024 20 C 7.543902 5.242761 5.251221 4.913000 5.438432 21 C 8.528466 6.307839 6.508914 6.130993 6.725994 22 C 9.482941 7.379767 7.568371 7.321350 7.829939 23 C 9.563803 7.549682 7.587103 7.508781 7.869191 24 C 8.700043 6.689619 6.544530 6.558747 6.808074 25 C 7.654326 5.489406 5.290305 5.200559 5.507885 26 C 3.286689 2.527580 1.516864 2.516092 3.004560 27 C 4.015944 3.635034 2.525563 3.555352 3.568935 28 C 4.597013 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406300 4.702611 31 C 3.267448 3.082452 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077258 2.824838 3.698120 4.708383 5.895260 34 H 4.697014 2.633768 1.919647 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920472 5.584590 5.822673 4.937015 5.689067 37 H 8.702487 6.484993 6.814036 6.306308 7.010538 38 H 10.308089 8.251577 8.534815 8.253748 8.806346 39 H 9.005078 7.135497 6.874226 7.026173 7.143417 40 H 7.113657 4.984583 4.556734 4.566845 4.735460 41 H 4.521894 3.892938 2.721754 3.781077 3.655998 42 H 5.435040 6.152906 5.413376 6.115617 6.037963 43 H 4.440117 5.042627 4.676277 5.094726 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498717 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261828 6.736604 27 C 4.828744 7.189094 6.532474 10.539376 7.366112 28 C 6.072041 8.467762 7.876909 11.882603 8.742266 29 C 6.522585 8.911164 8.508714 12.903267 9.519751 30 C 5.828406 8.133704 7.910526 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715333 32 H 7.056278 8.494478 7.725617 10.095582 8.029957 33 H 5.475625 7.186630 7.019942 11.443331 8.012816 34 H 2.475527 4.219767 3.209166 7.091234 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104820 6.271751 9.807046 6.924380 42 H 7.579832 9.970928 9.580758 13.925776 10.588267 43 H 6.473448 8.682422 8.600893 13.557682 9.809166 44 H 3.045362 4.662977 4.600186 9.537699 5.744846 45 H 2.630117 3.928223 3.453823 7.855871 4.313807 46 H 2.745224 4.783692 4.141550 8.473345 5.015225 47 H 2.699288 4.527018 4.395814 9.380722 5.560385 48 H 3.427760 5.713924 5.375398 10.150854 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054907 9.002525 7.889284 6.678361 27 C 8.708343 9.621397 9.373712 8.144679 7.051945 28 C 10.085291 11.002948 10.737477 9.490127 8.418092 29 C 10.820783 11.835262 11.697759 10.510045 9.360670 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088322 7.828919 32 H 8.952165 9.515719 9.234410 8.341218 7.701085 33 H 8.978925 10.029576 10.217161 9.383637 8.255825 34 H 5.152257 6.030224 5.847307 4.707378 3.523097 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090328 8.710368 7.424909 6.429672 42 H 11.895417 12.901259 12.738033 11.530911 10.401182 43 H 10.988957 12.147508 12.255277 11.215606 9.954350 44 H 6.706754 7.877214 8.208366 7.448720 6.200823 45 H 5.307365 6.353994 6.568913 5.799416 4.633486 46 H 6.364353 7.339644 7.212882 6.060859 4.841186 47 H 6.750108 7.894854 8.043408 7.082277 5.781793 48 H 7.781493 8.868914 8.852959 7.736336 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145826 5.725072 6.274660 6.269707 33 H 3.384827 4.294057 4.722396 4.435502 3.549186 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948630 4.037524 36 H 7.235092 8.257742 9.529637 9.937888 9.111975 37 H 8.324826 9.154266 10.513480 11.134165 10.469997 38 H 10.034890 10.648213 12.030640 12.830825 12.334613 39 H 8.106732 8.179950 9.477243 10.591415 10.541765 40 H 5.850902 6.104230 7.452410 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443954 4.433382 5.669105 6.124919 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728736 0.000000 33 H 2.925697 4.152312 0.000000 34 H 4.416534 5.378308 5.239263 0.000000 35 H 2.802890 7.007239 4.400768 3.492131 0.000000 36 H 7.762249 9.341151 8.022042 5.255945 5.199293 37 H 9.095779 9.397606 9.049942 5.699008 6.827651 38 H 10.983214 10.334239 10.833374 7.059765 8.936285 39 H 9.382295 8.349316 9.756989 4.968025 8.038922 40 H 7.071518 7.170749 7.728563 2.697880 5.585442 41 H 3.358203 5.068164 4.992413 3.153526 4.414106 42 H 3.376697 6.959496 5.209138 6.904069 5.946092 43 H 2.129267 6.949363 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532860 2.452072 45 H 4.131226 4.678888 3.707846 2.392762 3.254885 46 H 4.353082 7.437944 6.386793 2.556853 3.053973 47 H 4.501037 8.581262 6.690942 3.842502 2.509436 48 H 3.199725 7.599715 5.770384 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845879 10.140867 7.356130 5.430049 42 H 10.993070 12.212223 13.901581 11.573620 9.471836 43 H 9.607851 11.095337 13.061153 11.490817 9.186486 44 H 5.523329 6.715910 8.683769 7.987733 5.781753 45 H 4.825223 5.497317 7.203559 6.323011 4.276882 46 H 5.801272 6.804490 8.360298 6.285695 3.968394 47 H 5.430123 6.938925 8.819483 7.495906 5.128487 48 H 6.718466 8.073492 9.858026 7.989862 5.623902 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767398 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316998 5.104606 4.705760 4.427634 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769537007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371064969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000021 -0.000016 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2905 2704. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000004729 0.000001667 2 9 0.000002581 0.000003753 0.000001726 3 9 -0.000002016 -0.000001733 -0.000000966 4 8 -0.000000872 -0.000001107 -0.000000534 5 7 0.000003937 -0.000000998 0.000000184 6 7 0.000003896 -0.000003132 -0.000000427 7 7 0.000006313 -0.000002544 0.000000073 8 7 -0.000001340 0.000001018 0.000000125 9 7 -0.000003399 -0.000006660 -0.000002933 10 6 0.000005333 -0.000003902 -0.000000597 11 6 0.000005442 -0.000000751 0.000000679 12 6 0.000002585 0.000000469 0.000000602 13 6 0.000000268 0.000000843 0.000000287 14 6 -0.000000920 0.000002707 0.000000830 15 6 -0.000003302 0.000002951 0.000000520 16 6 -0.000000741 0.000002666 0.000000794 17 6 -0.000000296 0.000003231 0.000001098 18 6 -0.000001046 0.000001298 0.000000380 19 6 -0.000002816 -0.000005400 -0.000002240 20 6 -0.000001509 -0.000000387 -0.000000424 21 6 -0.000000915 -0.000000307 -0.000000262 22 6 -0.000001460 -0.000001876 -0.000000883 23 6 -0.000002590 -0.000003592 -0.000001720 24 6 -0.000003067 -0.000003755 -0.000001916 25 6 -0.000002633 -0.000002128 -0.000001169 26 6 0.000000203 0.000000922 0.000000329 27 6 -0.000000965 -0.000000493 -0.000000279 28 6 -0.000000954 -0.000000322 -0.000000254 29 6 0.000000190 0.000001180 0.000000430 30 6 0.000001355 0.000002563 0.000001179 31 6 0.000001437 0.000002330 0.000001134 32 1 0.000005587 -0.000005625 -0.000001117 33 1 0.000005874 0.000000803 0.000001230 34 1 -0.000001081 -0.000000999 -0.000000531 35 1 -0.000000039 0.000004088 0.000001466 36 1 -0.000000060 0.000003895 0.000001377 37 1 -0.000000084 0.000001031 0.000000357 38 1 -0.000000938 -0.000001821 -0.000000805 39 1 -0.000003885 -0.000005124 -0.000002442 40 1 -0.000003050 -0.000002228 -0.000001273 41 1 -0.000001773 -0.000001742 -0.000000909 42 1 0.000000133 0.000001263 0.000000474 43 1 0.000002251 0.000003809 0.000001703 44 1 0.000003521 0.000001972 0.000001260 45 1 0.000002605 0.000000040 0.000000404 46 1 -0.000004209 0.000001598 -0.000000109 47 1 -0.000004147 0.000004345 0.000000892 48 1 -0.000003450 0.000003122 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006660 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000024 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -5.55D-11 DEPred=-5.95D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.23057707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89830 0.10170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.796356D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102064 6.705074 2 9 0 -1.702572 11.028467 3.033268 3 9 0 2.318839 9.176362 -0.076735 4 8 0 1.178287 8.316407 4.488236 5 7 0 1.080203 11.285402 4.982139 6 7 0 2.363776 11.070285 5.335515 7 7 0 2.163352 13.021394 4.213837 8 7 0 -0.479514 7.325990 6.511639 9 7 0 3.574656 4.013455 12.030595 10 6 0 2.969187 12.138490 4.854041 11 6 0 0.981867 12.445090 4.312202 12 6 0 0.046736 10.313281 5.239720 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259683 7.087760 3.486265 16 6 0 -1.426512 7.894094 5.823189 17 6 0 -2.170217 7.374776 8.071374 18 6 0 -0.876676 7.028126 7.795302 19 6 0 2.819457 4.524348 11.314598 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207134 6.275969 10.079605 22 6 0 0.688121 5.664690 10.935349 23 6 0 1.889299 5.153221 10.433610 24 6 0 2.179046 5.260868 9.070836 25 6 0 1.273954 5.871874 8.223254 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220317 9.175154 1.993053 28 6 0 1.315270 9.632003 0.691719 29 6 0 0.419272 10.535669 0.152275 30 6 0 -0.609693 11.000300 0.959589 31 6 0 -0.701807 10.541713 2.258275 32 1 0 4.029092 12.288381 4.976031 33 1 0 0.044318 12.819361 3.936162 34 1 0 0.998556 7.859074 5.327149 35 1 0 -2.084889 8.972552 4.124021 36 1 0 -2.727209 7.231672 8.980913 37 1 0 -1.123447 6.682004 10.483725 38 1 0 0.467959 5.586135 11.989917 39 1 0 3.106848 4.864843 8.684379 40 1 0 1.491709 5.950099 7.168671 41 1 0 1.938780 8.470467 2.379795 42 1 0 0.529072 10.867671 -0.869147 43 1 0 -1.335776 11.712368 0.596520 44 1 0 -0.907787 10.831036 5.207132 45 1 0 0.197760 9.919863 6.242131 46 1 0 -0.407915 6.452240 3.720863 47 1 0 -2.174119 6.514478 3.626851 48 1 0 -1.195173 7.385554 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846109 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381506 3.407044 5.619116 3.011394 0.000000 6 N 6.197992 4.673036 5.734231 3.115623 1.348595 7 N 7.487625 4.506759 5.763459 4.814827 2.185673 8 N 2.551168 5.225253 7.393330 2.797032 4.522061 9 N 9.328763 12.570259 13.221956 9.008061 10.429969 10 C 7.361430 5.135435 5.788757 4.236680 2.076638 11 C 6.298622 3.293737 5.633369 4.137099 1.342893 12 C 3.966380 2.905168 5.892345 2.415087 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753260 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300228 17 C 1.712111 6.241046 9.475706 4.993798 5.949924 18 C 2.538531 6.273898 8.763287 4.101125 5.465132 19 C 8.172122 11.460049 12.314800 7.979496 9.425333 20 C 3.975685 7.546538 9.492247 4.775285 6.240491 21 C 4.688788 8.629799 10.860205 6.111152 7.261943 22 C 6.060153 9.845222 11.672920 6.988357 8.196759 23 C 6.749431 10.108665 11.262216 6.771909 8.244805 24 C 6.283862 9.207844 9.951316 5.598041 7.363417 25 C 4.971695 7.898488 8.994512 4.464891 6.312579 26 C 5.203096 2.364142 3.615168 2.348882 2.871533 27 C 6.352063 3.613875 2.343239 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020335 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932192 30 C 6.831203 2.344210 3.602362 4.780324 4.372406 31 C 5.528747 1.356124 4.054720 3.668715 3.338872 32 H 8.279842 6.181722 6.175765 4.913412 3.114795 33 H 6.212965 2.659726 5.877774 4.676245 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358536 6.089393 3.348358 4.012911 36 H 2.442867 7.130219 10.549190 6.050925 6.849768 37 H 4.411151 8.645023 11.383956 6.626850 7.504319 38 H 6.754001 10.702885 12.724762 8.014622 9.053477 39 H 7.106636 9.646545 9.796288 5.765436 7.683583 40 H 4.914379 7.286618 7.974260 3.589203 5.780633 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586834 5.969254 5.892011 43 H 7.266498 2.557342 4.498978 5.744434 5.025227 44 H 3.697061 2.323004 6.408456 3.345426 2.051628 45 H 3.623207 3.890638 6.706700 2.570730 2.056935 46 H 4.224715 4.805285 5.410894 2.565154 5.211983 47 H 3.539179 4.577203 6.402253 3.902251 5.932043 48 H 4.648325 3.725417 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685976 0.000000 9 N 9.802509 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857519 0.000000 11 C 2.201574 1.318223 5.760064 11.721289 2.082555 12 C 2.439447 3.586973 3.289168 9.912114 3.467110 13 C 3.200929 4.418587 2.955140 9.963442 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692950 6.888726 3.133417 10.287262 6.727854 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457461 8.095969 2.300788 7.744513 7.710880 18 C 5.734992 7.614981 1.376318 6.843998 7.039709 19 C 8.877295 11.092839 6.465355 1.159306 9.986810 20 C 6.213898 8.285747 2.455675 5.377982 7.509302 21 C 7.218133 9.248092 3.729224 4.819468 8.471404 22 C 7.961559 10.073536 4.867494 3.501175 9.170368 23 C 7.824791 10.033386 5.070903 2.586476 9.005094 24 C 6.909130 9.155133 4.228731 3.501991 8.106008 25 C 6.045678 8.245126 2.849338 4.821079 7.314088 26 C 3.629073 4.166224 4.411394 11.314361 4.264337 27 C 4.008873 4.540348 5.169764 11.529888 4.474947 28 C 4.973214 4.961102 6.512328 12.854688 5.132528 29 C 5.561734 5.071187 7.179929 13.913670 5.583700 30 C 5.291043 4.729137 6.659036 13.743797 5.410232 31 C 4.375681 4.264057 5.336797 12.506180 4.771152 32 H 2.094341 2.144582 6.878296 10.883372 1.077380 33 H 3.224491 2.146679 6.089714 12.471051 3.140215 34 H 3.489380 5.407936 1.967711 8.146242 4.735042 35 H 5.065453 5.869306 3.314984 10.914990 6.008309 36 H 7.344522 8.953407 3.340411 7.705257 8.576530 37 H 7.610637 9.502758 4.075148 5.620155 8.843994 38 H 8.828992 10.891504 5.825490 3.482319 10.005510 39 H 7.090456 9.349078 4.862102 3.484375 8.221702 40 H 5.507927 7.693202 2.492084 5.632723 6.770276 41 H 3.959287 4.911729 4.922410 10.755417 4.542909 42 H 6.473409 5.757268 8.248440 14.921770 6.350120 43 H 6.046240 5.200234 7.413645 14.632965 6.069659 44 H 3.282811 3.900795 3.764373 10.636322 4.106706 45 H 2.614775 4.194881 2.694349 8.932827 3.811811 46 H 5.622785 7.071650 2.925234 9.532062 6.709869 47 H 6.653375 7.842077 3.442708 10.484582 7.719398 48 H 5.883879 6.795911 4.133238 11.228426 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055146 4.644131 4.772845 3.903955 4.683446 18 C 6.702959 4.263324 4.239467 3.656738 4.326436 19 C 10.730724 8.837639 8.883711 8.882135 9.192021 20 C 7.543904 5.242762 5.251222 4.913000 5.438430 21 C 8.528465 6.307838 6.508913 6.130992 6.725994 22 C 9.482942 7.379767 7.568371 7.321350 7.829937 23 C 9.563807 7.549685 7.587105 7.508781 7.869188 24 C 8.700051 6.689625 6.544532 6.558747 6.808071 25 C 7.654332 5.489411 5.290308 5.200559 5.507881 26 C 3.286688 2.527580 1.516864 2.516092 3.004560 27 C 4.015942 3.635034 2.525562 3.555352 3.568935 28 C 4.597011 4.770496 3.793368 4.696419 4.573077 29 C 4.611659 5.105913 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120722 6.636840 7.565514 33 H 1.077257 2.824837 3.698118 4.708382 5.895258 34 H 4.697014 2.633769 1.919648 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920469 5.584587 5.822672 4.937015 5.689069 37 H 8.702482 6.484989 6.814033 6.306307 7.010538 38 H 10.308088 8.251576 8.534814 8.253747 8.806346 39 H 9.005088 7.135505 6.874230 7.026173 7.143412 40 H 7.113667 4.984591 4.556739 4.566845 4.735456 41 H 4.521892 3.892938 2.721754 3.781077 3.655998 42 H 5.435039 6.152907 5.413376 6.115617 6.037963 43 H 4.440117 5.042627 4.676277 5.094725 5.453752 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180244 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817113 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532473 10.539376 7.366112 28 C 6.072041 8.467762 7.876909 11.882603 8.742266 29 C 6.522585 8.911163 8.508714 12.903268 9.519751 30 C 5.828406 8.133703 7.910525 12.685552 9.047989 31 C 4.499300 6.780696 6.560072 11.429128 7.715333 32 H 7.056278 8.494474 7.725615 10.095586 8.029956 33 H 5.475625 7.186630 7.019943 11.443337 8.012819 34 H 2.475527 4.219766 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144141 41 H 4.849161 7.104820 6.271751 9.807046 6.924379 42 H 7.579831 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682421 8.600893 13.557683 9.809166 44 H 3.045362 4.662975 4.600186 9.537704 5.744849 45 H 2.630117 3.928220 3.453824 7.855877 4.313809 46 H 2.745224 4.783693 4.141550 8.473341 5.015223 47 H 2.699288 4.527020 4.395814 9.380718 5.560383 48 H 3.427760 5.713925 5.375397 10.150851 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002526 7.889286 6.678363 27 C 8.708342 9.621396 9.373713 8.144680 7.051946 28 C 10.085290 11.002947 10.737478 9.490128 8.418093 29 C 10.820782 11.835262 11.697760 10.510046 9.360672 30 C 10.278912 11.387223 11.410099 10.320391 9.088988 31 C 8.922695 10.050317 10.128464 9.088324 7.828921 32 H 8.952161 9.515716 9.234413 8.341226 7.701091 33 H 8.978926 10.029578 10.217166 9.383644 8.255831 34 H 5.152256 6.030224 5.847307 4.707380 3.523100 35 H 6.801949 8.063853 8.378089 7.511906 6.140011 36 H 2.910545 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289020 9.090327 8.710368 7.424910 6.429673 42 H 11.895416 12.901258 12.738033 11.530912 10.401183 43 H 10.988956 12.147508 12.255278 11.215608 9.954352 44 H 6.706754 7.877216 8.208370 7.448726 6.200828 45 H 5.307364 6.353995 6.568917 5.799423 4.633493 46 H 6.364353 7.339642 7.212879 6.060854 4.841181 47 H 6.750107 7.894853 8.043405 7.082271 5.781788 48 H 7.781492 8.868913 8.852956 7.736333 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145829 5.725077 6.274665 6.269711 33 H 3.384824 4.294053 4.722391 4.435498 3.549182 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937888 9.111974 37 H 8.324823 9.154264 10.513478 11.134163 10.469994 38 H 10.034889 10.648211 12.030638 12.830824 12.334612 39 H 8.106736 8.179953 9.477245 10.591418 10.541768 40 H 5.850905 6.104233 7.452412 8.450289 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523567 5.913403 5.448331 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925694 4.152312 0.000000 34 H 4.416534 5.378308 5.239262 0.000000 35 H 2.802890 7.007240 4.400767 3.492132 0.000000 36 H 7.762248 9.341145 8.022042 5.255944 5.199293 37 H 9.095777 9.397596 9.049940 5.699006 6.827651 38 H 10.983213 10.334233 10.833375 7.059764 8.936284 39 H 9.382298 8.349329 9.756998 4.968028 8.038922 40 H 7.071521 7.170760 7.728571 2.697885 5.585442 41 H 3.358203 5.068167 4.992409 3.153526 4.414106 42 H 3.376697 6.959502 5.209134 6.904069 5.946091 43 H 2.129267 6.949368 3.779325 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532860 2.452073 45 H 4.131226 4.678888 3.707847 2.392763 3.254885 46 H 4.353082 7.437945 6.386791 2.556853 3.053973 47 H 4.501036 8.581263 6.690941 3.842502 2.509436 48 H 3.199725 7.599717 5.770382 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845876 10.140865 7.356133 5.430052 42 H 10.993069 12.212221 13.901579 11.573623 9.471838 43 H 9.607850 11.095335 13.061152 11.490821 9.186489 44 H 5.523327 6.715907 8.683769 7.987740 5.781760 45 H 4.825220 5.497312 7.203558 6.323021 4.276891 46 H 5.801273 6.804490 8.360296 6.285689 3.968387 47 H 5.430125 6.938926 8.819483 7.495899 5.128480 48 H 6.718467 8.073492 9.858025 7.989858 5.623897 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373230 6.437560 6.188003 4.651098 4.329901 47 H 4.721969 6.817004 6.074849 4.767972 4.905318 48 H 3.316998 5.104606 4.705760 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769240946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370768909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000004705 0.000001677 2 9 0.000002536 0.000003781 0.000001757 3 9 -0.000002062 -0.000001716 -0.000000937 4 8 -0.000000872 -0.000001089 -0.000000527 5 7 0.000004016 -0.000001035 0.000000250 6 7 0.000003904 -0.000003163 -0.000000523 7 7 0.000006338 -0.000002533 0.000000118 8 7 -0.000001250 0.000001053 0.000000073 9 7 -0.000003312 -0.000006685 -0.000002847 10 6 0.000005286 -0.000003917 -0.000000593 11 6 0.000005448 -0.000000717 0.000000668 12 6 0.000002654 0.000000477 0.000000605 13 6 0.000000292 0.000000768 0.000000310 14 6 -0.000000920 0.000002722 0.000000853 15 6 -0.000003326 0.000002958 0.000000524 16 6 -0.000000798 0.000002654 0.000000820 17 6 -0.000000389 0.000003243 0.000001087 18 6 -0.000001087 0.000001314 0.000000356 19 6 -0.000003270 -0.000005118 -0.000002668 20 6 -0.000001494 -0.000000402 -0.000000412 21 6 -0.000000919 -0.000000356 -0.000000136 22 6 -0.000001200 -0.000002018 -0.000000972 23 6 -0.000002419 -0.000003689 -0.000001629 24 6 -0.000003089 -0.000003772 -0.000001587 25 6 -0.000002485 -0.000002184 -0.000001154 26 6 0.000000290 0.000000855 0.000000346 27 6 -0.000000930 -0.000000513 -0.000000342 28 6 -0.000000929 -0.000000357 -0.000000231 29 6 0.000000227 0.000001167 0.000000424 30 6 0.000001349 0.000002607 0.000001107 31 6 0.000001373 0.000002378 0.000001132 32 1 0.000005583 -0.000005635 -0.000001125 33 1 0.000005817 0.000000838 0.000001226 34 1 -0.000001101 -0.000000988 -0.000000539 35 1 -0.000000045 0.000004094 0.000001452 36 1 -0.000000062 0.000003889 0.000001382 37 1 -0.000000113 0.000001024 0.000000344 38 1 -0.000000969 -0.000001817 -0.000000852 39 1 -0.000003941 -0.000005065 -0.000002445 40 1 -0.000003056 -0.000002200 -0.000001299 41 1 -0.000001798 -0.000001730 -0.000000917 42 1 0.000000131 0.000001269 0.000000475 43 1 0.000002256 0.000003815 0.000001711 44 1 0.000003454 0.000001996 0.000001259 45 1 0.000002599 0.000000025 0.000000413 46 1 -0.000004191 0.000001589 -0.000000103 47 1 -0.000004139 0.000004355 0.000000894 48 1 -0.000003449 0.000003127 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000048 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.42953352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 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D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.729771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902090 8.102002 6.705050 2 9 0 -1.702552 11.028492 3.033300 3 9 0 2.318805 9.176362 -0.076758 4 8 0 1.178278 8.316371 4.488210 5 7 0 1.080237 11.285371 4.982135 6 7 0 2.363819 11.070227 5.335460 7 7 0 2.163384 13.021369 4.213842 8 7 0 -0.479516 7.325996 6.511640 9 7 0 3.574672 4.013546 12.030639 10 6 0 2.969228 12.138435 4.853993 11 6 0 0.981893 12.445078 4.312234 12 6 0 0.046765 10.313257 5.239726 13 6 0 0.063704 9.133603 4.237815 14 6 0 -1.257061 8.317693 4.394701 15 6 0 -1.259717 7.087771 3.486252 16 6 0 -1.426519 7.894083 5.823184 17 6 0 -2.170243 7.374716 8.071350 18 6 0 -0.876688 7.028106 7.795294 19 6 0 2.819469 4.524419 11.314631 20 6 0 0.069471 6.386036 8.712875 21 6 0 -0.207175 6.275918 10.079595 22 6 0 0.688087 5.664662 10.935349 23 6 0 1.889304 5.153267 10.433632 24 6 0 2.179085 5.260962 9.070869 25 6 0 1.273986 5.871945 8.223277 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220300 9.175146 1.993038 28 6 0 1.315249 9.632010 0.691710 29 6 0 0.419262 10.535697 0.152283 30 6 0 -0.609690 11.000334 0.959612 31 6 0 -0.701801 10.541733 2.258293 32 1 0 4.029140 12.288308 4.975948 33 1 0 0.044336 12.819376 3.936239 34 1 0 0.998554 7.859047 5.327130 35 1 0 -2.084891 8.972568 4.124032 36 1 0 -2.727243 7.231590 8.980881 37 1 0 -1.123520 6.681896 10.483700 38 1 0 0.467898 5.586069 11.989909 39 1 0 3.106918 4.864995 8.684429 40 1 0 1.491769 5.950208 7.168703 41 1 0 1.938756 8.470444 2.379765 42 1 0 0.529059 10.867711 -0.869136 43 1 0 -1.335764 11.712418 0.596557 44 1 0 -0.907753 10.831022 5.207156 45 1 0 0.197800 9.919828 6.242131 46 1 0 -0.407950 6.452242 3.720829 47 1 0 -2.174156 6.514495 3.626847 48 1 0 -1.195221 7.385573 2.441254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846131 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648627 4.215631 4.783234 0.000000 5 N 5.381562 3.407031 5.619108 3.011402 0.000000 6 N 6.198059 4.673013 5.734183 3.115616 1.348595 7 N 7.487677 4.506739 5.763461 4.814844 2.185673 8 N 2.551168 5.225241 7.393338 2.797032 4.522043 9 N 9.328763 12.570229 13.221986 9.008064 10.429911 10 C 7.361494 5.135409 5.788716 4.236682 2.076638 11 C 6.298667 3.293726 5.633391 4.137120 1.342892 12 C 3.966430 2.905166 5.892342 2.415088 1.442021 13 C 3.993418 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789480 2.437134 3.822977 15 C 3.753228 3.991309 5.464711 2.908126 5.033180 16 C 1.731540 4.205254 7.104998 2.957270 4.300235 17 C 1.712111 6.241055 9.475713 4.993815 5.949966 18 C 2.538531 6.273893 8.763298 4.101136 5.465138 19 C 8.172122 11.460021 12.314827 7.979500 9.425280 20 C 3.975686 7.546524 9.492263 4.775294 6.240477 21 C 4.688786 8.629797 10.860233 6.111179 7.261966 22 C 6.060151 9.845213 11.672951 6.988379 8.196763 23 C 6.749432 10.108641 11.262241 6.771914 8.244763 24 C 6.283865 9.207809 9.951330 5.598026 7.363336 25 C 4.971698 7.898456 8.994520 4.464874 6.312505 26 C 5.203109 2.364142 3.615168 2.348881 2.871526 27 C 6.352070 3.613875 2.343239 2.639156 3.661607 28 C 7.502475 4.066980 1.343608 4.020334 4.603975 29 C 7.739057 3.611814 2.347022 4.929684 4.932177 30 C 6.831214 2.344210 3.602363 4.780324 4.372390 31 C 5.528762 1.356124 4.054720 3.668714 3.338858 32 H 8.279910 6.181691 6.175702 4.913409 3.114795 33 H 6.212999 2.659734 5.877832 4.676276 2.126067 34 H 4.143998 4.754262 5.716676 0.972230 3.444618 35 H 2.843827 2.358538 6.089393 3.348357 4.012909 36 H 2.442867 7.130230 10.549198 6.050945 6.849819 37 H 4.411146 8.645036 11.383991 6.626890 7.504382 38 H 6.753997 10.702881 12.724799 8.014653 9.053502 39 H 7.106640 9.646499 9.796295 5.765405 7.683466 40 H 4.914386 7.286577 7.974256 3.589156 5.780519 41 H 6.502125 4.497759 2.584041 2.246688 3.928511 42 H 8.763003 4.498326 2.586835 5.969253 5.891995 43 H 7.266510 2.557343 4.498979 5.744433 5.025209 44 H 3.697109 2.323005 6.408458 3.345427 2.051627 45 H 3.623273 3.890639 6.706695 2.570729 2.056937 46 H 4.224691 4.805284 5.410887 2.565145 5.211980 47 H 3.539124 4.577213 6.402259 3.902245 5.932044 48 H 4.648293 3.725420 4.679283 3.269543 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846361 6.685961 0.000000 9 N 9.802465 12.009784 7.607109 0.000000 10 C 1.318864 1.356005 6.148269 10.857469 0.000000 11 C 2.201574 1.318223 5.760045 11.721221 2.082555 12 C 2.439448 3.586974 3.289144 9.912062 3.467111 13 C 3.200916 4.418592 2.955133 9.963431 4.225016 14 C 4.644592 5.818652 2.463630 10.008939 5.715815 15 C 5.692937 6.888729 3.133439 10.287308 6.727845 16 C 4.969146 6.462696 1.301349 8.865831 6.186796 17 C 6.457523 8.096010 2.300788 7.744512 7.710938 18 C 5.735016 7.614988 1.376318 6.843999 7.039730 19 C 8.877257 11.092782 6.465358 1.159306 9.986767 20 C 6.213904 8.285735 2.455676 5.377983 7.509305 21 C 7.218187 9.248120 3.729227 4.819466 8.471456 22 C 7.961593 10.073545 4.867497 3.501173 9.170401 23 C 7.824764 10.033341 5.070905 2.586476 9.005065 24 C 6.909049 9.155046 4.228732 3.501991 8.105924 25 C 6.045606 8.245050 2.849339 4.821079 7.314015 26 C 3.629041 4.166223 4.411391 11.314357 4.264312 27 C 4.008834 4.540353 5.169768 11.529901 4.474918 28 C 4.973166 4.961099 6.512332 12.854705 5.132486 29 C 5.561685 5.071172 7.179931 13.913676 5.583652 30 C 5.291000 4.729115 6.659033 13.743788 5.410187 31 C 4.375647 4.264041 5.336791 12.506166 4.771118 32 H 2.094341 2.144581 6.878290 10.883331 1.077380 33 H 3.224491 2.146678 6.089691 12.470975 3.140214 34 H 3.489368 5.407939 1.967714 8.146244 4.735037 35 H 5.065447 5.869301 3.314982 10.914989 6.008301 36 H 7.344599 8.953460 3.340411 7.705255 8.576604 37 H 7.610739 9.502830 4.075152 5.620153 8.844095 38 H 8.829054 10.891537 5.825493 3.482317 10.005572 39 H 7.090323 9.348948 4.862103 3.484377 8.221565 40 H 5.507798 7.693086 2.492085 5.632723 6.770149 41 H 3.959253 4.911742 4.922417 10.755441 4.542889 42 H 6.473358 5.757249 8.248443 14.921779 6.350068 43 H 6.046199 5.200205 7.413641 14.632950 6.069613 44 H 3.282813 3.900791 3.764343 10.636260 4.106706 45 H 2.614786 4.194881 2.694320 8.932763 3.811818 46 H 5.622768 7.071651 2.925268 9.532127 6.709858 47 H 6.653365 7.842080 3.442727 10.484630 7.719391 48 H 5.883865 6.795917 4.133258 11.228479 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437220 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865817 3.896836 2.549847 1.529051 0.000000 16 C 5.366095 2.891952 2.504110 1.499575 2.477744 17 C 7.055175 4.644162 4.772860 3.903954 4.683431 18 C 6.702957 4.263322 4.239471 3.656741 4.326444 19 C 10.730662 8.837590 8.883700 8.882142 9.192064 20 C 7.543881 5.242741 5.251220 4.913004 5.438452 21 C 8.528475 6.307846 6.508927 6.130997 6.726004 22 C 9.482934 7.379760 7.568379 7.321356 7.829957 23 C 9.563756 7.549643 7.587096 7.508788 7.869227 24 C 8.699966 6.689554 6.544508 6.558754 6.808123 25 C 7.654258 5.489344 5.290283 5.200565 5.507929 26 C 3.286702 2.527579 1.516863 2.516092 3.004562 27 C 4.015963 3.635033 2.525562 3.555352 3.568936 28 C 4.597029 4.770493 3.793368 4.696419 4.573080 29 C 4.611668 5.105909 4.334036 5.072249 5.081586 30 C 3.982524 4.384334 3.832070 4.406301 4.702616 31 C 3.267449 3.082450 2.547025 3.133514 3.707965 32 H 3.122628 4.453057 5.120711 6.636833 7.565499 33 H 1.077257 2.824839 3.698141 4.708394 5.895281 34 H 4.697018 2.633759 1.919646 2.483461 3.013882 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920507 5.584625 5.822690 4.937014 5.689048 37 H 8.702530 6.485030 6.814062 6.306312 7.010533 38 H 10.308099 8.251583 8.534830 8.253753 8.806358 39 H 9.004970 7.135409 6.874193 7.026179 7.143477 40 H 7.113559 4.984494 4.556695 4.566852 4.735522 41 H 4.521918 3.892938 2.721754 3.781077 3.655998 42 H 5.435047 6.152903 5.413375 6.115619 6.037968 43 H 4.440110 5.042624 4.676276 5.094728 5.453759 44 H 2.641368 1.086391 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180252 4.173877 2.771178 2.157545 1.088315 47 H 6.752942 4.686626 3.498718 2.163836 1.088399 48 H 5.817128 4.236190 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708589 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427170 2.791508 24 C 5.520975 4.937980 3.753350 2.446845 2.417524 25 C 4.140316 3.760866 2.478967 3.709557 1.398160 26 C 3.835228 6.192133 5.723864 10.261826 6.736606 27 C 4.828746 7.189103 6.532482 10.539388 7.366121 28 C 6.072043 8.467769 7.876917 11.882618 8.742276 29 C 6.522587 8.911171 8.508719 12.903273 9.519757 30 C 5.828408 8.133711 7.910527 12.685544 9.047988 31 C 4.499301 6.780704 6.560072 11.429115 7.715329 32 H 7.056290 8.494542 7.725645 10.095552 8.029969 33 H 5.475626 7.186642 7.019929 11.443266 8.012786 34 H 2.475535 4.219786 3.209179 7.091237 3.807390 35 H 2.117475 4.259312 4.326529 9.774635 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934008 37 H 4.825103 2.719386 2.721822 4.570811 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157446 5.875627 4.619386 2.667692 3.397125 40 H 3.755725 4.031665 2.676578 4.580871 2.144142 41 H 4.849164 7.104831 6.271763 9.807068 6.924395 42 H 7.579834 9.970934 9.580764 13.925785 10.588274 43 H 6.473449 8.682427 8.600892 13.557669 9.809161 44 H 3.045360 4.662996 4.600173 9.537645 5.744817 45 H 2.630127 3.928265 3.453824 7.855816 4.313784 46 H 2.745229 4.783687 4.141569 8.473403 5.015260 47 H 2.699282 4.526986 4.395812 9.380762 5.560399 48 H 3.427759 5.713910 5.375406 10.150899 6.475473 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404352 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015887 9.054918 9.002524 7.889271 6.678347 27 C 8.708364 9.621418 9.373724 8.144679 7.051943 28 C 10.085312 11.002969 10.737491 9.490131 8.418093 29 C 10.820798 11.835276 11.697765 10.510042 9.360667 30 C 10.278921 11.387228 11.410093 10.320375 9.088973 31 C 8.922702 10.050319 10.128453 9.088302 7.828901 32 H 8.952229 9.515765 9.234393 8.341143 7.701021 33 H 8.978916 10.029551 10.217106 9.383560 8.255757 34 H 5.152281 6.030244 5.847311 4.707365 3.523082 35 H 6.801946 8.063851 8.378087 7.511905 6.140010 36 H 2.910537 4.235527 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399537 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289049 9.090357 8.710389 7.424917 6.429676 42 H 11.895432 12.901274 12.738041 11.530911 10.401180 43 H 10.988961 12.147508 12.255267 11.215588 9.954334 44 H 6.706746 7.877193 8.208318 7.448652 6.200759 45 H 5.307374 6.353985 6.568864 5.799335 4.633408 46 H 6.364377 7.339678 7.212935 6.060926 4.841249 47 H 6.750103 7.894862 8.043442 7.082332 5.781844 48 H 7.781505 8.868937 8.852999 7.736389 6.466826 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146329 5.145785 5.725017 6.274600 6.269655 33 H 3.384864 4.294104 4.722446 4.435547 3.549221 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037525 36 H 7.235104 8.257752 9.529644 9.937896 9.111983 37 H 8.324850 9.154296 10.513507 11.134188 10.470014 38 H 10.034907 10.648240 12.030667 12.830845 12.334623 39 H 8.106708 8.179941 9.477239 10.591405 10.541743 40 H 5.850874 6.104214 7.452399 8.450273 8.274823 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234494 4.261355 45 H 3.443952 4.433379 5.669101 6.124915 5.452022 46 H 3.360022 3.612571 4.717616 5.485746 5.324487 47 H 3.996335 4.612020 5.523574 5.913415 5.448344 48 H 2.664202 3.039443 3.796030 4.215356 3.950266 31 32 33 34 35 31 C 0.000000 32 H 5.728697 0.000000 33 H 2.925728 4.152311 0.000000 34 H 4.416534 5.378302 5.239272 0.000000 35 H 2.802892 7.007230 4.400774 3.492135 0.000000 36 H 7.762259 9.341231 8.022059 5.255965 5.199289 37 H 9.095797 9.397717 9.049961 5.699044 6.827649 38 H 10.983222 10.334317 10.833362 7.059791 8.936282 39 H 9.382266 8.349185 9.756889 4.967998 8.038921 40 H 7.071490 7.170630 7.728476 2.697836 5.585443 41 H 3.358204 5.068131 4.992459 3.153529 4.414106 42 H 3.376697 6.959430 5.209182 6.904070 5.946093 43 H 2.129267 6.949309 3.779352 6.532674 4.528913 44 H 2.970169 5.152674 2.544652 3.532851 2.452074 45 H 4.131224 4.678897 3.707839 2.392750 3.254893 46 H 4.353079 7.437927 6.386812 2.556865 3.053972 47 H 4.501046 8.581251 6.690961 3.842508 2.509439 48 H 3.199731 7.599699 5.770415 3.655832 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265515 0.000000 38 H 4.687314 2.449921 0.000000 39 H 6.302864 4.943188 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178083 8.845914 10.140902 7.356129 5.430037 42 H 10.993076 12.212246 13.901601 11.573614 9.471826 43 H 9.607857 11.095350 13.061157 11.490791 9.186463 44 H 5.523356 6.715930 8.683760 7.987646 5.781670 45 H 4.825273 5.497363 7.203567 6.322905 4.276771 46 H 5.801263 6.804499 8.360325 6.285775 3.968476 47 H 5.430084 6.938897 8.819480 7.495980 5.128563 48 H 6.718447 8.073490 9.858042 7.989928 5.623963 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477668 7.181805 6.118635 1.767398 0.000000 46 H 3.373221 6.437556 6.188002 4.651095 4.329902 47 H 4.721969 6.817017 6.074864 4.767973 4.905322 48 H 3.317007 5.104616 4.705767 4.427637 4.775942 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770717631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372245609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000024 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3252. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2551 453. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004711 0.000001676 2 9 0.000002581 0.000003714 0.000001744 3 9 -0.000002195 -0.000001653 -0.000000814 4 8 -0.000000946 -0.000000869 -0.000000399 5 7 0.000003969 -0.000001232 0.000000480 6 7 0.000003854 -0.000003178 -0.000000635 7 7 0.000005971 -0.000002561 0.000000066 8 7 -0.000001051 0.000000850 0.000000248 9 7 -0.000003273 -0.000006690 -0.000002939 10 6 0.000005374 -0.000003943 -0.000000480 11 6 0.000005659 -0.000000556 0.000000499 12 6 0.000002723 0.000000813 0.000000612 13 6 0.000000465 0.000000441 0.000000386 14 6 -0.000000915 0.000002841 0.000000919 15 6 -0.000003331 0.000002920 0.000000333 16 6 -0.000001172 0.000002814 0.000000746 17 6 -0.000000153 0.000003289 0.000001246 18 6 -0.000001070 0.000001256 0.000000282 19 6 -0.000002958 -0.000005432 -0.000002109 20 6 -0.000001587 -0.000000341 -0.000000385 21 6 -0.000000927 -0.000000241 -0.000000341 22 6 -0.000001719 -0.000001733 -0.000000746 23 6 -0.000002383 -0.000003683 -0.000001760 24 6 -0.000003047 -0.000003732 -0.000002156 25 6 -0.000002666 -0.000002088 -0.000001226 26 6 -0.000000004 0.000000936 0.000000222 27 6 -0.000000960 -0.000000470 -0.000000238 28 6 -0.000000562 -0.000000415 -0.000000673 29 6 -0.000000068 0.000001220 0.000000600 30 6 0.000001303 0.000002556 0.000001282 31 6 0.000001549 0.000002394 0.000000886 32 1 0.000005597 -0.000005646 -0.000001060 33 1 0.000005883 0.000000720 0.000001142 34 1 -0.000001146 -0.000001007 -0.000000519 35 1 0.000000024 0.000004056 0.000001437 36 1 -0.000000100 0.000003885 0.000001367 37 1 -0.000000033 0.000001005 0.000000351 38 1 -0.000000928 -0.000001835 -0.000000764 39 1 -0.000003853 -0.000005168 -0.000002445 40 1 -0.000003067 -0.000002258 -0.000001250 41 1 -0.000001785 -0.000001768 -0.000000877 42 1 0.000000165 0.000001257 0.000000434 43 1 0.000002309 0.000003767 0.000001707 44 1 0.000003435 0.000001879 0.000001334 45 1 0.000002634 0.000000044 0.000000420 46 1 -0.000004179 0.000001567 -0.000000036 47 1 -0.000004127 0.000004423 0.000000863 48 1 -0.000003426 0.000003142 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006690 RMS 0.000002406 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 0.000000085 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 6.41D-11 DEPred=-2.73D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.31976773D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38103 0.61897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 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0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 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 0.000033 0.000004 NO Predicted change in Energy=-4.289389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902074 8.102043 6.705066 2 9 0 -1.702563 11.028476 3.033280 3 9 0 2.318825 9.176359 -0.076744 4 8 0 1.178284 8.316393 4.488227 5 7 0 1.080217 11.285391 4.982136 6 7 0 2.363793 11.070264 5.335492 7 7 0 2.163363 13.021386 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574661 4.013487 12.030611 10 6 0 2.969202 12.138471 4.854020 11 6 0 0.981876 12.445086 4.312213 12 6 0 0.046748 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237819 14 6 0 -1.257055 8.317693 4.394703 15 6 0 -1.259696 7.087765 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170226 7.374755 8.071366 18 6 0 -0.876681 7.028119 7.795300 19 6 0 2.819461 4.524373 11.314610 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207152 6.275945 10.079601 22 6 0 0.688106 5.664674 10.935349 23 6 0 1.889300 5.153237 10.433618 24 6 0 2.179063 5.260907 9.070849 25 6 0 1.273968 5.871905 8.223264 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993047 28 6 0 1.315261 9.632003 0.691715 29 6 0 0.419268 10.535678 0.152277 30 6 0 -0.609692 11.000311 0.959598 31 6 0 -0.701804 10.541720 2.258282 32 1 0 4.029110 12.288356 4.975996 33 1 0 0.044323 12.819367 3.936190 34 1 0 0.998555 7.859064 5.327143 35 1 0 -2.084889 8.972559 4.124026 36 1 0 -2.727222 7.231643 8.980902 37 1 0 -1.123479 6.681955 10.483715 38 1 0 0.467932 5.586101 11.989913 39 1 0 3.106877 4.864907 8.684399 40 1 0 1.491735 5.950148 7.168685 41 1 0 1.938771 8.470457 2.379784 42 1 0 0.529066 10.867684 -0.869144 43 1 0 -1.335771 11.712386 0.596534 44 1 0 -0.907774 10.831031 5.207142 45 1 0 0.197777 9.919851 6.242131 46 1 0 -0.407931 6.452240 3.720853 47 1 0 -2.174135 6.514487 3.626848 48 1 0 -1.195188 7.385562 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846117 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648617 4.215631 4.783235 0.000000 5 N 5.381527 3.407038 5.619114 3.011397 0.000000 6 N 6.198018 4.673026 5.734213 3.115621 1.348595 7 N 7.487644 4.506749 5.763462 4.814834 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522055 9 N 9.328763 12.570248 13.221967 9.008061 10.429949 10 C 7.361454 5.135423 5.788742 4.236682 2.076638 11 C 6.298638 3.293731 5.633379 4.137108 1.342893 12 C 3.966399 2.905167 5.892345 2.415087 1.442020 13 C 3.993405 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822977 15 C 3.753248 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300231 17 C 1.712111 6.241049 9.475708 4.993804 5.949940 18 C 2.538531 6.273896 8.763291 4.101129 5.465135 19 C 8.172122 11.460038 12.314810 7.979497 9.425315 20 C 3.975686 7.546533 9.492253 4.775288 6.240487 21 C 4.688787 8.629800 10.860216 6.111163 7.261957 22 C 6.060152 9.845220 11.672933 6.988366 8.196765 23 C 6.749431 10.108656 11.262225 6.771911 8.244791 24 C 6.283863 9.207829 9.951320 5.598034 7.363386 25 C 4.971696 7.898474 8.994514 4.464882 6.312550 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932186 30 C 6.831207 2.344210 3.602362 4.780324 4.372399 31 C 5.528753 1.356124 4.054720 3.668715 3.338866 32 H 8.279868 6.181708 6.175742 4.913411 3.114795 33 H 6.212976 2.659727 5.877797 4.676257 2.126066 34 H 4.143986 4.754263 5.716675 0.972230 3.444621 35 H 2.843828 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130222 10.549193 6.050933 6.849787 37 H 4.411149 8.645031 11.383971 6.626867 7.504350 38 H 6.753999 10.702886 12.724778 8.014635 9.053493 39 H 7.106638 9.646525 9.796289 5.765422 7.683536 40 H 4.914382 7.286599 7.974256 3.589181 5.780585 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892005 43 H 7.266501 2.557343 4.498979 5.744433 5.025219 44 H 3.697078 2.323005 6.408458 3.345426 2.051628 45 H 3.623232 3.890638 6.706699 2.570729 2.056936 46 H 4.224704 4.805286 5.410893 2.565153 5.211983 47 H 3.539160 4.577204 6.402253 3.902250 5.932043 48 H 4.648314 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685971 0.000000 9 N 9.802496 12.009827 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857504 0.000000 11 C 2.201574 1.318223 5.760058 11.721265 2.082555 12 C 2.439447 3.586973 3.289159 9.912095 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463628 10.008934 5.715818 15 C 5.692945 6.888727 3.133425 10.287279 6.727851 16 C 4.969140 6.462692 1.301349 8.865830 6.186790 17 C 6.457486 8.095984 2.300788 7.744513 7.710903 18 C 5.735003 7.614985 1.376318 6.843998 7.039719 19 C 8.877285 11.092821 6.465356 1.159306 9.986798 20 C 6.213903 8.285744 2.455675 5.377982 7.509306 21 C 7.218159 9.248108 3.729226 4.819467 8.471430 22 C 7.961579 10.073545 4.867496 3.501174 9.170388 23 C 7.824784 10.033372 5.070904 2.586476 9.005087 24 C 6.909100 9.155100 4.228731 3.501991 8.105977 25 C 6.045650 8.245096 2.849338 4.821079 7.314060 26 C 3.629060 4.166224 4.411393 11.314359 4.264327 27 C 4.008858 4.540351 5.169765 11.529892 4.474937 28 C 4.973195 4.961102 6.512329 12.854694 5.132512 29 C 5.561715 5.071182 7.179929 13.913672 5.583681 30 C 5.291025 4.729128 6.659034 13.743793 5.410214 31 C 4.375667 4.264050 5.336794 12.506174 4.771138 32 H 2.094341 2.144582 6.878295 10.883361 1.077380 33 H 3.224491 2.146679 6.089705 12.471024 3.140215 34 H 3.489377 5.407938 1.967712 8.146243 4.735042 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344553 8.953427 3.340411 7.705257 8.576559 37 H 7.610685 9.502793 4.075151 5.620154 8.844041 38 H 8.829024 10.891525 5.825491 3.482318 10.005542 39 H 7.090403 9.349027 4.862102 3.484375 8.221648 40 H 5.507873 7.693154 2.492084 5.632723 6.770223 41 H 3.959274 4.911736 4.922412 10.755426 4.542903 42 H 6.473389 5.757261 8.248441 14.921773 6.350100 43 H 6.046223 5.200222 7.413643 14.632959 6.069640 44 H 3.282812 3.900794 3.764361 10.636299 4.106706 45 H 2.614779 4.194881 2.694339 8.932803 3.811814 46 H 5.622780 7.071653 2.925245 9.532084 6.709867 47 H 6.653372 7.842078 3.442717 10.484602 7.719395 48 H 5.883871 6.795911 4.133245 11.228444 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055156 4.644143 4.772850 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730703 8.837622 8.883707 8.882138 9.192037 20 C 7.543896 5.242755 5.251221 4.913001 5.438438 21 C 8.528473 6.307845 6.508920 6.130995 6.725997 22 C 9.482944 7.379767 7.568375 7.321353 7.829944 23 C 9.563790 7.549670 7.587101 7.508783 7.869203 24 C 8.700018 6.689596 6.544522 6.558749 6.808091 25 C 7.654303 5.489384 5.290297 5.200561 5.507900 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525562 3.555352 3.568935 28 C 4.597019 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565509 33 H 1.077257 2.824838 3.698127 4.708385 5.895266 34 H 4.697016 2.633765 1.919647 2.483458 3.013875 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920483 5.584601 5.822679 4.937015 5.689061 37 H 8.702507 6.485010 6.814047 6.306310 7.010535 38 H 10.308098 8.251583 8.534822 8.253750 8.806349 39 H 9.005041 7.135466 6.874214 7.026174 7.143437 40 H 7.113621 4.984550 4.556719 4.566847 4.735482 41 H 4.521904 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708589 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427170 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261828 6.736605 27 C 4.828745 7.189097 6.532476 10.539380 7.366115 28 C 6.072041 8.467764 7.876911 11.882609 8.742269 29 C 6.522585 8.911165 8.508716 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429123 7.715332 32 H 7.056283 8.494501 7.725629 10.095578 8.029964 33 H 5.475624 7.186633 7.019938 11.443312 8.012807 34 H 2.475530 4.219773 3.209171 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719390 2.721822 4.570812 2.155594 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807054 6.924385 42 H 7.579832 9.970929 9.580760 13.925780 10.588270 43 H 6.473447 8.682423 8.600892 13.557678 9.809164 44 H 3.045360 4.662982 4.600181 9.537682 5.744836 45 H 2.630122 3.928238 3.453825 7.855855 4.313801 46 H 2.745225 4.783689 4.141555 8.473362 5.015235 47 H 2.699287 4.527009 4.395816 9.380737 5.560391 48 H 3.427759 5.713920 5.375400 10.150867 6.475457 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002525 7.889279 6.678355 27 C 8.708352 9.621405 9.373717 8.144679 7.051943 28 C 10.085299 11.002956 10.737483 9.490128 8.418092 29 C 10.820789 11.835268 11.697762 10.510043 9.360668 30 C 10.278917 11.387226 11.410096 10.320384 9.088981 31 C 8.922699 10.050319 10.128460 9.088314 7.828912 32 H 8.952194 9.515742 9.234410 8.341195 7.701064 33 H 8.978926 10.029572 10.217145 9.383611 8.255801 34 H 5.152267 6.030232 5.847308 4.707373 3.523091 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267109 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289032 9.090339 8.710376 7.424912 6.429673 42 H 11.895423 12.901265 12.738036 11.530911 10.401181 43 H 10.988959 12.147509 12.255274 11.215599 9.954344 44 H 6.706753 7.877209 8.208350 7.448696 6.200799 45 H 5.307372 6.353994 6.568898 5.799388 4.633459 46 H 6.364359 7.339653 7.212898 6.060880 4.841206 47 H 6.750107 7.894858 8.043421 7.082298 5.781813 48 H 7.781496 8.868921 8.852971 7.736353 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145812 5.725054 6.274640 6.269688 33 H 3.384839 4.294073 4.722413 4.435517 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235096 8.257745 9.529639 9.937890 9.111977 37 H 8.324836 9.154278 10.513491 11.134175 10.470004 38 H 10.034898 10.648224 12.030651 12.830834 12.334618 39 H 8.106723 8.179946 9.477240 10.591411 10.541756 40 H 5.850890 6.104223 7.452404 8.450280 8.274836 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378307 5.239266 0.000000 35 H 2.802890 7.007235 4.400768 3.492133 0.000000 36 H 7.762252 9.341179 8.022047 5.255952 5.199291 37 H 9.095787 9.397652 9.049954 5.699022 6.827652 38 H 10.983218 10.334275 10.833376 7.059775 8.936284 39 H 9.382283 8.349273 9.756954 4.968015 8.038921 40 H 7.071506 7.170706 7.728530 2.697863 5.585442 41 H 3.358203 5.068155 4.992429 3.153527 4.414105 42 H 3.376697 6.959474 5.209153 6.904070 5.946091 43 H 2.129267 6.949344 3.779334 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707843 2.392758 3.254889 46 H 4.353082 7.437941 6.386799 2.556858 3.053972 47 H 4.501038 8.581259 6.690946 3.842506 2.509436 48 H 3.199726 7.599707 5.770392 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845893 10.140881 7.356129 5.430043 42 H 10.993071 12.212233 13.901589 11.573617 9.471830 43 H 9.607852 11.095344 13.061156 11.490807 9.186476 44 H 5.523337 6.715920 8.683768 7.987701 5.781722 45 H 4.825241 5.497338 7.203566 6.322974 4.276841 46 H 5.801267 6.804490 8.360304 6.285721 3.968421 47 H 5.430112 6.938916 8.819482 7.495934 5.128517 48 H 6.718460 8.073491 9.858030 7.989883 5.623921 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651097 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905321 48 H 3.316998 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769992380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371520334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004717 0.000001696 2 9 0.000002546 0.000003771 0.000001752 3 9 -0.000002066 -0.000001711 -0.000000935 4 8 -0.000000858 -0.000001046 -0.000000501 5 7 0.000004063 -0.000001062 0.000000321 6 7 0.000003838 -0.000003132 -0.000000556 7 7 0.000006306 -0.000002518 0.000000114 8 7 -0.000001243 0.000001018 0.000000153 9 7 -0.000003414 -0.000006621 -0.000002956 10 6 0.000005283 -0.000003939 -0.000000556 11 6 0.000005482 -0.000000769 0.000000600 12 6 0.000002733 0.000000542 0.000000602 13 6 0.000000259 0.000000659 0.000000279 14 6 -0.000000901 0.000002778 0.000000849 15 6 -0.000003349 0.000002982 0.000000531 16 6 -0.000000810 0.000002634 0.000000830 17 6 -0.000000368 0.000003258 0.000001115 18 6 -0.000001009 0.000001292 0.000000284 19 6 -0.000002799 -0.000005445 -0.000002189 20 6 -0.000001529 -0.000000397 -0.000000345 21 6 -0.000000965 -0.000000277 -0.000000306 22 6 -0.000001543 -0.000001846 -0.000000875 23 6 -0.000002494 -0.000003630 -0.000001759 24 6 -0.000003054 -0.000003741 -0.000001950 25 6 -0.000002616 -0.000002124 -0.000001198 26 6 0.000000277 0.000000860 0.000000348 27 6 -0.000000910 -0.000000531 -0.000000310 28 6 -0.000000873 -0.000000382 -0.000000275 29 6 0.000000171 0.000001200 0.000000439 30 6 0.000001323 0.000002602 0.000001153 31 6 0.000001341 0.000002420 0.000001054 32 1 0.000005586 -0.000005627 -0.000001117 33 1 0.000005816 0.000000851 0.000001220 34 1 -0.000001120 -0.000000999 -0.000000537 35 1 -0.000000036 0.000004084 0.000001445 36 1 -0.000000057 0.000003885 0.000001380 37 1 -0.000000061 0.000001010 0.000000351 38 1 -0.000000945 -0.000001838 -0.000000758 39 1 -0.000003875 -0.000005115 -0.000002436 40 1 -0.000003051 -0.000002222 -0.000001268 41 1 -0.000001801 -0.000001724 -0.000000907 42 1 0.000000144 0.000001266 0.000000457 43 1 0.000002272 0.000003798 0.000001716 44 1 0.000003406 0.000002005 0.000001264 45 1 0.000002604 0.000000007 0.000000428 46 1 -0.000004168 0.000001574 -0.000000096 47 1 -0.000004134 0.000004360 0.000000893 48 1 -0.000003438 0.000003123 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000023 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.05D-10 DEPred=-4.29D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.42238833D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.934228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102026 6.705060 2 9 0 -1.702558 11.028483 3.033288 3 9 0 2.318816 9.176359 -0.076750 4 8 0 1.178281 8.316384 4.488221 5 7 0 1.080225 11.285383 4.982136 6 7 0 2.363804 11.070249 5.335478 7 7 0 2.163371 13.021380 4.213839 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574666 4.013511 12.030622 10 6 0 2.969213 12.138457 4.854009 11 6 0 0.981883 12.445083 4.312222 12 6 0 0.046755 10.313267 5.239724 13 6 0 0.063704 9.133608 4.237818 14 6 0 -1.257058 8.317693 4.394703 15 6 0 -1.259704 7.087768 3.486257 16 6 0 -1.426516 7.894088 5.823187 17 6 0 -2.170233 7.374739 8.071359 18 6 0 -0.876684 7.028114 7.795297 19 6 0 2.819464 4.524391 11.314618 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207162 6.275932 10.079598 22 6 0 0.688097 5.664667 10.935349 23 6 0 1.889302 5.153249 10.433624 24 6 0 2.179073 5.260931 9.070858 25 6 0 1.273976 5.871923 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175148 1.993044 28 6 0 1.315256 9.632005 0.691713 29 6 0 0.419265 10.535685 0.152279 30 6 0 -0.609691 11.000320 0.959603 31 6 0 -0.701802 10.541725 2.258286 32 1 0 4.029122 12.288337 4.975976 33 1 0 0.044329 12.819371 3.936210 34 1 0 0.998554 7.859057 5.327138 35 1 0 -2.084890 8.972563 4.124028 36 1 0 -2.727231 7.231621 8.980894 37 1 0 -1.123497 6.681928 10.483709 38 1 0 0.467916 5.586085 11.989911 39 1 0 3.106895 4.864946 8.684411 40 1 0 1.491750 5.950176 7.168692 41 1 0 1.938764 8.470450 2.379776 42 1 0 0.529063 10.867694 -0.869141 43 1 0 -1.335768 11.712399 0.596544 44 1 0 -0.907765 10.831027 5.207148 45 1 0 0.197787 9.919842 6.242131 46 1 0 -0.407940 6.452240 3.720845 47 1 0 -2.174144 6.514492 3.626847 48 1 0 -1.195201 7.385567 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846123 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381542 3.407035 5.619112 3.011399 0.000000 6 N 6.198035 4.673020 5.734201 3.115618 1.348595 7 N 7.487658 4.506745 5.763463 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570240 13.221975 9.008062 10.429934 10 C 7.361471 5.135417 5.788733 4.236682 2.076638 11 C 6.298650 3.293729 5.633385 4.137113 1.342893 12 C 3.966413 2.905166 5.892344 2.415087 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753240 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300233 17 C 1.712111 6.241052 9.475710 4.993809 5.949951 18 C 2.538531 6.273895 8.763293 4.101131 5.465137 19 C 8.172122 11.460032 12.314817 7.979498 9.425301 20 C 3.975686 7.546529 9.492257 4.775290 6.240483 21 C 4.688786 8.629799 10.860223 6.111170 7.261962 22 C 6.060152 9.845217 11.672940 6.988372 8.196765 23 C 6.749432 10.108649 11.262231 6.771912 8.244780 24 C 6.283864 9.207820 9.951323 5.598030 7.363364 25 C 4.971697 7.898466 8.994516 4.464878 6.312530 26 C 5.203105 2.364142 3.615168 2.348882 2.871528 27 C 6.352067 3.613875 2.343240 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603980 29 C 7.739054 3.611813 2.347022 4.929684 4.932183 30 C 6.831210 2.344210 3.602363 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338863 32 H 8.279885 6.181701 6.175727 4.913411 3.114795 33 H 6.212986 2.659729 5.877812 4.676265 2.126067 34 H 4.143990 4.754262 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130226 10.549195 6.050938 6.849801 37 H 4.411148 8.645034 11.383980 6.626877 7.504365 38 H 6.753998 10.702885 12.724787 8.014643 9.053499 39 H 7.106639 9.646513 9.796290 5.765413 7.683505 40 H 4.914384 7.286589 7.974254 3.589169 5.780556 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892001 43 H 7.266505 2.557343 4.498979 5.744433 5.025215 44 H 3.697091 2.323005 6.408458 3.345426 2.051627 45 H 3.623250 3.890639 6.706697 2.570729 2.056937 46 H 4.224698 4.805285 5.410891 2.565151 5.211983 47 H 3.539146 4.577207 6.402254 3.902248 5.932043 48 H 4.648306 3.725419 4.679275 3.269540 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846366 6.685967 0.000000 9 N 9.802484 12.009810 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857490 0.000000 11 C 2.201574 1.318223 5.760052 11.721247 2.082555 12 C 2.439447 3.586974 3.289153 9.912082 3.467110 13 C 3.200920 4.418591 2.955135 9.963435 4.225019 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692942 6.888728 3.133431 10.287291 6.727849 16 C 4.969143 6.462694 1.301349 8.865831 6.186793 17 C 6.457502 8.095995 2.300788 7.744513 7.710918 18 C 5.735009 7.614986 1.376318 6.843999 7.039724 19 C 8.877274 11.092805 6.465357 1.159306 9.986786 20 C 6.213904 8.285741 2.455675 5.377983 7.509306 21 C 7.218172 9.248114 3.729226 4.819467 8.471442 22 C 7.961586 10.073546 4.867496 3.501174 9.170394 23 C 7.824776 10.033360 5.070904 2.586476 9.005078 24 C 6.909078 9.155077 4.228731 3.501991 8.105954 25 C 6.045631 8.245076 2.849338 4.821079 7.314041 26 C 3.629052 4.166224 4.411392 11.314358 4.264322 27 C 4.008848 4.540353 5.169766 11.529895 4.474930 28 C 4.973183 4.961102 6.512330 12.854698 5.132502 29 C 5.561703 5.071179 7.179930 13.913674 5.583670 30 C 5.291015 4.729123 6.659034 13.743791 5.410203 31 C 4.375658 4.264046 5.336793 12.506171 4.771130 32 H 2.094341 2.144582 6.878293 10.883349 1.077380 33 H 3.224491 2.146678 6.089699 12.471004 3.140215 34 H 3.489374 5.407939 1.967712 8.146243 4.735041 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344573 8.953441 3.340411 7.705257 8.576578 37 H 7.610710 9.502811 4.075151 5.620154 8.844066 38 H 8.829038 10.891532 5.825492 3.482318 10.005557 39 H 7.090369 9.348993 4.862102 3.484376 8.221612 40 H 5.507840 7.693124 2.492084 5.632723 6.770191 41 H 3.959266 4.911740 4.922414 10.755432 4.542898 42 H 6.473376 5.757258 8.248442 14.921776 6.350088 43 H 6.046213 5.200215 7.413642 14.632956 6.069629 44 H 3.282812 3.900793 3.764353 10.636282 4.106706 45 H 2.614782 4.194881 2.694331 8.932787 3.811815 46 H 5.622776 7.071653 2.925254 9.532101 6.709865 47 H 6.653369 7.842078 3.442722 10.484616 7.719393 48 H 5.883867 6.795913 4.133250 11.228458 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055164 4.644151 4.772854 3.903954 4.683436 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730686 8.837609 8.883704 8.882140 9.192049 20 C 7.543890 5.242750 5.251220 4.913002 5.438444 21 C 8.528475 6.307846 6.508923 6.130996 6.725999 22 C 9.482941 7.379765 7.568377 7.321354 7.829949 23 C 9.563776 7.549659 7.587099 7.508785 7.869213 24 C 8.699996 6.689578 6.544516 6.558751 6.808104 25 C 7.654283 5.489366 5.290290 5.200562 5.507912 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015957 3.635034 2.525562 3.555352 3.568935 28 C 4.597024 4.770495 3.793368 4.696418 4.573078 29 C 4.611666 5.105911 4.334036 5.072248 5.081582 30 C 3.982524 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077257 2.824838 3.698133 4.708388 5.895272 34 H 4.697017 2.633763 1.919646 2.483459 3.013878 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920493 5.584612 5.822683 4.937014 5.689056 37 H 8.702519 6.485020 6.814054 6.306311 7.010534 38 H 10.308100 8.251584 8.534826 8.253751 8.806353 39 H 9.005010 7.135442 6.874204 7.026176 7.143454 40 H 7.113594 4.984525 4.556708 4.566848 4.735499 41 H 4.521910 3.892939 2.721754 3.781077 3.655997 42 H 5.435046 6.152905 5.413376 6.115617 6.037965 43 H 4.440112 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211860 46 H 6.180251 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192129 5.723862 10.261827 6.736605 27 C 4.828745 7.189100 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780701 6.560072 11.429120 7.715330 32 H 7.056286 8.494518 7.725636 10.095568 8.029967 33 H 5.475625 7.186637 7.019934 11.443294 8.012798 34 H 2.475532 4.219778 3.209174 7.091236 3.807386 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619385 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271758 9.807060 6.924389 42 H 7.579833 9.970931 9.580761 13.925782 10.588271 43 H 6.473448 8.682425 8.600892 13.557675 9.809162 44 H 3.045360 4.662988 4.600178 9.537667 5.744828 45 H 2.630124 3.928250 3.453825 7.855839 4.313794 46 H 2.745226 4.783687 4.141560 8.473379 5.015244 47 H 2.699286 4.527001 4.395815 9.380750 5.560396 48 H 3.427759 5.713916 5.375402 10.150880 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015883 9.054915 9.002525 7.889275 6.678351 27 C 8.708357 9.621411 9.373720 8.144678 7.051942 28 C 10.085305 11.002962 10.737486 9.490128 8.418091 29 C 10.820793 11.835272 11.697763 10.510042 9.360667 30 C 10.278919 11.387227 11.410095 10.320379 9.088977 31 C 8.922700 10.050320 10.128457 9.088309 7.828906 32 H 8.952210 9.515753 9.234404 8.341173 7.701046 33 H 8.978922 10.029564 10.217129 9.383589 8.255782 34 H 5.152273 6.030237 5.847309 4.707369 3.523086 35 H 6.801948 8.063853 8.378088 7.511905 6.140010 36 H 2.910540 4.235529 5.267108 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289039 9.090347 8.710381 7.424913 6.429673 42 H 11.895427 12.901269 12.738038 11.530910 10.401180 43 H 10.988960 12.147509 12.255271 11.215594 9.954339 44 H 6.706750 7.877203 8.208337 7.448677 6.200782 45 H 5.307374 6.353991 6.568884 5.799365 4.633437 46 H 6.364365 7.339662 7.212912 6.060899 4.841223 47 H 6.750106 7.894861 8.043432 7.082314 5.781828 48 H 7.781499 8.868927 8.852982 7.736367 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146341 5.145802 5.725040 6.274624 6.269675 33 H 3.384850 4.294086 4.722427 4.435530 3.549207 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235099 8.257748 9.529641 9.937892 9.111979 37 H 8.324842 9.154286 10.513498 11.134181 10.470009 38 H 10.034902 10.648231 12.030658 12.830839 12.334620 39 H 8.106716 8.179943 9.477239 10.591407 10.541750 40 H 5.850883 6.104217 7.452401 8.450276 8.274829 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612576 4.717621 5.485749 5.324490 47 H 3.996331 4.612017 5.523569 5.913407 5.448336 48 H 2.664197 3.039436 3.796022 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378306 5.239269 0.000000 35 H 2.802890 7.007233 4.400770 3.492133 0.000000 36 H 7.762255 9.341201 8.022052 5.255957 5.199291 37 H 9.095792 9.397681 9.049959 5.699031 6.827651 38 H 10.983220 10.334294 10.833372 7.059782 8.936284 39 H 9.382275 8.349235 9.756926 4.968007 8.038921 40 H 7.071498 7.170673 7.728506 2.697850 5.585442 41 H 3.358203 5.068146 4.992442 3.153528 4.414105 42 H 3.376697 6.959457 5.209166 6.904070 5.946091 43 H 2.129267 6.949330 3.779342 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678893 3.707841 2.392754 3.254890 46 H 4.353082 7.437936 6.386805 2.556861 3.053972 47 H 4.501040 8.581256 6.690951 3.842507 2.509437 48 H 3.199727 7.599703 5.770401 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687317 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767177 4.285360 4.942160 2.466540 0.000000 41 H 8.178078 8.845902 10.140890 7.356128 5.430039 42 H 10.993073 12.212239 13.901595 11.573615 9.471827 43 H 9.607855 11.095347 13.061157 11.490800 9.186469 44 H 5.523345 6.715925 8.683766 7.987677 5.781699 45 H 4.825255 5.497350 7.203568 6.322944 4.276810 46 H 5.801264 6.804492 8.360311 6.285743 3.968444 47 H 5.430101 6.938908 8.819482 7.495955 5.128538 48 H 6.718455 8.073490 9.858034 7.989900 5.623938 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713563 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373226 6.437559 6.188004 4.651097 4.329902 47 H 4.721967 6.817008 6.074854 4.767971 4.905322 48 H 3.317000 5.104609 4.705763 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769951954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371479924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000007 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004735 0.000001709 2 9 0.000002527 0.000003762 0.000001766 3 9 -0.000002121 -0.000001684 -0.000000878 4 8 -0.000000871 -0.000001018 -0.000000491 5 7 0.000003966 -0.000001147 0.000000342 6 7 0.000003945 -0.000003128 -0.000000482 7 7 0.000006217 -0.000002588 0.000000109 8 7 -0.000001216 0.000000912 0.000000228 9 7 -0.000003364 -0.000006665 -0.000002944 10 6 0.000005277 -0.000003915 -0.000000569 11 6 0.000005559 -0.000000598 0.000000516 12 6 0.000002668 0.000000567 0.000000608 13 6 0.000000338 0.000000636 0.000000360 14 6 -0.000000907 0.000002756 0.000000828 15 6 -0.000003331 0.000002945 0.000000471 16 6 -0.000000883 0.000002703 0.000000808 17 6 -0.000000257 0.000003263 0.000001143 18 6 -0.000001052 0.000001314 0.000000262 19 6 -0.000002881 -0.000005398 -0.000002204 20 6 -0.000001538 -0.000000377 -0.000000384 21 6 -0.000000915 -0.000000277 -0.000000309 22 6 -0.000001541 -0.000001832 -0.000000831 23 6 -0.000002515 -0.000003622 -0.000001766 24 6 -0.000003062 -0.000003754 -0.000001985 25 6 -0.000002641 -0.000002126 -0.000001175 26 6 0.000000189 0.000000879 0.000000348 27 6 -0.000000878 -0.000000511 -0.000000363 28 6 -0.000000840 -0.000000339 -0.000000404 29 6 0.000000138 0.000001166 0.000000518 30 6 0.000001374 0.000002564 0.000001127 31 6 0.000001389 0.000002429 0.000000997 32 1 0.000005574 -0.000005635 -0.000001094 33 1 0.000005836 0.000000793 0.000001193 34 1 -0.000001124 -0.000001005 -0.000000528 35 1 -0.000000036 0.000004093 0.000001446 36 1 -0.000000060 0.000003894 0.000001362 37 1 -0.000000056 0.000001029 0.000000362 38 1 -0.000000923 -0.000001824 -0.000000785 39 1 -0.000003885 -0.000005145 -0.000002432 40 1 -0.000003057 -0.000002244 -0.000001264 41 1 -0.000001787 -0.000001741 -0.000000883 42 1 0.000000140 0.000001255 0.000000479 43 1 0.000002267 0.000003789 0.000001715 44 1 0.000003433 0.000001975 0.000001279 45 1 0.000002615 0.000000023 0.000000422 46 1 -0.000004181 0.000001580 -0.000000082 47 1 -0.000004135 0.000004377 0.000000888 48 1 -0.000003436 0.000003132 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006665 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000044 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.00D-11 DEPred=-1.93D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.72851638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 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0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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-0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 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 0.000058 0.000004 NO Predicted change in Energy=-3.117992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902052 8.102096 6.705087 2 9 0 -1.702579 11.028456 3.033254 3 9 0 2.318853 9.176357 -0.076725 4 8 0 1.178292 8.316423 4.488250 5 7 0 1.080189 11.285417 4.982139 6 7 0 2.363757 11.070313 5.335535 7 7 0 2.163336 13.021409 4.213834 8 7 0 -0.479514 7.325987 6.511639 9 7 0 3.574650 4.013412 12.030574 10 6 0 2.969168 12.138517 4.854059 11 6 0 0.981853 12.445096 4.312187 12 6 0 0.046724 10.313293 5.239718 13 6 0 0.063704 9.133624 4.237825 14 6 0 -1.257049 8.317691 4.394705 15 6 0 -1.259668 7.087756 3.486272 16 6 0 -1.426510 7.894100 5.823193 17 6 0 -2.170204 7.374807 8.071386 18 6 0 -0.876671 7.028137 7.795307 19 6 0 2.819451 4.524313 11.314582 20 6 0 0.069481 6.386038 8.712874 21 6 0 -0.207119 6.275984 10.079609 22 6 0 0.688133 5.664694 10.935348 23 6 0 1.889296 5.153199 10.433599 24 6 0 2.179031 5.260830 9.070822 25 6 0 1.273941 5.871848 8.223245 26 6 0 0.190972 9.630619 2.810353 27 6 0 1.220325 9.175156 1.993060 28 6 0 1.315279 9.631997 0.691723 29 6 0 0.419277 10.535653 0.152270 30 6 0 -0.609694 11.000283 0.959579 31 6 0 -0.701808 10.541704 2.258268 32 1 0 4.029070 12.288418 4.976064 33 1 0 0.044307 12.819354 3.936127 34 1 0 0.998556 7.859085 5.327159 35 1 0 -2.084887 8.972547 4.124016 36 1 0 -2.727193 7.231715 8.980930 37 1 0 -1.123421 6.682040 10.483736 38 1 0 0.467981 5.586151 11.989919 39 1 0 3.106821 4.864785 8.684358 40 1 0 1.491686 5.950062 7.168659 41 1 0 1.938791 8.470475 2.379808 42 1 0 0.529077 10.867650 -0.869154 43 1 0 -1.335780 11.712344 0.596503 44 1 0 -0.907802 10.831041 5.207122 45 1 0 0.197745 9.919880 6.242131 46 1 0 -0.407903 6.452237 3.720883 47 1 0 -2.174106 6.514475 3.626850 48 1 0 -1.195146 7.385546 2.441273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846099 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648603 4.215631 4.783237 0.000000 5 N 5.381480 3.407048 5.619121 3.011391 0.000000 6 N 6.197962 4.673044 5.734252 3.115627 1.348594 7 N 7.487599 4.506765 5.763462 4.814821 2.185673 8 N 2.551168 5.225258 7.393326 2.797032 4.522071 9 N 9.328763 12.570272 13.221940 9.008057 10.429997 10 C 7.361401 5.135444 5.788776 4.236680 2.076638 11 C 6.298598 3.293739 5.633362 4.137092 1.342893 12 C 3.966356 2.905168 5.892347 2.415086 1.442020 13 C 3.993387 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789479 2.437136 3.822977 15 C 3.753276 3.991304 5.464706 2.908131 5.033180 16 C 1.731539 4.205253 7.104995 2.957265 4.300225 17 C 1.712111 6.241041 9.475702 4.993789 5.949905 18 C 2.538531 6.273900 8.763281 4.101119 5.465130 19 C 8.172122 11.460062 12.314787 7.979493 9.425359 20 C 3.975685 7.546544 9.492239 4.775280 6.240499 21 C 4.688789 8.629803 10.860194 6.111141 7.261940 22 C 6.060154 9.845229 11.672907 6.988347 8.196763 23 C 6.749431 10.108675 11.262204 6.771905 8.244827 24 C 6.283860 9.207857 9.951307 5.598044 7.363452 25 C 4.971693 7.898499 8.994505 4.464895 6.312609 26 C 5.203089 2.364143 3.615169 2.348882 2.871536 27 C 6.352059 3.613875 2.343239 2.639159 3.661616 28 C 7.502468 4.066981 1.343607 4.020337 4.603991 29 C 7.739046 3.611813 2.347022 4.929686 4.932198 30 C 6.831197 2.344210 3.602362 4.780325 4.372412 31 C 5.528740 1.356125 4.054720 3.668715 3.338876 32 H 8.279810 6.181732 6.175794 4.913414 3.114795 33 H 6.212946 2.659719 5.877751 4.676232 2.126066 34 H 4.143969 4.754265 5.716673 0.972231 3.444626 35 H 2.843830 2.358534 6.089392 3.348358 4.012910 36 H 2.442867 7.130212 10.549186 6.050915 6.849743 37 H 4.411153 8.645023 11.383944 6.626835 7.504301 38 H 6.754003 10.702890 12.724747 8.014610 9.053475 39 H 7.106635 9.646561 9.796281 5.765445 7.683631 40 H 4.914376 7.286631 7.974257 3.589217 5.780676 41 H 6.502115 4.497759 2.584041 2.246690 3.928514 42 H 8.762994 4.498326 2.586834 5.969255 5.892018 43 H 7.266491 2.557342 4.498978 5.744434 5.025234 44 H 3.697036 2.323004 6.408457 3.345425 2.051629 45 H 3.623177 3.890638 6.706703 2.570728 2.056934 46 H 4.224723 4.805288 5.410901 2.565162 5.211987 47 H 3.539208 4.577195 6.402247 3.902255 5.932042 48 H 4.648343 3.725416 4.679263 3.269534 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846379 6.685985 0.000000 9 N 9.802533 12.009881 7.607104 0.000000 10 C 1.318864 1.356005 6.148286 10.857546 0.000000 11 C 2.201574 1.318222 5.760075 11.721322 2.082555 12 C 2.439447 3.586973 3.289180 9.912138 3.467110 13 C 3.200934 4.418586 2.955143 9.963446 4.225027 14 C 4.644602 5.818651 2.463625 10.008927 5.715822 15 C 5.692955 6.888725 3.133407 10.287240 6.727858 16 C 4.969131 6.462687 1.301350 8.865829 6.186782 17 C 6.457434 8.095949 2.300788 7.744514 7.710854 18 C 5.734984 7.614979 1.376318 6.843998 7.039702 19 C 8.877317 11.092869 6.465354 1.159306 9.986835 20 C 6.213900 8.285755 2.455674 5.377982 7.509304 21 C 7.218118 9.248088 3.729224 4.819468 8.471390 22 C 7.961553 10.073541 4.867494 3.501175 9.170364 23 C 7.824807 10.033410 5.070901 2.586476 9.005113 24 C 6.909166 9.155171 4.228729 3.501990 8.106046 25 C 6.045709 8.245157 2.849337 4.821078 7.314119 26 C 3.629086 4.166225 4.411395 11.314361 4.264348 27 C 4.008890 4.540349 5.169762 11.529880 4.474961 28 C 4.973233 4.961106 6.512325 12.854679 5.132547 29 C 5.561754 5.071195 7.179927 13.913666 5.583721 30 C 5.291059 4.729146 6.659036 13.743799 5.410250 31 C 4.375694 4.264062 5.336799 12.506185 4.771165 32 H 2.094341 2.144582 6.878302 10.883397 1.077380 33 H 3.224491 2.146679 6.089724 12.471087 3.140215 34 H 3.489388 5.407938 1.967708 8.146240 4.735047 35 H 5.065455 5.869306 3.314985 10.914991 6.008311 36 H 7.344488 8.953381 3.340411 7.705259 8.576497 37 H 7.610605 9.502738 4.075148 5.620156 8.843962 38 H 8.828976 10.891501 5.825489 3.482320 10.005495 39 H 7.090510 9.349132 4.862101 3.484374 8.221759 40 H 5.507978 7.693247 2.492083 5.632723 6.770325 41 H 3.959303 4.911727 4.922406 10.755404 4.542921 42 H 6.473430 5.757277 8.248438 14.921765 6.350143 43 H 6.046256 5.200245 7.413646 14.632971 6.069678 44 H 3.282810 3.900797 3.764386 10.636350 4.106706 45 H 2.614770 4.194880 2.694363 8.932856 3.811808 46 H 5.622795 7.071654 2.925216 9.532028 6.709879 47 H 6.653380 7.842075 3.442703 10.484564 7.719401 48 H 5.883881 6.795905 4.133226 11.228398 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437205 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865803 3.896834 2.549847 1.529051 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477746 17 C 7.055131 4.644116 4.772837 3.903955 4.683454 18 C 6.702961 4.263325 4.239465 3.656737 4.326433 19 C 10.730755 8.837662 8.883715 8.882131 9.192001 20 C 7.543915 5.242772 5.251222 4.912998 5.438420 21 C 8.528467 6.307839 6.508909 6.130991 6.725988 22 C 9.482952 7.379775 7.568369 7.321348 7.829927 23 C 9.563833 7.549705 7.587108 7.508777 7.869170 24 C 8.700087 6.689654 6.544540 6.558743 6.808047 25 C 7.654363 5.489438 5.290315 5.200555 5.507860 26 C 3.286683 2.527581 1.516864 2.516092 3.004559 27 C 4.015934 3.635036 2.525563 3.555352 3.568934 28 C 4.597006 4.770498 3.793369 4.696418 4.573075 29 C 4.611656 5.105915 4.334036 5.072246 5.081576 30 C 3.982523 4.384339 3.832071 4.406297 4.702606 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120727 6.636844 7.565521 33 H 1.077258 2.824836 3.698108 4.708375 5.895247 34 H 4.697014 2.633774 1.919648 2.483453 3.013866 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920450 5.584569 5.822664 4.937016 5.689079 37 H 8.702471 6.484979 6.814025 6.306306 7.010539 38 H 10.308092 8.251578 8.534810 8.253745 8.806338 39 H 9.005137 7.135543 6.874243 7.026168 7.143383 40 H 7.113707 4.984628 4.556753 4.566840 4.735427 41 H 4.521884 3.892940 2.721754 3.781077 3.655997 42 H 5.435038 6.152909 5.413376 6.115615 6.037958 43 H 4.440119 5.042629 4.676277 5.094723 5.453748 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845420 4.211856 46 H 6.180244 4.173883 2.771187 2.157545 1.088315 47 H 6.752928 4.686624 3.498718 2.163835 1.088398 48 H 5.817104 4.236182 2.805009 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192117 5.723857 10.261831 6.736603 27 C 4.828743 7.189089 6.532469 10.539370 7.366107 28 C 6.072040 8.467758 7.876905 11.882596 8.742261 29 C 6.522583 8.911159 8.508711 12.903265 9.519748 30 C 5.828404 8.133699 7.910524 12.685555 9.047989 31 C 4.499299 6.780691 6.560071 11.429133 7.715335 32 H 7.056273 8.494444 7.725605 10.095608 8.029955 33 H 5.475623 7.186621 7.019948 11.443371 8.012834 34 H 2.475523 4.219756 3.209159 7.091234 3.807376 35 H 2.117477 4.259317 4.326533 9.774638 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719395 2.721823 4.570813 2.155593 38 H 6.851586 5.051159 4.634888 2.667019 3.396711 39 H 6.157443 5.875623 4.619384 2.667692 3.397125 40 H 3.755720 4.031657 2.676574 4.580873 2.144141 41 H 4.849160 7.104815 6.271745 9.807035 6.924372 42 H 7.579829 9.970924 9.580755 13.925773 10.588264 43 H 6.473446 8.682417 8.600892 13.557689 9.809168 44 H 3.045361 4.662963 4.600190 9.537730 5.744861 45 H 2.630113 3.928200 3.453824 7.855904 4.313822 46 H 2.745220 4.783693 4.141537 8.473309 5.015202 47 H 2.699294 4.527040 4.395819 9.380703 5.560380 48 H 3.427760 5.713933 5.375393 10.150826 6.475437 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002527 7.889290 6.678367 27 C 8.708333 9.621387 9.373707 8.144678 7.051945 28 C 10.085282 11.002938 10.737471 9.490124 8.418090 29 C 10.820776 11.835256 11.697756 10.510045 9.360671 30 C 10.278910 11.387222 11.410101 10.320395 9.088991 31 C 8.922693 10.050318 10.128468 9.088331 7.828927 32 H 8.952140 9.515704 9.234428 8.341263 7.701122 33 H 8.978935 10.029595 10.217195 9.383679 8.255860 34 H 5.152246 6.030215 5.847305 4.707384 3.523104 35 H 6.801951 8.063856 8.378090 7.511905 6.140011 36 H 2.910547 4.235535 5.267110 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289008 9.090314 8.710357 7.424904 6.429669 42 H 11.895410 12.901252 12.738029 11.530910 10.401181 43 H 10.988957 12.147510 12.255283 11.215614 9.954357 44 H 6.706760 7.877228 8.208393 7.448756 6.200854 45 H 5.307365 6.354004 6.568942 5.799459 4.633527 46 H 6.364336 7.339620 7.212849 6.060819 4.841148 47 H 6.750112 7.894852 8.043392 7.082250 5.781769 48 H 7.781484 8.868900 8.852934 7.736305 6.466752 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146377 5.145849 5.725104 6.274693 6.269735 33 H 3.384806 4.294032 4.722369 4.435478 3.549165 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235085 8.257736 9.529632 9.937883 9.111969 37 H 8.324815 9.154253 10.513468 11.134156 10.469990 38 H 10.034884 10.648201 12.030628 12.830817 12.334610 39 H 8.106743 8.179954 9.477243 10.591419 10.541775 40 H 5.850914 6.104236 7.452413 8.450291 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897037 4.195364 5.173841 5.234494 4.261354 45 H 3.443954 4.433384 5.669108 6.124921 5.452026 46 H 3.360034 3.612588 4.717630 5.485755 5.324494 47 H 3.996325 4.612012 5.523560 5.913392 5.448320 48 H 2.664188 3.039424 3.796010 4.215337 3.950252 31 32 33 34 35 31 C 0.000000 32 H 5.728755 0.000000 33 H 2.925677 4.152312 0.000000 34 H 4.416534 5.378315 5.239258 0.000000 35 H 2.802888 7.007243 4.400761 3.492129 0.000000 36 H 7.762242 9.341107 8.022030 5.255933 5.199294 37 H 9.095773 9.397556 9.049939 5.698991 6.827654 38 H 10.983212 10.334210 10.833388 7.059753 8.936287 39 H 9.382308 8.349390 9.757042 4.968038 8.038921 40 H 7.071530 7.170812 7.728606 2.697901 5.585440 41 H 3.358203 5.068185 4.992389 3.153525 4.414105 42 H 3.376697 6.959533 5.209114 6.904069 5.946089 43 H 2.129267 6.949391 3.779312 6.532674 4.528907 44 H 2.970167 5.152672 2.544667 3.532864 2.452071 45 H 4.131226 4.678883 3.707850 2.392769 3.254883 46 H 4.353086 7.437957 6.386783 2.556848 3.053973 47 H 4.501028 8.581269 6.690927 3.842501 2.509432 48 H 3.199720 7.599720 5.770364 3.655804 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687326 2.449923 0.000000 39 H 6.302859 4.943190 4.290755 0.000000 40 H 4.767169 4.285360 4.942161 2.466542 0.000000 41 H 8.178065 8.845862 10.140850 7.356130 5.430053 42 H 10.993064 12.212214 13.901572 11.573622 9.471838 43 H 9.607845 11.095333 13.061153 11.490830 9.186495 44 H 5.523311 6.715903 8.683777 7.987777 5.781793 45 H 4.825196 5.497298 7.203561 6.323067 4.276937 46 H 5.801274 6.804480 8.360277 6.285648 3.968347 47 H 5.430149 6.938941 8.819486 7.495870 5.128451 48 H 6.718479 8.073492 9.858015 7.989823 5.623866 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373239 6.437564 6.188006 4.651100 4.329901 47 H 4.721967 6.816991 6.074836 4.767969 4.905319 48 H 3.316988 5.104597 4.705755 4.427633 4.775931 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769054017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370581949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000029 0.000025 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3161 436. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000004753 0.000001679 2 9 0.000002576 0.000003796 0.000001721 3 9 -0.000001824 -0.000001822 -0.000001123 4 8 -0.000000751 -0.000001297 -0.000000634 5 7 0.000004018 -0.000000660 -0.000000052 6 7 0.000003982 -0.000003109 -0.000000281 7 7 0.000006492 -0.000002514 0.000000097 8 7 -0.000001553 0.000001152 0.000000129 9 7 -0.000003504 -0.000006633 -0.000002913 10 6 0.000005252 -0.000003975 -0.000000622 11 6 0.000005258 -0.000000962 0.000000722 12 6 0.000002563 0.000000154 0.000000585 13 6 0.000000028 0.000001065 0.000000161 14 6 -0.000000899 0.000002644 0.000000746 15 6 -0.000003315 0.000003028 0.000000738 16 6 -0.000000379 0.000002489 0.000000857 17 6 -0.000000414 0.000003183 0.000000967 18 6 -0.000000956 0.000001310 0.000000392 19 6 -0.000002742 -0.000005340 -0.000002419 20 6 -0.000001500 -0.000000412 -0.000000397 21 6 -0.000000919 -0.000000329 -0.000000296 22 6 -0.000001281 -0.000001977 -0.000001001 23 6 -0.000002680 -0.000003567 -0.000001618 24 6 -0.000003057 -0.000003786 -0.000001734 25 6 -0.000002660 -0.000002143 -0.000001138 26 6 0.000000361 0.000000954 0.000000473 27 6 -0.000000892 -0.000000589 -0.000000302 28 6 -0.000001327 -0.000000222 0.000000076 29 6 0.000000350 0.000001204 0.000000321 30 6 0.000001400 0.000002545 0.000001152 31 6 0.000001272 0.000002369 0.000001158 32 1 0.000005602 -0.000005597 -0.000001169 33 1 0.000005868 0.000000919 0.000001341 34 1 -0.000001063 -0.000000997 -0.000000542 35 1 -0.000000099 0.000004111 0.000001475 36 1 -0.000000017 0.000003896 0.000001388 37 1 -0.000000104 0.000001043 0.000000361 38 1 -0.000000947 -0.000001818 -0.000000813 39 1 -0.000003902 -0.000005084 -0.000002436 40 1 -0.000003027 -0.000002204 -0.000001290 41 1 -0.000001756 -0.000001722 -0.000000921 42 1 0.000000119 0.000001261 0.000000504 43 1 0.000002239 0.000003812 0.000001720 44 1 0.000003502 0.000002096 0.000001187 45 1 0.000002584 -0.000000007 0.000000429 46 1 -0.000004195 0.000001604 -0.000000170 47 1 -0.000004158 0.000004277 0.000000928 48 1 -0.000003460 0.000003102 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000072 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.73D-11 DEPred=-3.12D-11 R=-8.75D-01 Trust test=-8.75D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.40751543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48547 0.51453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 -0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 -0.00000 -0.00000 1.93945 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91679 0.00000 0.00000 -0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A50 2.07554 -0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 0.00000 -0.00000 0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A55 2.10017 -0.00000 -0.00000 0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 -0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 0.00000 2.09292 A62 2.10020 -0.00000 -0.00000 0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 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-0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.629254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102059 6.705072 2 9 0 -1.702569 11.028469 3.033272 3 9 0 2.318835 9.176361 -0.076738 4 8 0 1.178286 8.316402 4.488234 5 7 0 1.080207 11.285399 4.982138 6 7 0 2.363781 11.070279 5.335507 7 7 0 2.163354 13.021393 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013465 12.030600 10 6 0 2.969191 12.138485 4.854034 11 6 0 0.981868 12.445089 4.312206 12 6 0 0.046740 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259686 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170219 7.374771 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524355 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275963 10.079604 22 6 0 0.688117 5.664686 10.935349 23 6 0 1.889299 5.153226 10.433612 24 6 0 2.179050 5.260877 9.070840 25 6 0 1.273957 5.871882 8.223257 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220316 9.175153 1.993051 28 6 0 1.315268 9.632003 0.691718 29 6 0 0.419271 10.535672 0.152276 30 6 0 -0.609692 11.000303 0.959592 31 6 0 -0.701805 10.541715 2.258277 32 1 0 4.029096 12.288375 4.976020 33 1 0 0.044318 12.819363 3.936172 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972553 4.124022 36 1 0 -2.727212 7.231665 8.980911 37 1 0 -1.123455 6.681993 10.483723 38 1 0 0.467952 5.586128 11.989917 39 1 0 3.106855 4.864859 8.684384 40 1 0 1.491715 5.950111 7.168675 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529070 10.867676 -0.869146 43 1 0 -1.335774 11.712374 0.596525 44 1 0 -0.907783 10.831033 5.207136 45 1 0 0.197766 9.919858 6.242131 46 1 0 -0.407920 6.452239 3.720861 47 1 0 -2.174124 6.514480 3.626850 48 1 0 -1.195176 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783236 0.000000 5 N 5.381511 3.407042 5.619116 3.011395 0.000000 6 N 6.197999 4.673032 5.734225 3.115623 1.348595 7 N 7.487629 4.506755 5.763461 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522060 9 N 9.328763 12.570256 13.221960 9.008061 10.429963 10 C 7.361437 5.135431 5.788752 4.236681 2.076638 11 C 6.298625 3.293735 5.633373 4.137103 1.342893 12 C 3.966385 2.905167 5.892345 2.415087 1.442020 13 C 3.993399 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789479 2.437135 3.822977 15 C 3.753257 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475707 4.993800 5.949928 18 C 2.538531 6.273897 8.763288 4.101126 5.465132 19 C 8.172122 11.460046 12.314804 7.979497 9.425328 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860208 6.111155 7.261946 22 C 6.060153 9.845221 11.672924 6.988359 8.196759 23 C 6.749431 10.108662 11.262219 6.771909 8.244801 24 C 6.283862 9.207839 9.951318 5.598039 7.363409 25 C 4.971695 7.898484 8.994513 4.464889 6.312571 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343240 2.639158 3.661613 28 C 7.502471 4.066980 1.343607 4.020336 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932190 30 C 6.831204 2.344210 3.602362 4.780325 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338870 32 H 8.279849 6.181716 6.175758 4.913412 3.114795 33 H 6.212966 2.659726 5.877783 4.676250 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050927 6.849772 37 H 4.411150 8.645024 11.383960 6.626854 7.504326 38 H 6.754000 10.702884 12.724767 8.014626 9.053480 39 H 7.106637 9.646540 9.796289 5.765432 7.683571 40 H 4.914379 7.286613 7.974260 3.589197 5.780621 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586834 5.969254 5.892009 43 H 7.266498 2.557342 4.498978 5.744434 5.025224 44 H 3.697064 2.323004 6.408457 3.345426 2.051628 45 H 3.623214 3.890638 6.706700 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211983 47 H 3.539175 4.577204 6.402253 3.902250 5.932043 48 H 4.648323 3.725418 4.679273 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009843 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857516 0.000000 11 C 2.201574 1.318223 5.760063 11.721282 2.082555 12 C 2.439447 3.586973 3.289166 9.912108 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287267 6.727853 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457468 8.095972 2.300788 7.744513 7.710886 18 C 5.734996 7.614981 1.376318 6.843998 7.039712 19 C 8.877293 11.092834 6.465356 1.159306 9.986808 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218140 9.248095 3.729225 4.819468 8.471411 22 C 7.961565 10.073538 4.867495 3.501175 9.170374 23 C 7.824790 10.033382 5.070903 2.586476 9.005093 24 C 6.909123 9.155125 4.228731 3.501991 8.106001 25 C 6.045672 8.245118 2.849338 4.821079 7.314082 26 C 3.629068 4.166224 4.411393 11.314360 4.264334 27 C 4.008868 4.540350 5.169765 11.529889 4.474944 28 C 4.973207 4.961103 6.512328 12.854690 5.132523 29 C 5.561727 5.071186 7.179929 13.913671 5.583694 30 C 5.291036 4.729134 6.659035 13.743796 5.410225 31 C 4.375676 4.264054 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878297 10.883371 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489380 5.407938 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344531 8.953411 3.340411 7.705257 8.576538 37 H 7.610650 9.502766 4.075149 5.620155 8.844007 38 H 8.829001 10.891508 5.825490 3.482319 10.005518 39 H 7.090443 9.349066 4.862102 3.484375 8.221689 40 H 5.507914 7.693191 2.492084 5.632723 6.770264 41 H 3.959283 4.911733 4.922411 10.755420 4.542908 42 H 6.473401 5.757266 8.248441 14.921771 6.350113 43 H 6.046234 5.200229 7.413644 14.632963 6.069652 44 H 3.282811 3.900795 3.764369 10.636314 4.106706 45 H 2.614776 4.194881 2.694346 8.932819 3.811812 46 H 5.622783 7.071652 2.925237 9.532067 6.709869 47 H 6.653374 7.842078 3.442711 10.484588 7.719397 48 H 5.883876 6.795911 4.133239 11.228431 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499575 2.477745 17 C 7.055147 4.644133 4.772846 3.903955 4.683445 18 C 6.702958 4.263323 4.239467 3.656739 4.326437 19 C 10.730718 8.837634 8.883710 8.882136 9.192026 20 C 7.543901 5.242760 5.251221 4.913000 5.438432 21 C 8.528466 6.307839 6.508914 6.130993 6.725994 22 C 9.482941 7.379766 7.568372 7.321351 7.829939 23 C 9.563802 7.549680 7.587103 7.508782 7.869192 24 C 8.700042 6.689616 6.544529 6.558747 6.808076 25 C 7.654325 5.489403 5.290305 5.200559 5.507886 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013872 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920471 5.584590 5.822674 4.937015 5.689067 37 H 8.702487 6.484994 6.814037 6.306308 7.010537 38 H 10.308089 8.251576 8.534816 8.253748 8.806347 39 H 9.005076 7.135495 6.874226 7.026173 7.143419 40 H 7.113655 4.984580 4.556734 4.566846 4.735462 41 H 4.521897 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261829 6.736604 27 C 4.828744 7.189095 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876910 11.882605 8.742267 29 C 6.522585 8.911164 8.508714 12.903269 9.519752 30 C 5.828406 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560072 11.429126 7.715333 32 H 7.056280 8.494482 7.725620 10.095586 8.029960 33 H 5.475624 7.186629 7.019940 11.443329 8.012815 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271753 9.807049 6.924381 42 H 7.579832 9.970928 9.580758 13.925778 10.588268 43 H 6.473447 8.682421 8.600892 13.557682 9.809165 44 H 3.045360 4.662975 4.600183 9.537697 5.744844 45 H 2.630118 3.928224 3.453823 7.855869 4.313806 46 H 2.745224 4.783692 4.141551 8.473347 5.015225 47 H 2.699288 4.527018 4.395815 9.380724 5.560385 48 H 3.427760 5.713924 5.375398 10.150855 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678361 27 C 8.708344 9.621398 9.373714 8.144680 7.051946 28 C 10.085292 11.002949 10.737479 9.490128 8.418093 29 C 10.820784 11.835263 11.697760 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952170 9.515724 9.234414 8.341219 7.701086 33 H 8.978924 10.029574 10.217159 9.383635 8.255823 34 H 5.152259 6.030226 5.847308 4.707378 3.523097 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710370 7.424911 6.429674 42 H 11.895417 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255277 11.215605 9.954350 44 H 6.706751 7.877212 8.208363 7.448717 6.200819 45 H 5.307365 6.353993 6.568911 5.799412 4.633483 46 H 6.364354 7.339644 7.212883 6.060860 4.841187 47 H 6.750108 7.894855 8.043410 7.082278 5.781795 48 H 7.781493 8.868915 8.852960 7.736338 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145824 5.725069 6.274656 6.269703 33 H 3.384829 4.294061 4.722400 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257742 9.529637 9.937888 9.111974 37 H 8.324826 9.154267 10.513481 11.134166 10.469996 38 H 10.034891 10.648215 12.030642 12.830826 12.334613 39 H 8.106733 8.179952 9.477245 10.591417 10.541765 40 H 5.850902 6.104231 7.452411 8.450288 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341155 8.022040 5.255946 5.199292 37 H 9.095779 9.397611 9.049941 5.699010 6.827651 38 H 10.983214 10.334245 10.833373 7.059767 8.936284 39 H 9.382294 8.349317 9.756987 4.968025 8.038922 40 H 7.071518 7.170748 7.728561 2.697880 5.585442 41 H 3.358203 5.068163 4.992417 3.153526 4.414106 42 H 3.376697 6.959492 5.209141 6.904069 5.946091 43 H 2.129267 6.949359 3.779328 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131226 4.678889 3.707846 2.392761 3.254887 46 H 4.353083 7.437944 6.386794 2.556853 3.053972 47 H 4.501037 8.581262 6.690942 3.842502 2.509435 48 H 3.199726 7.599713 5.770386 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140869 7.356133 5.430050 42 H 10.993069 12.212224 13.901582 11.573622 9.471837 43 H 9.607850 11.095336 13.061152 11.490817 9.186486 44 H 5.523328 6.715908 8.683766 7.987729 5.781749 45 H 4.825225 5.497318 7.203559 6.323007 4.276877 46 H 5.801271 6.804489 8.360298 6.285697 3.968396 47 H 5.430122 6.938924 8.819484 7.495909 5.128490 48 H 6.718466 8.073492 9.858026 7.989864 5.623903 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769470511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370998472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000020 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004753 0.000001654 2 9 0.000002565 0.000003760 0.000001735 3 9 -0.000002049 -0.000001714 -0.000000943 4 8 -0.000000882 -0.000001092 -0.000000516 5 7 0.000004184 -0.000001022 0.000000238 6 7 0.000003728 -0.000003034 -0.000000509 7 7 0.000006351 -0.000002364 -0.000000024 8 7 -0.000001398 0.000001035 0.000000111 9 7 -0.000003401 -0.000006662 -0.000002937 10 6 0.000005339 -0.000004135 -0.000000457 11 6 0.000005294 -0.000000892 0.000000713 12 6 0.000002648 0.000000548 0.000000608 13 6 0.000000268 0.000000802 0.000000295 14 6 -0.000000947 0.000002704 0.000000839 15 6 -0.000003301 0.000002953 0.000000525 16 6 -0.000000653 0.000002609 0.000000865 17 6 -0.000000343 0.000003244 0.000001129 18 6 -0.000000970 0.000001317 0.000000240 19 6 -0.000002884 -0.000005352 -0.000002299 20 6 -0.000001491 -0.000000401 -0.000000412 21 6 -0.000000931 -0.000000297 -0.000000237 22 6 -0.000001401 -0.000001904 -0.000000880 23 6 -0.000002545 -0.000003615 -0.000001730 24 6 -0.000003080 -0.000003765 -0.000001859 25 6 -0.000002600 -0.000002148 -0.000001170 26 6 0.000000287 0.000000858 0.000000326 27 6 -0.000000957 -0.000000486 -0.000000305 28 6 -0.000000916 -0.000000366 -0.000000221 29 6 0.000000215 0.000001167 0.000000414 30 6 0.000001337 0.000002593 0.000001124 31 6 0.000001381 0.000002353 0.000001177 32 1 0.000005622 -0.000005593 -0.000001125 33 1 0.000005852 0.000000835 0.000001206 34 1 -0.000001082 -0.000000990 -0.000000547 35 1 -0.000000042 0.000004094 0.000001457 36 1 -0.000000076 0.000003894 0.000001401 37 1 -0.000000089 0.000001038 0.000000358 38 1 -0.000000941 -0.000001816 -0.000000803 39 1 -0.000003907 -0.000005119 -0.000002436 40 1 -0.000003061 -0.000002227 -0.000001265 41 1 -0.000001792 -0.000001722 -0.000000916 42 1 0.000000129 0.000001268 0.000000465 43 1 0.000002244 0.000003812 0.000001704 44 1 0.000003493 0.000001972 0.000001258 45 1 0.000002594 0.000000037 0.000000383 46 1 -0.000004209 0.000001599 -0.000000109 47 1 -0.000004147 0.000004346 0.000000892 48 1 -0.000003450 0.000003123 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006662 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.86D-11 DEPred=-2.63D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.20784939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.265362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902055 8.102087 6.705083 2 9 0 -1.702579 11.028457 3.033256 3 9 0 2.318850 9.176360 -0.076726 4 8 0 1.178290 8.316421 4.488246 5 7 0 1.080192 11.285413 4.982140 6 7 0 2.363760 11.070306 5.335536 7 7 0 2.163342 13.021403 4.213836 8 7 0 -0.479514 7.325988 6.511639 9 7 0 3.574651 4.013421 12.030579 10 6 0 2.969172 12.138509 4.854061 11 6 0 0.981858 12.445093 4.312190 12 6 0 0.046725 10.313291 5.239718 13 6 0 0.063703 9.133623 4.237823 14 6 0 -1.257050 8.317690 4.394704 15 6 0 -1.259671 7.087757 3.486270 16 6 0 -1.426510 7.894098 5.823191 17 6 0 -2.170207 7.374799 8.071382 18 6 0 -0.876672 7.028134 7.795305 19 6 0 2.819453 4.524322 11.314585 20 6 0 0.069481 6.386038 8.712873 21 6 0 -0.207120 6.275985 10.079608 22 6 0 0.688133 5.664698 10.935349 23 6 0 1.889297 5.153205 10.433602 24 6 0 2.179033 5.260835 9.070824 25 6 0 1.273943 5.871850 8.223246 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220323 9.175157 1.993058 28 6 0 1.315277 9.631999 0.691723 29 6 0 0.419275 10.535657 0.152271 30 6 0 -0.609695 11.000286 0.959581 31 6 0 -0.701809 10.541706 2.258268 32 1 0 4.029075 12.288408 4.976065 33 1 0 0.044313 12.819355 3.936131 34 1 0 0.998556 7.859085 5.327157 35 1 0 -2.084889 8.972547 4.124017 36 1 0 -2.727196 7.231703 8.980926 37 1 0 -1.123422 6.682040 10.483734 38 1 0 0.467980 5.586156 11.989920 39 1 0 3.106824 4.864791 8.684361 40 1 0 1.491688 5.950063 7.168660 41 1 0 1.938789 8.470475 2.379806 42 1 0 0.529075 10.867655 -0.869153 43 1 0 -1.335781 11.712348 0.596506 44 1 0 -0.907800 10.831042 5.207122 45 1 0 0.197745 9.919876 6.242131 46 1 0 -0.407903 6.452240 3.720876 47 1 0 -2.174107 6.514473 3.626852 48 1 0 -1.195155 7.385547 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846102 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648605 4.215631 4.783236 0.000000 5 N 5.381486 3.407050 5.619120 3.011390 0.000000 6 N 6.197967 4.673046 5.734251 3.115626 1.348594 7 N 7.487606 4.506768 5.763460 4.814820 2.185673 8 N 2.551168 5.225257 7.393326 2.797032 4.522068 9 N 9.328763 12.570270 13.221944 9.008059 10.429989 10 C 7.361406 5.135446 5.788774 4.236678 2.076638 11 C 6.298605 3.293742 5.633360 4.137091 1.342893 12 C 3.966362 2.905168 5.892346 2.415086 1.442020 13 C 3.993389 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753272 3.991304 5.464707 2.908131 5.033180 16 C 1.731539 4.205254 7.104995 2.957266 4.300225 17 C 1.712111 6.241043 9.475702 4.993791 5.949909 18 C 2.538531 6.273900 8.763282 4.101121 5.465129 19 C 8.172122 11.460060 12.314790 7.979495 9.425352 20 C 3.975685 7.546543 9.492240 4.775282 6.240496 21 C 4.688789 8.629801 10.860195 6.111143 7.261936 22 C 6.060154 9.845227 11.672909 6.988349 8.196758 23 C 6.749431 10.108674 11.262206 6.771907 8.244821 24 C 6.283861 9.207856 9.951310 5.598045 7.363446 25 C 4.971693 7.898498 8.994507 4.464896 6.312604 26 C 5.203091 2.364142 3.615168 2.348882 2.871536 27 C 6.352060 3.613875 2.343239 2.639158 3.661615 28 C 7.502468 4.066980 1.343607 4.020336 4.603990 29 C 7.739047 3.611813 2.347022 4.929685 4.932198 30 C 6.831199 2.344210 3.602362 4.780325 4.372413 31 C 5.528742 1.356124 4.054720 3.668715 3.338877 32 H 8.279816 6.181734 6.175792 4.913412 3.114795 33 H 6.212954 2.659724 5.877751 4.676233 2.126066 34 H 4.143972 4.754265 5.716672 0.972230 3.444623 35 H 2.843829 2.358535 6.089393 3.348358 4.012911 36 H 2.442868 7.130214 10.549187 6.050918 6.849749 37 H 4.411153 8.645021 11.383944 6.626836 7.504298 38 H 6.754002 10.702887 12.724749 8.014611 9.053470 39 H 7.106635 9.646561 9.796284 5.765447 7.683624 40 H 4.914376 7.286631 7.974259 3.589218 5.780671 41 H 6.502116 4.497759 2.584041 2.246689 3.928512 42 H 8.762995 4.498326 2.586835 5.969254 5.892018 43 H 7.266493 2.557342 4.498978 5.744434 5.025235 44 H 3.697044 2.323003 6.408455 3.345425 2.051628 45 H 3.623182 3.890637 6.706703 2.570730 2.056934 46 H 4.224723 4.805286 5.410896 2.565158 5.211984 47 H 3.539200 4.577199 6.402250 3.902253 5.932043 48 H 4.648337 3.725415 4.679268 3.269538 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685981 0.000000 9 N 9.802524 12.009871 7.607105 0.000000 10 C 1.318864 1.356006 6.148281 10.857535 0.000000 11 C 2.201574 1.318223 5.760072 11.721313 2.082555 12 C 2.439447 3.586973 3.289178 9.912134 3.467110 13 C 3.200934 4.418585 2.955143 9.963446 4.225026 14 C 4.644601 5.818652 2.463625 10.008928 5.715822 15 C 5.692955 6.888725 3.133409 10.287245 6.727857 16 C 4.969129 6.462687 1.301350 8.865829 6.186781 17 C 6.457436 8.095953 2.300788 7.744513 7.710857 18 C 5.734982 7.614978 1.376318 6.843998 7.039700 19 C 8.877308 11.092859 6.465355 1.159306 9.986824 20 C 6.213895 8.285751 2.455674 5.377982 7.509299 21 C 7.218113 9.248083 3.729224 4.819468 8.471385 22 C 7.961547 10.073534 4.867493 3.501175 9.170356 23 C 7.824799 10.033401 5.070902 2.586476 9.005104 24 C 6.909157 9.155162 4.228730 3.501991 8.106036 25 C 6.045702 8.245151 2.849338 4.821079 7.314112 26 C 3.629086 4.166225 4.411394 11.314362 4.264348 27 C 4.008890 4.540347 5.169762 11.529882 4.474960 28 C 4.973233 4.961105 6.512326 12.854682 5.132545 29 C 5.561754 5.071195 7.179928 13.913668 5.583721 30 C 5.291061 4.729147 6.659036 13.743799 5.410251 31 C 4.375695 4.264064 5.336798 12.506185 4.771166 32 H 2.094341 2.144582 6.878297 10.883384 1.077380 33 H 3.224491 2.146679 6.089722 12.471080 3.140215 34 H 3.489383 5.407934 1.967709 8.146242 4.735042 35 H 5.065456 5.869308 3.314984 10.914991 6.008312 36 H 7.344493 8.953387 3.340411 7.705258 8.576502 37 H 7.610601 9.502734 4.075147 5.620156 8.843959 38 H 8.828970 10.891494 5.825489 3.482320 10.005488 39 H 7.090500 9.349122 4.862102 3.484374 8.221748 40 H 5.507971 7.693241 2.492084 5.632723 6.770317 41 H 3.959301 4.911725 4.922407 10.755408 4.542918 42 H 6.473430 5.757277 8.248439 14.921767 6.350143 43 H 6.046257 5.200247 7.413646 14.632971 6.069680 44 H 3.282809 3.900797 3.764385 10.636346 4.106706 45 H 2.614770 4.194880 2.694359 8.932851 3.811808 46 H 5.622791 7.071649 2.925222 9.532037 6.709874 47 H 6.653379 7.842076 3.442702 10.484564 7.719401 48 H 5.883884 6.795908 4.133230 11.228406 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437204 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865804 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477745 17 C 7.055135 4.644120 4.772839 3.903955 4.683452 18 C 6.702960 4.263325 4.239465 3.656738 4.326433 19 C 10.730746 8.837658 8.883715 8.882133 9.192006 20 C 7.543912 5.242771 5.251222 4.912998 5.438422 21 C 8.528463 6.307837 6.508909 6.130991 6.725990 22 C 9.482946 7.379772 7.568369 7.321348 7.829930 23 C 9.563826 7.549701 7.587107 7.508778 7.869174 24 C 8.700080 6.689650 6.544541 6.558744 6.808052 25 C 7.654358 5.489435 5.290316 5.200557 5.507864 26 C 3.286683 2.527581 1.516864 2.516092 3.004559 27 C 4.015933 3.635035 2.525563 3.555352 3.568934 28 C 4.597005 4.770497 3.793369 4.696418 4.573076 29 C 4.611656 5.105914 4.334036 5.072246 5.081578 30 C 3.982524 4.384339 3.832071 4.406298 4.702607 31 C 3.267448 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120727 6.636843 7.565519 33 H 1.077258 2.824837 3.698109 4.708377 5.895249 34 H 4.697011 2.633772 1.919648 2.483454 3.013868 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920456 5.584573 5.822666 4.937016 5.689076 37 H 8.702467 6.484977 6.814024 6.306306 7.010540 38 H 10.308086 8.251575 8.534809 8.253745 8.806341 39 H 9.005129 7.135540 6.874243 7.026170 7.143389 40 H 7.113703 4.984625 4.556754 4.566843 4.735432 41 H 4.521882 3.892939 2.721754 3.781077 3.655998 42 H 5.435038 6.152908 5.413376 6.115615 6.037959 43 H 4.440121 5.042629 4.676277 5.094724 5.453749 44 H 2.641377 1.086391 2.182793 2.664382 4.134891 45 H 3.273565 1.087388 2.157176 2.845420 4.211856 46 H 6.180241 4.173881 2.771185 2.157545 1.088315 47 H 6.752930 4.686624 3.498718 2.163835 1.088398 48 H 5.817107 4.236184 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261831 6.736604 27 C 4.828743 7.189090 6.532470 10.539372 7.366108 28 C 6.072040 8.467758 7.876905 11.882598 8.742261 29 C 6.522584 8.911160 8.508712 12.903266 9.519749 30 C 5.828405 8.133701 7.910525 12.685555 9.047990 31 C 4.499299 6.780692 6.560072 11.429133 7.715335 32 H 7.056272 8.494447 7.725603 10.095596 8.029950 33 H 5.475625 7.186626 7.019949 11.443363 8.012832 34 H 2.475525 4.219759 3.209161 7.091235 3.807378 35 H 2.117476 4.259316 4.326532 9.774638 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934008 37 H 4.825101 2.719395 2.721822 4.570813 2.155593 38 H 6.851586 5.051159 4.634888 2.667019 3.396711 39 H 6.157444 5.875622 4.619384 2.667692 3.397125 40 H 3.755721 4.031657 2.676574 4.580873 2.144141 41 H 4.849160 7.104816 6.271746 9.807038 6.924373 42 H 7.579830 9.970925 9.580755 13.925774 10.588265 43 H 6.473446 8.682418 8.600893 13.557689 9.809168 44 H 3.045363 4.662968 4.600192 9.537727 5.744861 45 H 2.630112 3.928203 3.453823 7.855900 4.313819 46 H 2.745222 4.783695 4.141542 8.473318 5.015209 47 H 2.699291 4.527033 4.395814 9.380703 5.560377 48 H 3.427760 5.713931 5.375394 10.150833 6.475440 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002527 7.889291 6.678368 27 C 8.708334 9.621388 9.373708 8.144680 7.051947 28 C 10.085282 11.002939 10.737472 9.490126 8.418092 29 C 10.820776 11.835257 11.697757 10.510047 9.360673 30 C 10.278910 11.387221 11.410101 10.320396 9.088992 31 C 8.922693 10.050317 10.128467 9.088331 7.828927 32 H 8.952135 9.515697 9.234418 8.341252 7.701113 33 H 8.978932 10.029590 10.217189 9.383673 8.255857 34 H 5.152247 6.030216 5.847306 4.707385 3.523105 35 H 6.801950 8.063854 8.378089 7.511906 6.140012 36 H 2.910547 4.235534 5.267109 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289009 9.090316 8.710360 7.424906 6.429671 42 H 11.895410 12.901252 12.738030 11.530912 10.401183 43 H 10.988956 12.147509 12.255282 11.215615 9.954358 44 H 6.706758 7.877226 8.208390 7.448754 6.200853 45 H 5.307362 6.354000 6.568937 5.799455 4.633523 46 H 6.364343 7.339628 7.212857 6.060827 4.841156 47 H 6.750109 7.894850 8.043391 7.082250 5.781768 48 H 7.781487 8.868904 8.852940 7.736312 6.466758 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146376 5.145847 5.725102 6.274693 6.269736 33 H 3.384808 4.294032 4.722370 4.435479 3.549168 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876130 4.948628 4.037522 36 H 7.235087 8.257737 9.529633 9.937884 9.111971 37 H 8.324815 9.154253 10.513467 11.134155 10.469988 38 H 10.034883 10.648201 12.030628 12.830817 12.334609 39 H 8.106744 8.179956 9.477246 10.591422 10.541776 40 H 5.850915 6.104238 7.452415 8.450294 8.274855 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360030 3.612583 4.717625 5.485751 5.324490 47 H 3.996328 4.612015 5.523564 5.913398 5.448325 48 H 2.664191 3.039430 3.796015 4.215341 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728756 0.000000 33 H 2.925681 4.152312 0.000000 34 H 4.416534 5.378309 5.239257 0.000000 35 H 2.802889 7.007244 4.400765 3.492130 0.000000 36 H 7.762244 9.341112 8.022036 5.255936 5.199294 37 H 9.095771 9.397552 9.049936 5.698992 6.827652 38 H 10.983211 10.334202 10.833382 7.059754 8.936286 39 H 9.382309 8.349377 9.757036 4.968039 8.038922 40 H 7.071532 7.170803 7.728603 2.697902 5.585442 41 H 3.358203 5.068181 4.992389 3.153524 4.414106 42 H 3.376697 6.959533 5.209115 6.904068 5.946090 43 H 2.129267 6.949393 3.779315 6.532674 4.528908 44 H 2.970166 5.152672 2.544666 3.532864 2.452072 45 H 4.131226 4.678883 3.707850 2.392768 3.254882 46 H 4.353083 7.437952 6.386782 2.556849 3.053973 47 H 4.501032 8.581268 6.690933 3.842500 2.509434 48 H 3.199721 7.599723 5.770369 3.655810 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265536 0.000000 38 H 4.687326 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767168 4.285360 4.942161 2.466542 0.000000 41 H 8.178066 8.845863 10.140852 7.356133 5.430056 42 H 10.993066 12.212213 13.901572 11.573625 9.471841 43 H 9.607847 11.095331 13.061151 11.490831 9.186497 44 H 5.523317 6.715902 8.683774 7.987775 5.781792 45 H 4.825200 5.497296 7.203558 6.323063 4.276934 46 H 5.801276 6.804486 8.360285 6.285657 3.968355 47 H 5.430141 6.938937 8.819484 7.495871 5.128451 48 H 6.718475 8.073493 9.858019 7.989832 5.623873 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713561 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373234 6.437560 6.188003 4.651100 4.329901 47 H 4.721968 6.816997 6.074841 4.767971 4.905317 48 H 3.316994 5.104601 4.705756 4.427634 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768676517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370204479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000012 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3116 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3252 2949. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004730 0.000001725 2 9 0.000002530 0.000003796 0.000001755 3 9 -0.000001942 -0.000001771 -0.000001025 4 8 -0.000000789 -0.000001157 -0.000000597 5 7 0.000004018 -0.000000851 0.000000105 6 7 0.000004082 -0.000003180 -0.000000379 7 7 0.000006371 -0.000002678 0.000000196 8 7 -0.000001304 0.000001022 0.000000254 9 7 -0.000003433 -0.000006634 -0.000002907 10 6 0.000005193 -0.000003842 -0.000000675 11 6 0.000005479 -0.000000635 0.000000609 12 6 0.000002605 0.000000265 0.000000594 13 6 0.000000167 0.000000757 0.000000246 14 6 -0.000000892 0.000002717 0.000000763 15 6 -0.000003333 0.000003020 0.000000645 16 6 -0.000000643 0.000002592 0.000000807 17 6 -0.000000355 0.000003191 0.000001003 18 6 -0.000001014 0.000001318 0.000000373 19 6 -0.000002835 -0.000005357 -0.000002363 20 6 -0.000001549 -0.000000396 -0.000000335 21 6 -0.000000954 -0.000000294 -0.000000366 22 6 -0.000001421 -0.000001912 -0.000000960 23 6 -0.000002535 -0.000003627 -0.000001670 24 6 -0.000003026 -0.000003775 -0.000001799 25 6 -0.000002674 -0.000002109 -0.000001160 26 6 0.000000307 0.000000913 0.000000463 27 6 -0.000000815 -0.000000594 -0.000000393 28 6 -0.000001143 -0.000000269 -0.000000093 29 6 0.000000232 0.000001207 0.000000425 30 6 0.000001417 0.000002558 0.000001099 31 6 0.000001251 0.000002496 0.000001020 32 1 0.000005543 -0.000005636 -0.000001146 33 1 0.000005820 0.000000860 0.000001281 34 1 -0.000001115 -0.000001010 -0.000000507 35 1 -0.000000086 0.000004122 0.000001455 36 1 -0.000000018 0.000003904 0.000001344 37 1 -0.000000065 0.000001009 0.000000351 38 1 -0.000000951 -0.000001831 -0.000000776 39 1 -0.000003888 -0.000005090 -0.000002440 40 1 -0.000003029 -0.000002208 -0.000001292 41 1 -0.000001772 -0.000001738 -0.000000905 42 1 0.000000126 0.000001259 0.000000501 43 1 0.000002275 0.000003786 0.000001736 44 1 0.000003394 0.000002075 0.000001212 45 1 0.000002597 -0.000000019 0.000000493 46 1 -0.000004164 0.000001577 -0.000000124 47 1 -0.000004155 0.000004316 0.000000913 48 1 -0.000003453 0.000003125 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006634 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000053 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 8.64D-12 DEPred=-6.27D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.68866432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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-0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02897 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.437366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902085 8.102014 6.705054 2 9 0 -1.702557 11.028486 3.033293 3 9 0 2.318814 9.176366 -0.076753 4 8 0 1.178280 8.316377 4.488215 5 7 0 1.080229 11.285377 4.982136 6 7 0 2.363809 11.070238 5.335470 7 7 0 2.163374 13.021375 4.213843 8 7 0 -0.479515 7.325993 6.511639 9 7 0 3.574667 4.013527 12.030632 10 6 0 2.969218 12.138447 4.854002 11 6 0 0.981885 12.445081 4.312229 12 6 0 0.046759 10.313260 5.239725 13 6 0 0.063704 9.133605 4.237816 14 6 0 -1.257059 8.317691 4.394701 15 6 0 -1.259708 7.087767 3.486254 16 6 0 -1.426517 7.894084 5.823184 17 6 0 -2.170237 7.374728 8.071354 18 6 0 -0.876686 7.028109 7.795295 19 6 0 2.819466 4.524404 11.314625 20 6 0 0.069473 6.386036 8.712874 21 6 0 -0.207163 6.275936 10.079598 22 6 0 0.688097 5.664676 10.935351 23 6 0 1.889303 5.153258 10.433628 24 6 0 2.179073 5.260935 9.070861 25 6 0 1.273976 5.871923 8.223271 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220304 9.175150 1.993041 28 6 0 1.315254 9.632011 0.691712 29 6 0 0.419266 10.535694 0.152282 30 6 0 -0.609690 11.000329 0.959608 31 6 0 -0.701802 10.541729 2.258289 32 1 0 4.029128 12.288324 4.975964 33 1 0 0.044329 12.819374 3.936227 34 1 0 0.998555 7.859052 5.327133 35 1 0 -2.084891 8.972562 4.124028 36 1 0 -2.727236 7.231606 8.980887 37 1 0 -1.123498 6.681933 10.483707 38 1 0 0.467916 5.586097 11.989914 39 1 0 3.106897 4.864950 8.684417 40 1 0 1.491750 5.950172 7.168694 41 1 0 1.938762 8.470450 2.379771 42 1 0 0.529063 10.867707 -0.869137 43 1 0 -1.335766 11.712410 0.596551 44 1 0 -0.907761 10.831023 5.207152 45 1 0 0.197792 9.919833 6.242131 46 1 0 -0.407940 6.452242 3.720834 47 1 0 -2.174145 6.514487 3.626849 48 1 0 -1.195213 7.385568 2.441256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846126 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648624 4.215631 4.783234 0.000000 5 N 5.381549 3.407034 5.619109 3.011401 0.000000 6 N 6.198045 4.673018 5.734190 3.115617 1.348595 7 N 7.487665 4.506742 5.763460 4.814841 2.185673 8 N 2.551169 5.225244 7.393337 2.797033 4.522046 9 N 9.328763 12.570236 13.221983 9.008066 10.429924 10 C 7.361480 5.135414 5.788722 4.236682 2.076638 11 C 6.298656 3.293728 5.633387 4.137117 1.342892 12 C 3.966419 2.905167 5.892343 2.415088 1.442021 13 C 3.993413 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065992 5.789480 2.437134 3.822977 15 C 3.753235 3.991310 5.464712 2.908126 5.033180 16 C 1.731540 4.205254 7.104999 2.957269 4.300233 17 C 1.712111 6.241052 9.475712 4.993812 5.949956 18 C 2.538531 6.273893 8.763296 4.101134 5.465136 19 C 8.172123 11.460027 12.314824 7.979501 9.425292 20 C 3.975686 7.546527 9.492261 4.775292 6.240479 21 C 4.688786 8.629794 10.860226 6.111172 7.261955 22 C 6.060151 9.845212 11.672945 6.988374 8.196756 23 C 6.749431 10.108646 11.262237 6.771914 8.244771 24 C 6.283864 9.207818 9.951330 5.598032 7.363358 25 C 4.971697 7.898465 8.994522 4.464881 6.312526 26 C 5.203106 2.364142 3.615168 2.348881 2.871527 27 C 6.352069 3.613875 2.343240 2.639157 3.661608 28 C 7.502474 4.066980 1.343608 4.020334 4.603976 29 C 7.739056 3.611814 2.347022 4.929684 4.932179 30 C 6.831212 2.344210 3.602363 4.780324 4.372392 31 C 5.528759 1.356124 4.054720 3.668715 3.338861 32 H 8.279895 6.181696 6.175711 4.913410 3.114795 33 H 6.212990 2.659733 5.877823 4.676271 2.126067 34 H 4.143994 4.754263 5.716676 0.972230 3.444619 35 H 2.843827 2.358539 6.089394 3.348357 4.012910 36 H 2.442867 7.130227 10.549197 6.050941 6.849807 37 H 4.411147 8.645027 11.383981 6.626878 7.504358 38 H 6.753998 10.702878 12.724790 8.014645 9.053489 39 H 7.106639 9.646513 9.796299 5.765416 7.683499 40 H 4.914384 7.286591 7.974262 3.589172 5.780553 41 H 6.502124 4.497759 2.584041 2.246688 3.928511 42 H 8.763002 4.498326 2.586835 5.969253 5.891997 43 H 7.266507 2.557343 4.498979 5.744433 5.025211 44 H 3.697098 2.323005 6.408457 3.345427 2.051627 45 H 3.623258 3.890639 6.706696 2.570729 2.056937 46 H 4.224698 4.805284 5.410888 2.565145 5.211979 47 H 3.539135 4.577214 6.402261 3.902245 5.932044 48 H 4.648299 3.725421 4.679285 3.269544 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685964 0.000000 9 N 9.802476 12.009799 7.607109 0.000000 10 C 1.318864 1.356005 6.148271 10.857481 0.000000 11 C 2.201574 1.318223 5.760048 11.721235 2.082555 12 C 2.439448 3.586974 3.289148 9.912073 3.467111 13 C 3.200918 4.418591 2.955135 9.963435 4.225018 14 C 4.644594 5.818652 2.463629 10.008939 5.715816 15 C 5.692939 6.888729 3.133434 10.287299 6.727847 16 C 4.969144 6.462694 1.301349 8.865832 6.186794 17 C 6.457510 8.095999 2.300788 7.744513 7.710925 18 C 5.735011 7.614985 1.376318 6.843999 7.039725 19 C 8.877267 11.092794 6.465358 1.159305 9.986778 20 C 6.213903 8.285736 2.455675 5.377983 7.509304 21 C 7.218170 9.248107 3.729226 4.819467 8.471439 22 C 7.961582 10.073537 4.867496 3.501174 9.170389 23 C 7.824770 10.033350 5.070905 2.586476 9.005072 24 C 6.909072 9.155070 4.228732 3.501992 8.105949 25 C 6.045628 8.245072 2.849339 4.821080 7.314038 26 C 3.629046 4.166223 4.411392 11.314359 4.264317 27 C 4.008840 4.540352 5.169768 11.529900 4.474923 28 C 4.973173 4.961099 6.512332 12.854704 5.132492 29 C 5.561693 5.071173 7.179931 13.913677 5.583659 30 C 5.291007 4.729118 6.659034 13.743792 5.410194 31 C 4.375653 4.264044 5.336793 12.506170 4.771124 32 H 2.094341 2.144581 6.878292 10.883342 1.077380 33 H 3.224491 2.146678 6.089696 12.470991 3.140214 34 H 3.489371 5.407939 1.967714 8.146245 4.735039 35 H 5.065448 5.869302 3.314982 10.914990 6.008303 36 H 7.344583 8.953447 3.340410 7.705255 8.576587 37 H 7.610708 9.502802 4.075150 5.620154 8.844063 38 H 8.829033 10.891520 5.825492 3.482318 10.005550 39 H 7.090362 9.348986 4.862103 3.484377 8.221605 40 H 5.507837 7.693123 2.492086 5.632724 6.770189 41 H 3.959258 4.911740 4.922416 10.755439 4.542892 42 H 6.473365 5.757251 8.248444 14.921780 6.350075 43 H 6.046205 5.200209 7.413642 14.632954 6.069620 44 H 3.282813 3.900792 3.764348 10.636272 4.106706 45 H 2.614784 4.194881 2.694325 8.932776 3.811817 46 H 5.622769 7.071650 2.925262 9.532116 6.709858 47 H 6.653366 7.842080 3.442721 10.484618 7.719392 48 H 5.883869 6.795918 4.133255 11.228470 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437218 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865815 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055166 4.644154 4.772856 3.903954 4.683434 18 C 6.702956 4.263321 4.239470 3.656740 4.326442 19 C 10.730675 8.837600 8.883704 8.882142 9.192056 20 C 7.543885 5.242744 5.251220 4.913003 5.438447 21 C 8.528465 6.307839 6.508921 6.130995 6.726002 22 C 9.482929 7.379757 7.568376 7.321354 7.829954 23 C 9.563766 7.549651 7.587099 7.508787 7.869219 24 C 8.699988 6.689571 6.544516 6.558753 6.808111 25 C 7.654278 5.489361 5.290291 5.200564 5.507918 26 C 3.286699 2.527579 1.516864 2.516093 3.004563 27 C 4.015959 3.635033 2.525562 3.555353 3.568937 28 C 4.597026 4.770493 3.793368 4.696419 4.573081 29 C 4.611666 5.105910 4.334036 5.072250 5.081587 30 C 3.982523 4.384335 3.832070 4.406301 4.702617 31 C 3.267449 3.082450 2.547026 3.133514 3.707966 32 H 3.122628 4.453057 5.120713 6.636834 7.565502 33 H 1.077257 2.824839 3.698138 4.708392 5.895278 34 H 4.697017 2.633761 1.919647 2.483460 3.013879 35 H 4.636693 2.754302 2.157624 1.089691 2.154098 36 H 7.920496 5.584616 5.822686 4.937014 5.689053 37 H 8.702508 6.485012 6.814052 6.306309 7.010535 38 H 10.308087 8.251575 8.534824 8.253751 8.806357 39 H 9.005004 7.135435 6.874205 7.026179 7.143462 40 H 7.113592 4.984522 4.556710 4.566852 4.735505 41 H 4.521914 3.892938 2.721754 3.781077 3.655999 42 H 5.435045 6.152903 5.413375 6.115619 6.037970 43 H 4.440110 5.042624 4.676277 5.094728 5.453759 44 H 2.641369 1.086392 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845426 4.211860 46 H 6.180250 4.173877 2.771178 2.157545 1.088315 47 H 6.752941 4.686625 3.498718 2.163836 1.088399 48 H 5.817128 4.236190 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218679 0.000000 21 C 4.714052 3.015634 2.496410 3.708590 1.398779 22 C 5.964570 4.392815 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520975 4.937979 3.753350 2.446846 2.417524 25 C 4.140316 3.760865 2.478966 3.709558 1.398160 26 C 3.835228 6.192131 5.723863 10.261828 6.736606 27 C 4.828746 7.189101 6.532480 10.539387 7.366120 28 C 6.072043 8.467768 7.876915 11.882617 8.742275 29 C 6.522588 8.911169 8.508719 12.903274 9.519756 30 C 5.828408 8.133709 7.910527 12.685547 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056287 8.494528 7.725639 10.095562 8.029967 33 H 5.475625 7.186637 7.019930 11.443280 8.012791 34 H 2.475534 4.219782 3.209177 7.091238 3.807389 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825101 2.719388 2.721821 4.570813 2.155593 38 H 6.851586 5.051154 4.634887 2.667020 3.396711 39 H 6.157446 5.875625 4.619386 2.667693 3.397125 40 H 3.755725 4.031663 2.676577 4.580872 2.144142 41 H 4.849164 7.104829 6.271762 9.807066 6.924393 42 H 7.579834 9.970933 9.580763 13.925785 10.588273 43 H 6.473449 8.682425 8.600892 13.557673 9.809162 44 H 3.045359 4.662990 4.600174 9.537657 5.744822 45 H 2.630125 3.928254 3.453822 7.855828 4.313787 46 H 2.745229 4.783691 4.141567 8.473392 5.015254 47 H 2.699282 4.526992 4.395811 9.380751 5.560393 48 H 3.427759 5.713913 5.375405 10.150891 6.475468 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708358 9.621412 9.373723 8.144683 7.051947 28 C 10.085306 11.002964 10.737490 9.490133 8.418096 29 C 10.820793 11.835272 11.697765 10.510046 9.360671 30 C 10.278917 11.387225 11.410095 10.320381 9.088979 31 C 8.922697 10.050317 10.128456 9.088309 7.828908 32 H 8.952209 9.515750 9.234399 8.341168 7.701044 33 H 8.978910 10.029550 10.217117 9.383581 8.255777 34 H 5.152275 6.030239 5.847311 4.707371 3.523089 35 H 6.801946 8.063851 8.378087 7.511905 6.140011 36 H 2.910539 4.235528 5.267107 5.288053 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289042 9.090351 8.710386 7.424919 6.429679 42 H 11.895427 12.901269 12.738040 11.530914 10.401184 43 H 10.988957 12.147506 12.255270 11.215595 9.954341 44 H 6.706742 7.877193 8.208327 7.448669 6.200776 45 H 5.307365 6.353981 6.568874 5.799355 4.633429 46 H 6.364375 7.339674 7.212925 6.060911 4.841234 47 H 6.750103 7.894859 8.043432 7.082314 5.781827 48 H 7.781504 8.868933 8.852992 7.736378 6.466816 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146335 5.145792 5.725026 6.274609 6.269663 33 H 3.384858 4.294096 4.722437 4.435540 3.549215 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235101 8.257750 9.529643 9.937894 9.111981 37 H 8.324840 9.154286 10.513498 11.134179 10.470005 38 H 10.034900 10.648232 12.030659 12.830838 12.334617 39 H 8.106719 8.179949 9.477246 10.591413 10.541753 40 H 5.850887 6.104223 7.452408 8.450282 8.274834 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443952 4.433379 5.669101 6.124916 5.452022 46 H 3.360022 3.612572 4.717617 5.485747 5.324488 47 H 3.996336 4.612021 5.523576 5.913417 5.448345 48 H 2.664203 3.039444 3.796031 4.215358 3.950268 31 32 33 34 35 31 C 0.000000 32 H 5.728704 0.000000 33 H 2.925723 4.152311 0.000000 34 H 4.416534 5.378304 5.239271 0.000000 35 H 2.802892 7.007232 4.400773 3.492134 0.000000 36 H 7.762256 9.341213 8.022052 5.255961 5.199290 37 H 9.095787 9.397682 9.049944 5.699033 6.827647 38 H 10.983216 10.334291 10.833355 7.059784 8.936281 39 H 9.382277 8.349229 9.756920 4.968009 8.038923 40 H 7.071502 7.170671 7.728506 2.697853 5.585445 41 H 3.358204 5.068137 4.992452 3.153528 4.414106 42 H 3.376697 6.959440 5.209174 6.904070 5.946093 43 H 2.129267 6.949318 3.779348 6.532674 4.528913 44 H 2.970168 5.152674 2.544654 3.532852 2.452074 45 H 4.131225 4.678896 3.707840 2.392752 3.254892 46 H 4.353079 7.437929 6.386808 2.556861 3.053972 47 H 4.501047 8.581253 6.690959 3.842505 2.509439 48 H 3.199732 7.599704 5.770412 3.655830 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178081 8.845903 10.140893 7.356136 5.430046 42 H 10.993074 12.212236 13.901594 11.573621 9.471834 43 H 9.607855 11.095342 13.061152 11.490802 9.186473 44 H 5.523348 6.715916 8.683754 7.987670 5.781696 45 H 4.825260 5.497342 7.203558 6.322934 4.276804 46 H 5.801267 6.804501 8.360323 6.285756 3.968455 47 H 5.430091 6.938904 8.819481 7.495957 5.128538 48 H 6.718451 8.073491 9.858040 7.989914 5.623949 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713563 0.000000 45 H 4.477668 7.181806 6.118636 1.767398 0.000000 46 H 3.373222 6.437557 6.188003 4.651095 4.329901 47 H 4.721970 6.817019 6.074865 4.767973 4.905320 48 H 3.317009 5.104617 4.705768 4.427637 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768676 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769895423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371423409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000036 -0.000026 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2905 2704. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 0.000004695 0.000001666 2 9 0.000002560 0.000003717 0.000001761 3 9 -0.000002272 -0.000001615 -0.000000761 4 8 -0.000000995 -0.000000866 -0.000000415 5 7 0.000003867 -0.000001427 0.000000545 6 7 0.000003790 -0.000003141 -0.000000656 7 7 0.000006093 -0.000002540 0.000000066 8 7 -0.000001081 0.000000908 0.000000107 9 7 -0.000003204 -0.000006731 -0.000002881 10 6 0.000005392 -0.000003882 -0.000000532 11 6 0.000005671 -0.000000521 0.000000551 12 6 0.000002689 0.000000865 0.000000623 13 6 0.000000525 0.000000515 0.000000434 14 6 -0.000000931 0.000002804 0.000000928 15 6 -0.000003317 0.000002869 0.000000284 16 6 -0.000001160 0.000002829 0.000000750 17 6 -0.000000224 0.000003309 0.000001264 18 6 -0.000001139 0.000001291 0.000000256 19 6 -0.000003311 -0.000005200 -0.000002423 20 6 -0.000001507 -0.000000369 -0.000000445 21 6 -0.000000884 -0.000000314 -0.000000134 22 6 -0.000001432 -0.000001875 -0.000000793 23 6 -0.000002348 -0.000003703 -0.000001735 24 6 -0.000003108 -0.000003745 -0.000001873 25 6 -0.000002504 -0.000002164 -0.000001189 26 6 0.000000060 0.000000857 0.000000185 27 6 -0.000001017 -0.000000404 -0.000000274 28 6 -0.000000507 -0.000000449 -0.000000661 29 6 0.000000033 0.000001141 0.000000568 30 6 0.000001300 0.000002596 0.000001187 31 6 0.000001578 0.000002310 0.000001058 32 1 0.000005596 -0.000005651 -0.000001055 33 1 0.000005849 0.000000701 0.000001116 34 1 -0.000001116 -0.000001005 -0.000000522 35 1 0.000000029 0.000004062 0.000001447 36 1 -0.000000119 0.000003883 0.000001386 37 1 -0.000000087 0.000001025 0.000000356 38 1 -0.000000939 -0.000001818 -0.000000845 39 1 -0.000003918 -0.000005133 -0.000002445 40 1 -0.000003084 -0.000002245 -0.000001265 41 1 -0.000001811 -0.000001755 -0.000000884 42 1 0.000000153 0.000001265 0.000000437 43 1 0.000002265 0.000003809 0.000001690 44 1 0.000003497 0.000001858 0.000001342 45 1 0.000002631 0.000000082 0.000000366 46 1 -0.000004207 0.000001585 -0.000000036 47 1 -0.000004122 0.000004431 0.000000855 48 1 -0.000003431 0.000003146 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000080 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.46D-11 DEPred=-3.44D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.20814488D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43301 0.56699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 0.00000 -0.00000 -0.00000 -0.00000 2.09006 A61 2.09292 -0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 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-0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.074870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102056 6.705071 2 9 0 -1.702569 11.028470 3.033272 3 9 0 2.318834 9.176361 -0.076738 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080208 11.285398 4.982138 6 7 0 2.363781 11.070278 5.335506 7 7 0 2.163355 13.021393 4.213838 8 7 0 -0.479514 7.325990 6.511639 9 7 0 3.574657 4.013465 12.030601 10 6 0 2.969191 12.138484 4.854033 11 6 0 0.981869 12.445089 4.312206 12 6 0 0.046740 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259687 7.087762 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170220 7.374769 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524356 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275962 10.079604 22 6 0 0.688116 5.664686 10.935349 23 6 0 1.889299 5.153226 10.433613 24 6 0 2.179051 5.260879 9.070841 25 6 0 1.273958 5.871883 8.223257 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419271 10.535672 0.152276 30 6 0 -0.609692 11.000304 0.959592 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029097 12.288374 4.976018 33 1 0 0.044318 12.819363 3.936172 34 1 0 0.998556 7.859070 5.327147 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727213 7.231662 8.980910 37 1 0 -1.123457 6.681990 10.483722 38 1 0 0.467951 5.586126 11.989917 39 1 0 3.106857 4.864862 8.684386 40 1 0 1.491716 5.950114 7.168676 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529070 10.867676 -0.869146 43 1 0 -1.335774 11.712374 0.596525 44 1 0 -0.907783 10.831033 5.207135 45 1 0 0.197766 9.919859 6.242131 46 1 0 -0.407920 6.452240 3.720859 47 1 0 -2.174124 6.514481 3.626850 48 1 0 -1.195178 7.385557 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381513 3.407042 5.619115 3.011395 0.000000 6 N 6.198001 4.673032 5.734224 3.115623 1.348595 7 N 7.487631 4.506755 5.763460 4.814830 2.185673 8 N 2.551168 5.225252 7.393331 2.797032 4.522059 9 N 9.328763 12.570256 13.221961 9.008062 10.429963 10 C 7.361438 5.135431 5.788751 4.236681 2.076638 11 C 6.298627 3.293735 5.633373 4.137103 1.342893 12 C 3.966386 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753256 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241047 9.475707 4.993800 5.949930 18 C 2.538531 6.273897 8.763288 4.101126 5.465133 19 C 8.172122 11.460046 12.314805 7.979497 9.425328 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629799 10.860209 6.111156 7.261947 22 C 6.060153 9.845221 11.672925 6.988360 8.196760 23 C 6.749431 10.108662 11.262220 6.771910 8.244801 24 C 6.283862 9.207839 9.951318 5.598039 7.363408 25 C 4.971695 7.898483 8.994513 4.464889 6.312570 26 C 5.203098 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932190 30 C 6.831204 2.344210 3.602362 4.780324 4.372403 31 C 5.528749 1.356124 4.054720 3.668715 3.338869 32 H 8.279850 6.181716 6.175756 4.913412 3.114795 33 H 6.212968 2.659726 5.877783 4.676250 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130220 10.549191 6.050928 6.849774 37 H 4.411150 8.645025 11.383961 6.626855 7.504328 38 H 6.754000 10.702885 12.724768 8.014627 9.053482 39 H 7.106637 9.646539 9.796290 5.765432 7.683569 40 H 4.914380 7.286612 7.974259 3.589196 5.780619 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892009 43 H 7.266499 2.557342 4.498978 5.744434 5.025224 44 H 3.697066 2.323004 6.408456 3.345426 2.051628 45 H 3.623215 3.890638 6.706700 2.570729 2.056936 46 H 4.224711 4.805285 5.410894 2.565154 5.211983 47 H 3.539173 4.577204 6.402254 3.902250 5.932043 48 H 4.648321 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009843 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857516 0.000000 11 C 2.201574 1.318223 5.760062 11.721282 2.082555 12 C 2.439447 3.586973 3.289165 9.912109 3.467110 13 C 3.200927 4.418588 2.955139 9.963442 4.225022 14 C 4.644598 5.818652 2.463627 10.008933 5.715819 15 C 5.692948 6.888727 3.133420 10.287268 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186787 17 C 6.457469 8.095974 2.300788 7.744513 7.710888 18 C 5.734996 7.614982 1.376318 6.843998 7.039712 19 C 8.877293 11.092834 6.465356 1.159306 9.986808 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218142 9.248097 3.729225 4.819468 8.471413 22 C 7.961566 10.073539 4.867495 3.501175 9.170375 23 C 7.824790 10.033382 5.070903 2.586476 9.005093 24 C 6.909122 9.155124 4.228731 3.501991 8.106000 25 C 6.045671 8.245117 2.849338 4.821079 7.314081 26 C 3.629068 4.166224 4.411393 11.314361 4.264333 27 C 4.008867 4.540349 5.169765 11.529890 4.474943 28 C 4.973206 4.961102 6.512328 12.854691 5.132522 29 C 5.561726 5.071185 7.179929 13.913672 5.583693 30 C 5.291036 4.729133 6.659035 13.743796 5.410225 31 C 4.375675 4.264054 5.336796 12.506178 4.771146 32 H 2.094341 2.144582 6.878296 10.883371 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489379 5.407937 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344533 8.953413 3.340411 7.705257 8.576540 37 H 7.610652 9.502768 4.075149 5.620155 8.844009 38 H 8.829002 10.891510 5.825490 3.482319 10.005520 39 H 7.090441 9.349064 4.862102 3.484375 8.221687 40 H 5.507912 7.693189 2.492084 5.632723 6.770261 41 H 3.959282 4.911732 4.922411 10.755421 4.542907 42 H 6.473401 5.757265 8.248441 14.921772 6.350112 43 H 6.046233 5.200229 7.413644 14.632964 6.069652 44 H 3.282811 3.900795 3.764369 10.636315 4.106706 45 H 2.614776 4.194881 2.694345 8.932820 3.811812 46 H 5.622783 7.071651 2.925238 9.532070 6.709869 47 H 6.653374 7.842078 3.442711 10.484589 7.719397 48 H 5.883876 6.795911 4.133240 11.228433 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504107 1.499575 2.477745 17 C 7.055149 4.644135 4.772846 3.903955 4.683444 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730718 8.837634 8.883710 8.882136 9.192027 20 C 7.543901 5.242760 5.251221 4.913000 5.438433 21 C 8.528467 6.307840 6.508915 6.130993 6.725995 22 C 9.482942 7.379767 7.568372 7.321351 7.829940 23 C 9.563802 7.549680 7.587104 7.508782 7.869193 24 C 8.700041 6.689616 6.544529 6.558748 6.808077 25 C 7.654324 5.489403 5.290304 5.200560 5.507888 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770495 3.793368 4.696419 4.573078 29 C 4.611660 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895261 34 H 4.697015 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920473 5.584592 5.822674 4.937015 5.689066 37 H 8.702489 6.484995 6.814037 6.306308 7.010537 38 H 10.308090 8.251577 8.534817 8.253748 8.806347 39 H 9.005075 7.135493 6.874226 7.026174 7.143421 40 H 7.113653 4.984579 4.556733 4.566846 4.735464 41 H 4.521897 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261830 6.736605 27 C 4.828744 7.189095 6.532475 10.539378 7.366113 28 C 6.072041 8.467762 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508714 12.903270 9.519752 30 C 5.828406 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780697 6.560072 11.429127 7.715333 32 H 7.056280 8.494483 7.725621 10.095586 8.029960 33 H 5.475625 7.186630 7.019941 11.443329 8.012815 34 H 2.475528 4.219769 3.209168 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557682 9.809165 44 H 3.045361 4.662977 4.600184 9.537697 5.744844 45 H 2.630118 3.928226 3.453824 7.855870 4.313806 46 H 2.745225 4.783692 4.141552 8.473349 5.015227 47 H 2.699288 4.527016 4.395814 9.380725 5.560385 48 H 3.427760 5.713923 5.375399 10.150857 6.475452 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002526 7.889285 6.678361 27 C 8.708345 9.621399 9.373714 8.144680 7.051946 28 C 10.085293 11.002950 10.737480 9.490129 8.418093 29 C 10.820784 11.835264 11.697761 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952172 9.515725 9.234414 8.341218 7.701085 33 H 8.978924 10.029575 10.217159 9.383634 8.255822 34 H 5.152259 6.030226 5.847308 4.707378 3.523097 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289024 9.090331 8.710371 7.424911 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255277 11.215605 9.954350 44 H 6.706752 7.877213 8.208363 7.448716 6.200819 45 H 5.307366 6.353994 6.568911 5.799412 4.633482 46 H 6.364355 7.339646 7.212885 6.060863 4.841190 47 H 6.750107 7.894855 8.043410 7.082280 5.781796 48 H 7.781494 8.868916 8.852962 7.736340 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145823 5.725068 6.274655 6.269702 33 H 3.384829 4.294061 4.722400 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111975 37 H 8.324827 9.154268 10.513482 11.134166 10.469997 38 H 10.034892 10.648215 12.030642 12.830827 12.334613 39 H 8.106732 8.179952 9.477245 10.591417 10.541765 40 H 5.850901 6.104230 7.452411 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728732 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341157 8.022042 5.255947 5.199292 37 H 9.095780 9.397614 9.049942 5.699010 6.827651 38 H 10.983214 10.334247 10.833374 7.059767 8.936284 39 H 9.382294 8.349314 9.756985 4.968025 8.038922 40 H 7.071517 7.170745 7.728559 2.697879 5.585442 41 H 3.358203 5.068162 4.992417 3.153526 4.414106 42 H 3.376697 6.959491 5.209141 6.904069 5.946091 43 H 2.129267 6.949358 3.779329 6.532674 4.528910 44 H 2.970167 5.152673 2.544661 3.532859 2.452072 45 H 4.131225 4.678889 3.707846 2.392761 3.254886 46 H 4.353082 7.437943 6.386794 2.556855 3.053972 47 H 4.501037 8.581262 6.690942 3.842503 2.509436 48 H 3.199725 7.599714 5.770386 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140870 7.356133 5.430050 42 H 10.993069 12.212224 13.901583 11.573622 9.471836 43 H 9.607850 11.095337 13.061153 11.490817 9.186485 44 H 5.523330 6.715909 8.683767 7.987728 5.781748 45 H 4.825227 5.497319 7.203560 6.323006 4.276876 46 H 5.801271 6.804491 8.360300 6.285700 3.968399 47 H 5.430121 6.938923 8.819483 7.495910 5.128492 48 H 6.718465 8.073492 9.858027 7.989867 5.623906 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188003 4.651098 4.329901 47 H 4.721969 6.817004 6.074849 4.767971 4.905319 48 H 3.316999 5.104606 4.705760 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769173319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370701282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000022 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000004711 0.000001700 2 9 0.000002536 0.000003777 0.000001764 3 9 -0.000002072 -0.000001709 -0.000000931 4 8 -0.000000863 -0.000001045 -0.000000519 5 7 0.000004112 -0.000001056 0.000000319 6 7 0.000003869 -0.000003124 -0.000000566 7 7 0.000006314 -0.000002518 0.000000118 8 7 -0.000001246 0.000001031 0.000000144 9 7 -0.000003377 -0.000006642 -0.000002916 10 6 0.000005256 -0.000003986 -0.000000546 11 6 0.000005449 -0.000000718 0.000000600 12 6 0.000002706 0.000000529 0.000000604 13 6 0.000000261 0.000000639 0.000000301 14 6 -0.000000901 0.000002762 0.000000841 15 6 -0.000003341 0.000002979 0.000000539 16 6 -0.000000789 0.000002636 0.000000834 17 6 -0.000000394 0.000003257 0.000001097 18 6 -0.000001013 0.000001304 0.000000269 19 6 -0.000002996 -0.000005312 -0.000002378 20 6 -0.000001524 -0.000000403 -0.000000334 21 6 -0.000000961 -0.000000297 -0.000000268 22 6 -0.000001422 -0.000001907 -0.000000915 23 6 -0.000002426 -0.000003669 -0.000001716 24 6 -0.000003064 -0.000003756 -0.000001800 25 6 -0.000002566 -0.000002147 -0.000001180 26 6 0.000000309 0.000000836 0.000000368 27 6 -0.000000882 -0.000000536 -0.000000359 28 6 -0.000000898 -0.000000376 -0.000000242 29 6 0.000000189 0.000001186 0.000000449 30 6 0.000001350 0.000002607 0.000001103 31 6 0.000001305 0.000002448 0.000001060 32 1 0.000005593 -0.000005625 -0.000001122 33 1 0.000005802 0.000000848 0.000001223 34 1 -0.000001119 -0.000001001 -0.000000530 35 1 -0.000000042 0.000004095 0.000001446 36 1 -0.000000060 0.000003885 0.000001384 37 1 -0.000000074 0.000001009 0.000000350 38 1 -0.000000956 -0.000001832 -0.000000784 39 1 -0.000003906 -0.000005091 -0.000002439 40 1 -0.000003052 -0.000002213 -0.000001282 41 1 -0.000001811 -0.000001722 -0.000000906 42 1 0.000000139 0.000001268 0.000000463 43 1 0.000002270 0.000003799 0.000001723 44 1 0.000003407 0.000002008 0.000001257 45 1 0.000002603 0.000000010 0.000000428 46 1 -0.000004173 0.000001578 -0.000000098 47 1 -0.000004137 0.000004357 0.000000893 48 1 -0.000003441 0.000003127 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.09D-11 DEPred=-4.07D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.62321974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70364 0.29636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 -0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.817565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102045 6.705067 2 9 0 -1.702565 11.028475 3.033278 3 9 0 2.318828 9.176360 -0.076742 4 8 0 1.178284 8.316395 4.488229 5 7 0 1.080214 11.285393 4.982137 6 7 0 2.363790 11.070267 5.335495 7 7 0 2.163361 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013483 12.030609 10 6 0 2.969200 12.138474 4.854023 11 6 0 0.981874 12.445087 4.312212 12 6 0 0.046746 10.313274 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259694 7.087764 3.486261 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170225 7.374757 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819461 4.524369 11.314608 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275950 10.079602 22 6 0 0.688109 5.664678 10.935349 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179059 5.260899 9.070847 25 6 0 1.273965 5.871899 8.223262 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993048 28 6 0 1.315263 9.632004 0.691716 29 6 0 0.419269 10.535677 0.152277 30 6 0 -0.609691 11.000310 0.959597 31 6 0 -0.701804 10.541719 2.258281 32 1 0 4.029107 12.288360 4.976001 33 1 0 0.044322 12.819366 3.936187 34 1 0 0.998555 7.859065 5.327144 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727220 7.231646 8.980904 37 1 0 -1.123472 6.681966 10.483717 38 1 0 0.467937 5.586109 11.989914 39 1 0 3.106872 4.864894 8.684395 40 1 0 1.491730 5.950138 7.168682 41 1 0 1.938772 8.470458 2.379786 42 1 0 0.529068 10.867682 -0.869144 43 1 0 -1.335771 11.712383 0.596532 44 1 0 -0.907776 10.831031 5.207140 45 1 0 0.197774 9.919853 6.242131 46 1 0 -0.407928 6.452240 3.720854 47 1 0 -2.174133 6.514486 3.626848 48 1 0 -1.195187 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381524 3.407039 5.619114 3.011397 0.000000 6 N 6.198014 4.673028 5.734214 3.115621 1.348595 7 N 7.487642 4.506751 5.763461 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221966 9.008062 10.429952 10 C 7.361451 5.135425 5.788743 4.236681 2.076638 11 C 6.298636 3.293732 5.633377 4.137107 1.342893 12 C 3.966397 2.905167 5.892344 2.415087 1.442020 13 C 3.993404 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789479 2.437135 3.822977 15 C 3.753250 3.991306 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300230 17 C 1.712111 6.241049 9.475708 4.993803 5.949938 18 C 2.538531 6.273896 8.763290 4.101128 5.465135 19 C 8.172122 11.460041 12.314809 7.979498 9.425318 20 C 3.975685 7.546533 9.492252 4.775287 6.240487 21 C 4.688787 8.629799 10.860214 6.111161 7.261953 22 C 6.060152 9.845220 11.672930 6.988364 8.196763 23 C 6.749431 10.108657 11.262224 6.771910 8.244793 24 C 6.283863 9.207832 9.951319 5.598035 7.363392 25 C 4.971696 7.898477 8.994513 4.464884 6.312555 26 C 5.203100 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831207 2.344210 3.602362 4.780324 4.372400 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279864 6.181710 6.175744 4.913411 3.114795 33 H 6.212975 2.659727 5.877794 4.676256 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012909 36 H 2.442867 7.130222 10.549192 6.050931 6.849785 37 H 4.411149 8.645029 11.383968 6.626864 7.504343 38 H 6.754000 10.702885 12.724775 8.014633 9.053489 39 H 7.106638 9.646529 9.796289 5.765425 7.683545 40 H 4.914381 7.286603 7.974257 3.589185 5.780594 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762999 4.498326 2.586835 5.969254 5.892006 43 H 7.266502 2.557343 4.498979 5.744434 5.025220 44 H 3.697076 2.323004 6.408457 3.345426 2.051628 45 H 3.623229 3.890638 6.706699 2.570729 2.056936 46 H 4.224706 4.805285 5.410893 2.565153 5.211983 47 H 3.539162 4.577204 6.402253 3.902250 5.932043 48 H 4.648315 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685972 0.000000 9 N 9.802498 12.009831 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857507 0.000000 11 C 2.201574 1.318223 5.760058 11.721269 2.082555 12 C 2.439447 3.586973 3.289161 9.912099 3.467110 13 C 3.200924 4.418589 2.955137 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287277 6.727851 16 C 4.969139 6.462692 1.301350 8.865831 6.186790 17 C 6.457482 8.095982 2.300788 7.744513 7.710900 18 C 5.735001 7.614984 1.376318 6.843999 7.039717 19 C 8.877287 11.092824 6.465357 1.159305 9.986800 20 C 6.213902 8.285745 2.455675 5.377983 7.509305 21 C 7.218154 9.248104 3.729225 4.819468 8.471425 22 C 7.961574 10.073542 4.867495 3.501175 9.170383 23 C 7.824785 10.033374 5.070904 2.586476 9.005088 24 C 6.909105 9.155106 4.228731 3.501991 8.105983 25 C 6.045656 8.245102 2.849338 4.821079 7.314066 26 C 3.629061 4.166224 4.411393 11.314359 4.264329 27 C 4.008859 4.540351 5.169765 11.529892 4.474938 28 C 4.973197 4.961102 6.512329 12.854693 5.132514 29 C 5.561717 5.071182 7.179929 13.913672 5.583683 30 C 5.291027 4.729129 6.659035 13.743794 5.410216 31 C 4.375668 4.264051 5.336795 12.506175 4.771139 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089706 12.471028 3.140215 34 H 3.489377 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344549 8.953424 3.340411 7.705257 8.576555 37 H 7.610675 9.502785 4.075150 5.620154 8.844032 38 H 8.829017 10.891519 5.825491 3.482319 10.005535 39 H 7.090413 9.349037 4.862102 3.484376 8.221658 40 H 5.507884 7.693164 2.492084 5.632723 6.770234 41 H 3.959275 4.911736 4.922412 10.755425 4.542903 42 H 6.473391 5.757262 8.248441 14.921773 6.350102 43 H 6.046225 5.200223 7.413643 14.632961 6.069643 44 H 3.282812 3.900794 3.764363 10.636303 4.106706 45 H 2.614778 4.194881 2.694340 8.932807 3.811813 46 H 5.622781 7.071652 2.925244 9.532082 6.709868 47 H 6.653372 7.842078 3.442716 10.484600 7.719396 48 H 5.883872 6.795911 4.133244 11.228443 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730706 8.837625 8.883708 8.882138 9.192036 20 C 7.543897 5.242756 5.251221 4.913001 5.438437 21 C 8.528470 6.307843 6.508918 6.130994 6.725997 22 C 9.482942 7.379766 7.568374 7.321352 7.829944 23 C 9.563793 7.549672 7.587102 7.508783 7.869201 24 C 8.700024 6.689601 6.544524 6.558749 6.808088 25 C 7.654308 5.489389 5.290299 5.200561 5.507897 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568935 28 C 4.597018 4.770495 3.793368 4.696418 4.573078 29 C 4.611662 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267448 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698126 4.708385 5.895265 34 H 4.697016 2.633766 1.919647 2.483457 3.013875 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584600 5.822678 4.937015 5.689062 37 H 8.702501 6.485005 6.814044 6.306309 7.010536 38 H 10.308095 8.251580 8.534820 8.253749 8.806350 39 H 9.005050 7.135474 6.874217 7.026175 7.143434 40 H 7.113630 4.984558 4.556723 4.566847 4.735478 41 H 4.521902 3.892939 2.721754 3.781077 3.655998 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817117 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828744 7.189097 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685550 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056282 8.494497 7.725627 10.095580 8.029963 33 H 5.475625 7.186633 7.019938 11.443316 8.012809 34 H 2.475529 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807053 6.924384 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473448 8.682423 8.600892 13.557679 9.809164 44 H 3.045361 4.662982 4.600182 9.537686 5.744838 45 H 2.630121 3.928235 3.453825 7.855858 4.313802 46 H 2.745225 4.783690 4.141555 8.473360 5.015233 47 H 2.699288 4.527011 4.395815 9.380735 5.560390 48 H 3.427760 5.713920 5.375400 10.150866 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054911 9.002525 7.889281 6.678357 27 C 8.708349 9.621403 9.373716 8.144679 7.051944 28 C 10.085297 11.002954 10.737482 9.490128 8.418092 29 C 10.820787 11.835267 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922697 10.050318 10.128460 9.088316 7.828913 32 H 8.952187 9.515737 9.234411 8.341201 7.701070 33 H 8.978924 10.029571 10.217148 9.383617 8.255806 34 H 5.152264 6.030230 5.847308 4.707374 3.523093 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289029 9.090337 8.710374 7.424911 6.429673 42 H 11.895421 12.901263 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255275 11.215601 9.954346 44 H 6.706752 7.877209 8.208353 7.448701 6.200805 45 H 5.307369 6.353993 6.568901 5.799394 4.633465 46 H 6.364359 7.339652 7.212896 6.060877 4.841202 47 H 6.750108 7.894858 8.043419 7.082294 5.781809 48 H 7.781496 8.868920 8.852970 7.736350 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146351 5.145814 5.725057 6.274643 6.269691 33 H 3.384837 4.294071 4.722410 4.435515 3.549195 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529639 9.937890 9.111977 37 H 8.324833 9.154275 10.513488 11.134172 10.470002 38 H 10.034896 10.648221 12.030648 12.830832 12.334616 39 H 8.106726 8.179948 9.477242 10.591413 10.541759 40 H 5.850894 6.104225 7.452406 8.450283 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913405 5.448333 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378308 5.239266 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341174 8.022046 5.255950 5.199292 37 H 9.095785 9.397641 9.049949 5.699018 6.827651 38 H 10.983217 10.334266 10.833373 7.059773 8.936284 39 H 9.382287 8.349284 9.756963 4.968018 8.038922 40 H 7.071510 7.170717 7.728539 2.697867 5.585442 41 H 3.358203 5.068156 4.992427 3.153527 4.414106 42 H 3.376697 6.959477 5.209151 6.904070 5.946091 43 H 2.129267 6.949347 3.779334 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678891 3.707844 2.392759 3.254888 46 H 4.353082 7.437941 6.386798 2.556858 3.053972 47 H 4.501038 8.581259 6.690945 3.842505 2.509436 48 H 3.199725 7.599709 5.770391 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845889 10.140878 7.356130 5.430045 42 H 10.993071 12.212230 13.901587 11.573619 9.471832 43 H 9.607852 11.095341 13.061155 11.490810 9.186479 44 H 5.523336 6.715916 8.683767 7.987709 5.781729 45 H 4.825238 5.497332 7.203564 6.322982 4.276851 46 H 5.801268 6.804491 8.360304 6.285717 3.968416 47 H 5.430114 6.938918 8.819483 7.495928 5.128511 48 H 6.718461 8.073491 9.858030 7.989880 5.623918 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437559 6.188004 4.651097 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905321 48 H 3.316999 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769503438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371031399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1270 224. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004721 0.000001696 2 9 0.000002558 0.000003764 0.000001738 3 9 -0.000002055 -0.000001712 -0.000000939 4 8 -0.000000863 -0.000001058 -0.000000494 5 7 0.000003998 -0.000001057 0.000000298 6 7 0.000003870 -0.000003122 -0.000000491 7 7 0.000006287 -0.000002545 0.000000101 8 7 -0.000001262 0.000000993 0.000000102 9 7 -0.000003331 -0.000006691 -0.000002886 10 6 0.000005295 -0.000003917 -0.000000566 11 6 0.000005497 -0.000000752 0.000000576 12 6 0.000002695 0.000000524 0.000000602 13 6 0.000000265 0.000000711 0.000000284 14 6 -0.000000906 0.000002750 0.000000851 15 6 -0.000003340 0.000002973 0.000000526 16 6 -0.000000830 0.000002660 0.000000811 17 6 -0.000000374 0.000003280 0.000001117 18 6 -0.000001051 0.000001304 0.000000314 19 6 -0.000003165 -0.000005187 -0.000002525 20 6 -0.000001517 -0.000000393 -0.000000373 21 6 -0.000000925 -0.000000304 -0.000000193 22 6 -0.000001302 -0.000001944 -0.000000938 23 6 -0.000002416 -0.000003692 -0.000001645 24 6 -0.000003099 -0.000003782 -0.000001710 25 6 -0.000002530 -0.000002180 -0.000001185 26 6 0.000000244 0.000000891 0.000000333 27 6 -0.000000923 -0.000000514 -0.000000304 28 6 -0.000000894 -0.000000358 -0.000000290 29 6 0.000000173 0.000001193 0.000000448 30 6 0.000001334 0.000002581 0.000001168 31 6 0.000001377 0.000002388 0.000001063 32 1 0.000005583 -0.000005624 -0.000001108 33 1 0.000005839 0.000000830 0.000001220 34 1 -0.000001110 -0.000001000 -0.000000541 35 1 -0.000000031 0.000004077 0.000001454 36 1 -0.000000053 0.000003887 0.000001387 37 1 -0.000000082 0.000001043 0.000000350 38 1 -0.000000953 -0.000001804 -0.000000821 39 1 -0.000003928 -0.000005109 -0.000002453 40 1 -0.000003066 -0.000002226 -0.000001294 41 1 -0.000001789 -0.000001727 -0.000000900 42 1 0.000000140 0.000001262 0.000000464 43 1 0.000002262 0.000003796 0.000001711 44 1 0.000003445 0.000001991 0.000001265 45 1 0.000002607 0.000000016 0.000000418 46 1 -0.000004180 0.000001580 -0.000000100 47 1 -0.000004132 0.000004360 0.000000892 48 1 -0.000003438 0.000003120 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000029 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 3.23D-11 DEPred=-5.82D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.65010662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 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2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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-0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.067645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902057 8.102084 6.705082 2 9 0 -1.702577 11.028459 3.033259 3 9 0 2.318849 9.176361 -0.076728 4 8 0 1.178290 8.316417 4.488244 5 7 0 1.080194 11.285411 4.982139 6 7 0 2.363763 11.070302 5.335528 7 7 0 2.163341 13.021404 4.213837 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574652 4.013429 12.030582 10 6 0 2.969174 12.138507 4.854054 11 6 0 0.981857 12.445094 4.312194 12 6 0 0.046728 10.313288 5.239719 13 6 0 0.063703 9.133621 4.237823 14 6 0 -1.257050 8.317690 4.394704 15 6 0 -1.259673 7.087757 3.486269 16 6 0 -1.426511 7.894097 5.823191 17 6 0 -2.170209 7.374795 8.071381 18 6 0 -0.876673 7.028132 7.795304 19 6 0 2.819453 4.524327 11.314588 20 6 0 0.069480 6.386037 8.712874 21 6 0 -0.207122 6.275983 10.079608 22 6 0 0.688131 5.664697 10.935349 23 6 0 1.889297 5.153208 10.433603 24 6 0 2.179035 5.260840 9.070826 25 6 0 1.273944 5.871853 8.223247 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220323 9.175156 1.993057 28 6 0 1.315276 9.632000 0.691722 29 6 0 0.419276 10.535660 0.152272 30 6 0 -0.609693 11.000290 0.959583 31 6 0 -0.701808 10.541707 2.258270 32 1 0 4.029077 12.288404 4.976053 33 1 0 0.044310 12.819357 3.936141 34 1 0 0.998555 7.859080 5.327155 35 1 0 -2.084888 8.972547 4.124017 36 1 0 -2.727198 7.231699 8.980924 37 1 0 -1.123426 6.682035 10.483733 38 1 0 0.467977 5.586153 11.989920 39 1 0 3.106827 4.864799 8.684364 40 1 0 1.491691 5.950068 7.168662 41 1 0 1.938788 8.470473 2.379803 42 1 0 0.529076 10.867660 -0.869151 43 1 0 -1.335778 11.712353 0.596510 44 1 0 -0.907797 10.831038 5.207126 45 1 0 0.197750 9.919872 6.242131 46 1 0 -0.407907 6.452238 3.720874 47 1 0 -2.174110 6.514475 3.626850 48 1 0 -1.195156 7.385548 2.441269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846102 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648606 4.215631 4.783236 0.000000 5 N 5.381489 3.407047 5.619119 3.011392 0.000000 6 N 6.197972 4.673041 5.734243 3.115626 1.348594 7 N 7.487607 4.506763 5.763461 4.814824 2.185673 8 N 2.551168 5.225256 7.393327 2.797032 4.522067 9 N 9.328762 12.570267 13.221946 9.008058 10.429985 10 C 7.361411 5.135441 5.788768 4.236680 2.076638 11 C 6.298606 3.293739 5.633364 4.137095 1.342893 12 C 3.966364 2.905168 5.892346 2.415086 1.442020 13 C 3.993390 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753271 3.991305 5.464708 2.908130 5.033180 16 C 1.731539 4.205253 7.104995 2.957266 4.300226 17 C 1.712111 6.241042 9.475703 4.993792 5.949911 18 C 2.538531 6.273899 8.763284 4.101121 5.465130 19 C 8.172121 11.460056 12.314792 7.979494 9.425348 20 C 3.975685 7.546541 9.492242 4.775282 6.240495 21 C 4.688789 8.629799 10.860197 6.111144 7.261937 22 C 6.060154 9.845225 11.672911 6.988349 8.196758 23 C 6.749431 10.108671 11.262208 6.771906 8.244818 24 C 6.283861 9.207853 9.951311 5.598044 7.363441 25 C 4.971694 7.898496 8.994509 4.464895 6.312600 26 C 5.203092 2.364142 3.615169 2.348882 2.871535 27 C 6.352061 3.613875 2.343239 2.639159 3.661615 28 C 7.502469 4.066981 1.343607 4.020336 4.603988 29 C 7.739048 3.611813 2.347022 4.929685 4.932195 30 C 6.831199 2.344210 3.602362 4.780325 4.372410 31 C 5.528742 1.356124 4.054720 3.668715 3.338875 32 H 8.279821 6.181728 6.175783 4.913414 3.114795 33 H 6.212952 2.659722 5.877760 4.676238 2.126066 34 H 4.143973 4.754265 5.716673 0.972230 3.444625 35 H 2.843829 2.358535 6.089392 3.348358 4.012911 36 H 2.442868 7.130214 10.549188 6.050919 6.849751 37 H 4.411153 8.645020 11.383947 6.626838 7.504301 38 H 6.754002 10.702885 12.724751 8.014612 9.053470 39 H 7.106635 9.646557 9.796286 5.765444 7.683617 40 H 4.914377 7.286628 7.974260 3.589215 5.780665 41 H 6.502117 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586835 5.969255 5.892015 43 H 7.266493 2.557342 4.498978 5.744434 5.025231 44 H 3.697044 2.323004 6.408456 3.345425 2.051628 45 H 3.623187 3.890638 6.706702 2.570729 2.056935 46 H 4.224721 4.805287 5.410899 2.565158 5.211985 47 H 3.539198 4.577199 6.402250 3.902253 5.932043 48 H 4.648336 3.725416 4.679268 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685981 0.000000 9 N 9.802523 12.009867 7.607105 0.000000 10 C 1.318864 1.356005 6.148283 10.857534 0.000000 11 C 2.201574 1.318223 5.760071 11.721308 2.082555 12 C 2.439447 3.586973 3.289176 9.912128 3.467110 13 C 3.200932 4.418587 2.955142 9.963444 4.225026 14 C 4.644601 5.818652 2.463625 10.008928 5.715822 15 C 5.692953 6.888726 3.133411 10.287248 6.727857 16 C 4.969132 6.462687 1.301350 8.865829 6.186783 17 C 6.457443 8.095955 2.300788 7.744513 7.710862 18 C 5.734986 7.614978 1.376318 6.843998 7.039703 19 C 8.877308 11.092856 6.465354 1.159306 9.986824 20 C 6.213899 8.285751 2.455674 5.377982 7.509302 21 C 7.218119 9.248084 3.729224 4.819468 8.471391 22 C 7.961551 10.073535 4.867494 3.501175 9.170361 23 C 7.824800 10.033399 5.070902 2.586476 9.005105 24 C 6.909155 9.155159 4.228730 3.501990 8.106034 25 C 6.045701 8.245148 2.849338 4.821078 7.314111 26 C 3.629081 4.166225 4.411394 11.314360 4.264344 27 C 4.008883 4.540349 5.169763 11.529882 4.474956 28 C 4.973225 4.961105 6.512326 12.854682 5.132539 29 C 5.561746 5.071192 7.179928 13.913667 5.583713 30 C 5.291053 4.729142 6.659036 13.743798 5.410243 31 C 4.375689 4.264060 5.336798 12.506182 4.771160 32 H 2.094341 2.144582 6.878299 10.883386 1.077380 33 H 3.224491 2.146679 6.089720 12.471072 3.140215 34 H 3.489385 5.407937 1.967709 8.146241 4.735045 35 H 5.065455 5.869306 3.314984 10.914990 6.008311 36 H 7.344500 8.953389 3.340411 7.705258 8.576507 37 H 7.610610 9.502738 4.075148 5.620155 8.843967 38 H 8.828976 10.891495 5.825489 3.482319 10.005494 39 H 7.090495 9.349117 4.862102 3.484374 8.221743 40 H 5.507966 7.693237 2.492084 5.632723 6.770313 41 H 3.959296 4.911728 4.922407 10.755409 4.542916 42 H 6.473421 5.757273 8.248439 14.921766 6.350134 43 H 6.046249 5.200241 7.413646 14.632968 6.069671 44 H 3.282810 3.900796 3.764381 10.636338 4.106706 45 H 2.614772 4.194880 2.694358 8.932844 3.811809 46 H 5.622791 7.071652 2.925223 9.532041 6.709875 47 H 6.653378 7.842076 3.442704 10.484570 7.719400 48 H 5.883881 6.795908 4.133231 11.228409 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437206 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865805 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504106 1.499574 2.477745 17 C 7.055135 4.644121 4.772840 3.903955 4.683452 18 C 6.702959 4.263324 4.239465 3.656738 4.326434 19 C 10.730742 8.837652 8.883713 8.882133 9.192009 20 C 7.543910 5.242768 5.251222 4.912999 5.438424 21 C 8.528462 6.307836 6.508909 6.130991 6.725991 22 C 9.482944 7.379769 7.568368 7.321348 7.829932 23 C 9.563822 7.549697 7.587106 7.508779 7.869177 24 C 8.700075 6.689644 6.544538 6.558745 6.808055 25 C 7.654354 5.489430 5.290314 5.200557 5.507867 26 C 3.286685 2.527581 1.516864 2.516092 3.004560 27 C 4.015937 3.635035 2.525563 3.555352 3.568935 28 C 4.597008 4.770497 3.793369 4.696419 4.573077 29 C 4.611657 5.105914 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702608 31 C 3.267447 3.082453 2.547026 3.133512 3.707960 32 H 3.122628 4.453056 5.120726 6.636843 7.565518 33 H 1.077258 2.824837 3.698112 4.708378 5.895252 34 H 4.697014 2.633772 1.919648 2.483454 3.013868 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920455 5.584574 5.822666 4.937016 5.689076 37 H 8.702468 6.484978 6.814025 6.306306 7.010540 38 H 10.308084 8.251573 8.534809 8.253745 8.806342 39 H 9.005123 7.135532 6.874240 7.026171 7.143393 40 H 7.113698 4.984619 4.556751 4.566843 4.735436 41 H 4.521887 3.892939 2.721754 3.781077 3.655998 42 H 5.435038 6.152908 5.413376 6.115616 6.037961 43 H 4.440119 5.042628 4.676277 5.094724 5.453750 44 H 2.641377 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845421 4.211857 46 H 6.180244 4.173881 2.771185 2.157545 1.088315 47 H 6.752930 4.686625 3.498718 2.163835 1.088398 48 H 5.817108 4.236184 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708589 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791507 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723858 10.261830 6.736604 27 C 4.828743 7.189091 6.532471 10.539372 7.366108 28 C 6.072040 8.467759 7.876906 11.882598 8.742262 29 C 6.522584 8.911161 8.508712 12.903266 9.519749 30 C 5.828405 8.133701 7.910524 12.685553 9.047989 31 C 4.499299 6.780692 6.560071 11.429131 7.715334 32 H 7.056275 8.494454 7.725608 10.095598 8.029955 33 H 5.475623 7.186623 7.019945 11.443356 8.012827 34 H 2.475525 4.219760 3.209161 7.091234 3.807378 35 H 2.117476 4.259316 4.326532 9.774637 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934008 37 H 4.825101 2.719395 2.721822 4.570812 2.155593 38 H 6.851586 5.051159 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031657 2.676574 4.580872 2.144141 41 H 4.849161 7.104817 6.271748 9.807039 6.924374 42 H 7.579830 9.970925 9.580756 13.925774 10.588265 43 H 6.473446 8.682418 8.600892 13.557686 9.809167 44 H 3.045361 4.662966 4.600188 9.537719 5.744856 45 H 2.630114 3.928206 3.453823 7.855893 4.313816 46 H 2.745222 4.783694 4.141543 8.473322 5.015210 47 H 2.699292 4.527033 4.395816 9.380708 5.560381 48 H 3.427760 5.713930 5.375395 10.150835 6.475442 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002526 7.889290 6.678367 27 C 8.708335 9.621389 9.373708 8.144680 7.051947 28 C 10.085283 11.002940 10.737473 9.490127 8.418093 29 C 10.820777 11.835257 11.697757 10.510047 9.360673 30 C 10.278910 11.387221 11.410100 10.320395 9.088991 31 C 8.922692 10.050316 10.128466 9.088329 7.828926 32 H 8.952143 9.515704 9.234421 8.341252 7.701114 33 H 8.978927 10.029584 10.217183 9.383667 8.255851 34 H 5.152248 6.030217 5.847305 4.707383 3.523104 35 H 6.801950 8.063854 8.378089 7.511906 6.140012 36 H 2.910547 4.235534 5.267109 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289011 9.090318 8.710361 7.424907 6.429672 42 H 11.895411 12.901253 12.738030 11.530912 10.401183 43 H 10.988955 12.147508 12.255281 11.215613 9.954357 44 H 6.706754 7.877221 8.208384 7.448746 6.200846 45 H 5.307361 6.353997 6.568932 5.799447 4.633516 46 H 6.364344 7.339630 7.212860 6.060832 4.841160 47 H 6.750111 7.894853 8.043396 7.082256 5.781774 48 H 7.781488 8.868905 8.852943 7.736315 6.466761 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146371 5.145841 5.725093 6.274682 6.269726 33 H 3.384813 4.294040 4.722378 4.435486 3.549172 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235087 8.257737 9.529633 9.937885 9.111970 37 H 8.324816 9.154255 10.513469 11.134156 10.469989 38 H 10.034884 10.648203 12.030630 12.830818 12.334608 39 H 8.106742 8.179955 9.477246 10.591421 10.541775 40 H 5.850913 6.104238 7.452415 8.450293 8.274854 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360031 3.612584 4.717628 5.485753 5.324492 47 H 3.996328 4.612015 5.523564 5.913398 5.448325 48 H 2.664191 3.039429 3.796015 4.215342 3.950255 31 32 33 34 35 31 C 0.000000 32 H 5.728749 0.000000 33 H 2.925684 4.152312 0.000000 34 H 4.416534 5.378312 5.239260 0.000000 35 H 2.802889 7.007242 4.400764 3.492130 0.000000 36 H 7.762244 9.341119 8.022032 5.255937 5.199294 37 H 9.095772 9.397563 9.049932 5.698994 6.827652 38 H 10.983210 10.334211 10.833377 7.059755 8.936286 39 H 9.382306 8.349373 9.757030 4.968036 8.038922 40 H 7.071530 7.170800 7.728598 2.697899 5.585442 41 H 3.358203 5.068178 4.992397 3.153525 4.414106 42 H 3.376697 6.959521 5.209122 6.904069 5.946090 43 H 2.129267 6.949382 3.779317 6.532674 4.528908 44 H 2.970167 5.152672 2.544665 3.532863 2.452072 45 H 4.131226 4.678885 3.707849 2.392767 3.254884 46 H 4.353085 7.437952 6.386786 2.556849 3.053973 47 H 4.501032 8.581267 6.690933 3.842501 2.509434 48 H 3.199722 7.599720 5.770372 3.655809 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687326 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178067 8.845866 10.140854 7.356133 5.430055 42 H 10.993066 12.212214 13.901573 11.573625 9.471841 43 H 9.607846 11.095331 13.061150 11.490828 9.186495 44 H 5.523316 6.715899 8.683770 7.987766 5.781785 45 H 4.825203 5.497298 7.203556 6.323053 4.276925 46 H 5.801275 6.804486 8.360286 6.285662 3.968361 47 H 5.430141 6.938938 8.819487 7.495878 5.128459 48 H 6.718475 8.073493 9.858020 7.989836 5.623877 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181811 6.118638 1.767397 0.000000 46 H 3.373236 6.437563 6.188005 4.651099 4.329901 47 H 4.721968 6.816998 6.074842 4.767970 4.905319 48 H 3.316993 5.104602 4.705758 4.427634 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769535003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371062946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000014 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2038 1010. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000004749 0.000001695 2 9 0.000002536 0.000003794 0.000001752 3 9 -0.000001952 -0.000001767 -0.000001020 4 8 -0.000000782 -0.000001208 -0.000000598 5 7 0.000004084 -0.000000865 0.000000112 6 7 0.000003964 -0.000003114 -0.000000392 7 7 0.000006437 -0.000002512 0.000000101 8 7 -0.000001425 0.000001071 0.000000233 9 7 -0.000003464 -0.000006631 -0.000002920 10 6 0.000005230 -0.000003999 -0.000000591 11 6 0.000005315 -0.000000810 0.000000663 12 6 0.000002603 0.000000302 0.000000594 13 6 0.000000145 0.000000893 0.000000263 14 6 -0.000000899 0.000002686 0.000000754 15 6 -0.000003323 0.000002999 0.000000647 16 6 -0.000000507 0.000002537 0.000000890 17 6 -0.000000339 0.000003195 0.000001013 18 6 -0.000000965 0.000001319 0.000000298 19 6 -0.000002709 -0.000005416 -0.000002284 20 6 -0.000001519 -0.000000397 -0.000000414 21 6 -0.000000957 -0.000000299 -0.000000324 22 6 -0.000001437 -0.000001908 -0.000000930 23 6 -0.000002600 -0.000003599 -0.000001661 24 6 -0.000003056 -0.000003744 -0.000001887 25 6 -0.000002675 -0.000002111 -0.000001172 26 6 0.000000334 0.000000885 0.000000459 27 6 -0.000000849 -0.000000575 -0.000000379 28 6 -0.000001169 -0.000000253 -0.000000084 29 6 0.000000301 0.000001166 0.000000395 30 6 0.000001416 0.000002563 0.000001084 31 6 0.000001265 0.000002440 0.000001104 32 1 0.000005590 -0.000005611 -0.000001152 33 1 0.000005831 0.000000893 0.000001283 34 1 -0.000001094 -0.000000993 -0.000000537 35 1 -0.000000091 0.000004122 0.000001456 36 1 -0.000000032 0.000003893 0.000001371 37 1 -0.000000088 0.000001018 0.000000354 38 1 -0.000000952 -0.000001832 -0.000000785 39 1 -0.000003879 -0.000005095 -0.000002440 40 1 -0.000003038 -0.000002208 -0.000001262 41 1 -0.000001774 -0.000001731 -0.000000906 42 1 0.000000122 0.000001259 0.000000509 43 1 0.000002248 0.000003809 0.000001725 44 1 0.000003450 0.000002065 0.000001216 45 1 0.000002591 -0.000000002 0.000000428 46 1 -0.000004184 0.000001595 -0.000000136 47 1 -0.000004154 0.000004312 0.000000915 48 1 -0.000003453 0.000003118 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006631 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000052 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.59D-11 DEPred=-1.07D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.58023718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92665 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00001 -0.00001 2.15021 A41 2.14722 0.00000 0.00000 0.00001 0.00001 2.14723 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 -0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00001 -0.00001 -3.12019 D5 1.23638 0.00000 0.00000 -0.00002 -0.00002 1.23636 D6 -0.85901 -0.00000 0.00000 -0.00003 -0.00003 -0.85903 D7 -2.94171 -0.00000 0.00000 -0.00003 -0.00003 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00821 D11 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13762 D12 -3.07224 0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 0.00000 0.00000 0.00001 0.00001 0.08154 D14 -1.35377 0.00000 0.00000 0.00003 0.00003 -1.35374 D15 2.79097 0.00000 0.00000 0.00003 0.00003 2.79101 D16 0.74361 0.00000 0.00000 0.00003 0.00003 0.74364 D17 1.70187 0.00000 0.00000 0.00003 0.00003 1.70189 D18 -0.43658 0.00000 0.00000 0.00003 0.00003 -0.43655 D19 -2.48394 0.00000 0.00000 0.00003 0.00003 -2.48391 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00000 3.13061 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D25 3.13470 -0.00000 0.00000 -0.00001 -0.00001 3.13470 D26 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00000 0.00001 0.00001 -3.13887 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01049 D29 -3.13889 0.00000 0.00000 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0.00000 3.13734 D85 0.00458 0.00000 0.00000 -0.00000 -0.00000 0.00458 D86 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D87 -3.12309 0.00000 0.00000 -0.00000 -0.00000 -3.12309 D88 0.01113 0.00000 0.00000 -0.00000 -0.00000 0.01113 D89 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D90 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D91 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D92 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D93 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D94 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D95 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.187528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902086 8.102012 6.705054 2 9 0 -1.702557 11.028486 3.033293 3 9 0 2.318813 9.176364 -0.076753 4 8 0 1.178280 8.316377 4.488215 5 7 0 1.080230 11.285377 4.982136 6 7 0 2.363810 11.070237 5.335471 7 7 0 2.163377 13.021374 4.213842 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574668 4.013529 12.030632 10 6 0 2.969219 12.138445 4.854003 11 6 0 0.981887 12.445080 4.312229 12 6 0 0.046759 10.313261 5.239725 13 6 0 0.063704 9.133605 4.237816 14 6 0 -1.257059 8.317692 4.394701 15 6 0 -1.259710 7.087768 3.486254 16 6 0 -1.426517 7.894084 5.823184 17 6 0 -2.170238 7.374726 8.071354 18 6 0 -0.876686 7.028109 7.795295 19 6 0 2.819467 4.524406 11.314625 20 6 0 0.069473 6.386036 8.712874 21 6 0 -0.207164 6.275933 10.079597 22 6 0 0.688096 5.664673 10.935350 23 6 0 1.889303 5.153259 10.433628 24 6 0 2.179075 5.260939 9.070862 25 6 0 1.273978 5.871926 8.223271 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220304 9.175149 1.993041 28 6 0 1.315254 9.632010 0.691712 29 6 0 0.419265 10.535694 0.152282 30 6 0 -0.609690 11.000328 0.959608 31 6 0 -0.701802 10.541729 2.258289 32 1 0 4.029130 12.288322 4.975965 33 1 0 0.044332 12.819374 3.936226 34 1 0 0.998554 7.859052 5.327133 35 1 0 -2.084891 8.972564 4.124029 36 1 0 -2.727237 7.231603 8.980887 37 1 0 -1.123502 6.681927 10.483706 38 1 0 0.467914 5.586092 11.989912 39 1 0 3.106900 4.864957 8.684418 40 1 0 1.491753 5.950178 7.168695 41 1 0 1.938761 8.470449 2.379771 42 1 0 0.529063 10.867706 -0.869137 43 1 0 -1.335766 11.712410 0.596550 44 1 0 -0.907760 10.831024 5.207151 45 1 0 0.197792 9.919834 6.242131 46 1 0 -0.407942 6.452242 3.720834 47 1 0 -2.174147 6.514489 3.626849 48 1 0 -1.195214 7.385569 2.441256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846127 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648624 4.215631 4.783234 0.000000 5 N 5.381551 3.407034 5.619109 3.011400 0.000000 6 N 6.198046 4.673018 5.734191 3.115617 1.348595 7 N 7.487668 4.506744 5.763460 4.814840 2.185673 8 N 2.551169 5.225244 7.393337 2.797033 4.522046 9 N 9.328763 12.570236 13.221982 9.008065 10.429922 10 C 7.361482 5.135415 5.788723 4.236682 2.076638 11 C 6.298659 3.293729 5.633386 4.137116 1.342892 12 C 3.966421 2.905167 5.892343 2.415088 1.442021 13 C 3.993414 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065992 5.789480 2.437134 3.822977 15 C 3.753234 3.991309 5.464712 2.908126 5.033180 16 C 1.731540 4.205255 7.104998 2.957269 4.300233 17 C 1.712111 6.241053 9.475712 4.993812 5.949957 18 C 2.538531 6.273894 8.763296 4.101134 5.465136 19 C 8.172123 11.460027 12.314823 7.979500 9.425290 20 C 3.975686 7.546527 9.492260 4.775292 6.240478 21 C 4.688786 8.629795 10.860226 6.111172 7.261957 22 C 6.060151 9.845213 11.672945 6.988374 8.196758 23 C 6.749431 10.108645 11.262237 6.771914 8.244770 24 C 6.283864 9.207817 9.951329 5.598031 7.363354 25 C 4.971697 7.898464 8.994521 4.464879 6.312522 26 C 5.203107 2.364142 3.615168 2.348881 2.871527 27 C 6.352069 3.613875 2.343240 2.639156 3.661608 28 C 7.502475 4.066980 1.343608 4.020334 4.603976 29 C 7.739057 3.611814 2.347022 4.929684 4.932179 30 C 6.831213 2.344210 3.602362 4.780324 4.372393 31 C 5.528760 1.356124 4.054720 3.668715 3.338861 32 H 8.279897 6.181698 6.175712 4.913409 3.114795 33 H 6.212993 2.659734 5.877821 4.676271 2.126067 34 H 4.143994 4.754263 5.716676 0.972230 3.444618 35 H 2.843827 2.358538 6.089394 3.348357 4.012910 36 H 2.442867 7.130228 10.549196 6.050941 6.849809 37 H 4.411147 8.645029 11.383982 6.626880 7.504362 38 H 6.753998 10.702879 12.724791 8.014646 9.053491 39 H 7.106639 9.646511 9.796297 5.765414 7.683493 40 H 4.914384 7.286589 7.974260 3.589169 5.780548 41 H 6.502124 4.497759 2.584041 2.246688 3.928511 42 H 8.763002 4.498326 2.586835 5.969253 5.891998 43 H 7.266508 2.557343 4.498979 5.744433 5.025212 44 H 3.697101 2.323005 6.408457 3.345427 2.051627 45 H 3.623260 3.890639 6.706696 2.570730 2.056937 46 H 4.224697 4.805284 5.410887 2.565145 5.211979 47 H 3.539134 4.577213 6.402260 3.902245 5.932044 48 H 4.648298 3.725420 4.679284 3.269544 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846362 6.685963 0.000000 9 N 9.802473 12.009796 7.607109 0.000000 10 C 1.318864 1.356005 6.148270 10.857478 0.000000 11 C 2.201574 1.318223 5.760048 11.721234 2.082555 12 C 2.439448 3.586974 3.289148 9.912072 3.467111 13 C 3.200918 4.418591 2.955134 9.963435 4.225018 14 C 4.644593 5.818652 2.463629 10.008938 5.715816 15 C 5.692939 6.888729 3.133435 10.287300 6.727847 16 C 4.969144 6.462694 1.301349 8.865831 6.186794 17 C 6.457511 8.096001 2.300788 7.744512 7.710927 18 C 5.735011 7.614986 1.376318 6.843999 7.039725 19 C 8.877264 11.092792 6.465358 1.159305 9.986775 20 C 6.213901 8.285736 2.455675 5.377983 7.509303 21 C 7.218171 9.248109 3.729226 4.819467 8.471441 22 C 7.961582 10.073538 4.867496 3.501174 9.170389 23 C 7.824768 10.033349 5.070905 2.586476 9.005069 24 C 6.909067 9.155066 4.228732 3.501992 8.105943 25 C 6.045623 8.245068 2.849339 4.821080 7.314033 26 C 3.629047 4.166223 4.411392 11.314358 4.264317 27 C 4.008841 4.540351 5.169767 11.529899 4.474923 28 C 4.973175 4.961099 6.512332 12.854703 5.132493 29 C 5.561694 5.071174 7.179931 13.913677 5.583660 30 C 5.291008 4.729119 6.659034 13.743791 5.410196 31 C 4.375654 4.264045 5.336793 12.506170 4.771125 32 H 2.094341 2.144582 6.878290 10.883338 1.077380 33 H 3.224491 2.146678 6.089695 12.470989 3.140214 34 H 3.489370 5.407938 1.967714 8.146245 4.735038 35 H 5.065448 5.869303 3.314982 10.914990 6.008303 36 H 7.344584 8.953449 3.340410 7.705255 8.576589 37 H 7.610712 9.502807 4.075150 5.620153 8.844067 38 H 8.829035 10.891523 5.825492 3.482317 10.005552 39 H 7.090355 9.348979 4.862103 3.484377 8.221598 40 H 5.507830 7.693116 2.492086 5.632724 6.770181 41 H 3.959258 4.911739 4.922416 10.755438 4.542892 42 H 6.473367 5.757252 8.248443 14.921779 6.350077 43 H 6.046207 5.200211 7.413642 14.632954 6.069622 44 H 3.282813 3.900792 3.764348 10.636272 4.106706 45 H 2.614784 4.194881 2.694324 8.932775 3.811817 46 H 5.622769 7.071649 2.925263 9.532116 6.709858 47 H 6.653366 7.842080 3.442722 10.484619 7.719392 48 H 5.883869 6.795917 4.133255 11.228471 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437218 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865815 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891951 2.504109 1.499575 2.477744 17 C 7.055169 4.644156 4.772857 3.903954 4.683433 18 C 6.702957 4.263322 4.239470 3.656740 4.326442 19 C 10.730673 8.837600 8.883703 8.882142 9.192057 20 C 7.543885 5.242745 5.251220 4.913003 5.438447 21 C 8.528468 6.307841 6.508922 6.130996 6.726002 22 C 9.482931 7.379758 7.568376 7.321354 7.829954 23 C 9.563765 7.549651 7.587098 7.508787 7.869219 24 C 8.699985 6.689569 6.544515 6.558753 6.808112 25 C 7.654275 5.489359 5.290290 5.200564 5.507919 26 C 3.286699 2.527579 1.516864 2.516092 3.004562 27 C 4.015959 3.635033 2.525562 3.555352 3.568937 28 C 4.597025 4.770493 3.793368 4.696419 4.573081 29 C 4.611666 5.105910 4.334036 5.072250 5.081586 30 C 3.982524 4.384335 3.832070 4.406301 4.702616 31 C 3.267449 3.082450 2.547026 3.133514 3.707965 32 H 3.122628 4.453057 5.120713 6.636834 7.565502 33 H 1.077258 2.824839 3.698138 4.708392 5.895278 34 H 4.697017 2.633761 1.919646 2.483460 3.013880 35 H 4.636693 2.754302 2.157624 1.089691 2.154098 36 H 7.920499 5.584618 5.822687 4.937014 5.689052 37 H 8.702513 6.485016 6.814053 6.306310 7.010534 38 H 10.308090 8.251578 8.534825 8.253751 8.806357 39 H 9.004998 7.135432 6.874203 7.026179 7.143464 40 H 7.113587 4.984518 4.556707 4.566852 4.735507 41 H 4.521913 3.892938 2.721754 3.781077 3.655999 42 H 5.435045 6.152903 5.413375 6.115619 6.037969 43 H 4.440111 5.042624 4.676277 5.094728 5.453758 44 H 2.641369 1.086392 2.182793 2.664381 4.134891 45 H 3.273560 1.087388 2.157177 2.845426 4.211860 46 H 6.180249 4.173877 2.771178 2.157545 1.088315 47 H 6.752941 4.686626 3.498718 2.163836 1.088399 48 H 5.817127 4.236190 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015634 2.496410 3.708590 1.398779 22 C 5.964570 4.392815 3.763967 2.446795 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520975 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835228 6.192131 5.723863 10.261828 6.736606 27 C 4.828746 7.189101 6.532480 10.539387 7.366120 28 C 6.072043 8.467768 7.876915 11.882616 8.742274 29 C 6.522588 8.911169 8.508719 12.903273 9.519756 30 C 5.828408 8.133710 7.910527 12.685546 9.047988 31 C 4.499302 6.780703 6.560072 11.429118 7.715330 32 H 7.056287 8.494528 7.725638 10.095558 8.029966 33 H 5.475626 7.186639 7.019931 11.443280 8.012792 34 H 2.475533 4.219782 3.209177 7.091238 3.807389 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825101 2.719388 2.721822 4.570812 2.155594 38 H 6.851586 5.051154 4.634887 2.667020 3.396711 39 H 6.157446 5.875625 4.619386 2.667693 3.397125 40 H 3.755725 4.031663 2.676577 4.580872 2.144142 41 H 4.849164 7.104829 6.271761 9.807065 6.924392 42 H 7.579834 9.970933 9.580763 13.925784 10.588273 43 H 6.473449 8.682426 8.600893 13.557673 9.809162 44 H 3.045360 4.662993 4.600176 9.537657 5.744823 45 H 2.630125 3.928256 3.453823 7.855828 4.313787 46 H 2.745229 4.783690 4.141567 8.473393 5.015254 47 H 2.699282 4.526991 4.395811 9.380752 5.560394 48 H 3.427759 5.713912 5.375405 10.150892 6.475469 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002525 7.889276 6.678352 27 C 8.708359 9.621413 9.373722 8.144681 7.051945 28 C 10.085306 11.002964 10.737489 9.490132 8.418095 29 C 10.820793 11.835273 11.697765 10.510045 9.360669 30 C 10.278918 11.387226 11.410094 10.320380 9.088978 31 C 8.922698 10.050318 10.128455 9.088308 7.828907 32 H 8.952210 9.515751 9.234396 8.341162 7.701038 33 H 8.978913 10.029552 10.217117 9.383579 8.255774 34 H 5.152275 6.030239 5.847311 4.707369 3.523087 35 H 6.801946 8.063851 8.378087 7.511905 6.140011 36 H 2.910539 4.235528 5.267107 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289042 9.090351 8.710385 7.424918 6.429678 42 H 11.895427 12.901270 12.738040 11.530913 10.401183 43 H 10.988958 12.147507 12.255269 11.215593 9.954340 44 H 6.706744 7.877195 8.208328 7.448668 6.200775 45 H 5.307368 6.353983 6.568874 5.799354 4.633427 46 H 6.364375 7.339673 7.212926 6.060912 4.841236 47 H 6.750103 7.894860 8.043433 7.082317 5.781829 48 H 7.781503 8.868933 8.852992 7.736379 6.466817 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146335 5.145793 5.725027 6.274611 6.269665 33 H 3.384857 4.294095 4.722436 4.435539 3.549215 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037526 36 H 7.235102 8.257750 9.529643 9.937895 9.111982 37 H 8.324842 9.154287 10.513499 11.134180 10.470007 38 H 10.034902 10.648233 12.030660 12.830839 12.334618 39 H 8.106717 8.179947 9.477243 10.591411 10.541751 40 H 5.850884 6.104221 7.452405 8.450280 8.274832 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443952 4.433379 5.669102 6.124916 5.452022 46 H 3.360022 3.612572 4.717617 5.485746 5.324487 47 H 3.996335 4.612021 5.523575 5.913416 5.448344 48 H 2.664202 3.039444 3.796031 4.215356 3.950267 31 32 33 34 35 31 C 0.000000 32 H 5.728705 0.000000 33 H 2.925722 4.152311 0.000000 34 H 4.416534 5.378302 5.239270 0.000000 35 H 2.802892 7.007232 4.400774 3.492134 0.000000 36 H 7.762257 9.341215 8.022055 5.255961 5.199290 37 H 9.095790 9.397685 9.049949 5.699034 6.827648 38 H 10.983218 10.334293 10.833359 7.059784 8.936281 39 H 9.382275 8.349220 9.756915 4.968007 8.038922 40 H 7.071500 7.170663 7.728501 2.697850 5.585444 41 H 3.358204 5.068137 4.992450 3.153528 4.414106 42 H 3.376697 6.959442 5.209173 6.904070 5.946094 43 H 2.129267 6.949320 3.779348 6.532674 4.528913 44 H 2.970168 5.152674 2.544654 3.532853 2.452074 45 H 4.131225 4.678896 3.707840 2.392752 3.254891 46 H 4.353079 7.437929 6.386807 2.556862 3.053972 47 H 4.501046 8.581253 6.690959 3.842505 2.509439 48 H 3.199731 7.599704 5.770411 3.655830 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265519 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466540 0.000000 41 H 8.178080 8.845904 10.140894 7.356133 5.430043 42 H 10.993075 12.212238 13.901595 11.573619 9.471831 43 H 9.607856 11.095344 13.061153 11.490800 9.186471 44 H 5.523350 6.715920 8.683757 7.987668 5.781693 45 H 4.825262 5.497346 7.203560 6.322931 4.276800 46 H 5.801266 6.804500 8.360323 6.285758 3.968457 47 H 5.430090 6.938903 8.819480 7.495960 5.128542 48 H 6.718450 8.073491 9.858040 7.989915 5.623950 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477668 7.181806 6.118636 1.767398 0.000000 46 H 3.373221 6.437556 6.188002 4.651095 4.329901 47 H 4.721969 6.817018 6.074864 4.767973 4.905320 48 H 3.317008 5.104616 4.705767 4.427637 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769899705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371427694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000032 -0.000025 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 0.000004710 0.000001682 2 9 0.000002548 0.000003730 0.000001768 3 9 -0.000002256 -0.000001623 -0.000000770 4 8 -0.000000983 -0.000000871 -0.000000419 5 7 0.000003926 -0.000001371 0.000000520 6 7 0.000003849 -0.000003137 -0.000000646 7 7 0.000006082 -0.000002571 0.000000081 8 7 -0.000001075 0.000000860 0.000000203 9 7 -0.000003201 -0.000006733 -0.000002878 10 6 0.000005348 -0.000003900 -0.000000528 11 6 0.000005685 -0.000000473 0.000000532 12 6 0.000002676 0.000000814 0.000000617 13 6 0.000000521 0.000000485 0.000000442 14 6 -0.000000927 0.000002800 0.000000890 15 6 -0.000003307 0.000002883 0.000000310 16 6 -0.000001133 0.000002822 0.000000745 17 6 -0.000000202 0.000003287 0.000001259 18 6 -0.000001110 0.000001304 0.000000221 19 6 -0.000003336 -0.000005181 -0.000002449 20 6 -0.000001544 -0.000000363 -0.000000398 21 6 -0.000000890 -0.000000299 -0.000000198 22 6 -0.000001429 -0.000001874 -0.000000822 23 6 -0.000002320 -0.000003716 -0.000001736 24 6 -0.000003099 -0.000003758 -0.000001840 25 6 -0.000002535 -0.000002155 -0.000001171 26 6 0.000000085 0.000000854 0.000000214 27 6 -0.000000962 -0.000000433 -0.000000323 28 6 -0.000000547 -0.000000441 -0.000000628 29 6 0.000000018 0.000001156 0.000000589 30 6 0.000001324 0.000002591 0.000001155 31 6 0.000001521 0.000002375 0.000001006 32 1 0.000005577 -0.000005652 -0.000001065 33 1 0.000005844 0.000000703 0.000001122 34 1 -0.000001131 -0.000001007 -0.000000514 35 1 0.000000012 0.000004077 0.000001441 36 1 -0.000000108 0.000003889 0.000001369 37 1 -0.000000069 0.000001019 0.000000354 38 1 -0.000000943 -0.000001818 -0.000000827 39 1 -0.000003916 -0.000005131 -0.000002444 40 1 -0.000003076 -0.000002243 -0.000001272 41 1 -0.000001812 -0.000001753 -0.000000883 42 1 0.000000150 0.000001265 0.000000442 43 1 0.000002278 0.000003794 0.000001703 44 1 0.000003466 0.000001867 0.000001330 45 1 0.000002627 0.000000063 0.000000405 46 1 -0.000004200 0.000001581 -0.000000037 47 1 -0.000004134 0.000004424 0.000000862 48 1 -0.000003432 0.000003150 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000074 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.91D-11 DEPred=-3.19D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.03995475D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44006 0.55994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 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2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -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 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.564118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902069 8.102053 6.705070 2 9 0 -1.702568 11.028471 3.033274 3 9 0 2.318832 9.176361 -0.076739 4 8 0 1.178286 8.316400 4.488232 5 7 0 1.080210 11.285397 4.982137 6 7 0 2.363784 11.070275 5.335503 7 7 0 2.163357 13.021391 4.213837 8 7 0 -0.479514 7.325991 6.511640 9 7 0 3.574659 4.013470 12.030603 10 6 0 2.969194 12.138481 4.854031 11 6 0 0.981871 12.445088 4.312208 12 6 0 0.046742 10.313277 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259689 7.087763 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170221 7.374766 8.071370 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819459 4.524359 11.314604 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207142 6.275958 10.079603 22 6 0 0.688114 5.664683 10.935349 23 6 0 1.889300 5.153229 10.433614 24 6 0 2.179054 5.260886 9.070842 25 6 0 1.273960 5.871888 8.223259 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220314 9.175153 1.993050 28 6 0 1.315266 9.632003 0.691718 29 6 0 0.419271 10.535673 0.152276 30 6 0 -0.609692 11.000305 0.959593 31 6 0 -0.701805 10.541717 2.258278 32 1 0 4.029100 12.288369 4.976014 33 1 0 0.044320 12.819364 3.936176 34 1 0 0.998555 7.859069 5.327146 35 1 0 -2.084889 8.972555 4.124023 36 1 0 -2.727215 7.231658 8.980908 37 1 0 -1.123462 6.681982 10.483721 38 1 0 0.467946 5.586120 11.989916 39 1 0 3.106861 4.864872 8.684388 40 1 0 1.491721 5.950122 7.168678 41 1 0 1.938776 8.470462 2.379790 42 1 0 0.529069 10.867677 -0.869145 43 1 0 -1.335773 11.712377 0.596527 44 1 0 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6.241048 9.475707 4.993801 5.949932 18 C 2.538531 6.273897 8.763289 4.101127 5.465133 19 C 8.172122 11.460045 12.314805 7.979497 9.425325 20 C 3.975685 7.546535 9.492250 4.775286 6.240489 21 C 4.688788 8.629799 10.860210 6.111157 7.261949 22 C 6.060153 9.845221 11.672926 6.988361 8.196761 23 C 6.749431 10.108661 11.262220 6.771910 8.244799 24 C 6.283862 9.207837 9.951318 5.598038 7.363403 25 C 4.971695 7.898481 8.994513 4.464887 6.312566 26 C 5.203098 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343607 4.020335 4.603983 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831205 2.344210 3.602362 4.780324 4.372403 31 C 5.528750 1.356124 4.054720 3.668715 3.338869 32 H 8.279854 6.181715 6.175753 4.913412 3.114795 33 H 6.212971 2.659727 5.877786 4.676251 2.126066 34 H 4.143982 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130221 10.549191 6.050929 6.849777 37 H 4.411150 8.645027 11.383963 6.626858 7.504333 38 H 6.754000 10.702885 12.724770 8.014628 9.053484 39 H 7.106637 9.646536 9.796289 5.765430 7.683562 40 H 4.914380 7.286609 7.974258 3.589193 5.780611 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586834 5.969254 5.892008 43 H 7.266500 2.557342 4.498978 5.744434 5.025223 44 H 3.697069 2.323004 6.408457 3.345426 2.051628 45 H 3.623219 3.890638 6.706699 2.570729 2.056936 46 H 4.224710 4.805285 5.410893 2.565154 5.211983 47 H 3.539170 4.577204 6.402253 3.902250 5.932043 48 H 4.648320 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685974 0.000000 9 N 9.802504 12.009839 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857513 0.000000 11 C 2.201574 1.318223 5.760061 11.721278 2.082555 12 C 2.439447 3.586973 3.289164 9.912106 3.467110 13 C 3.200926 4.418588 2.955139 9.963441 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133421 10.287271 6.727852 16 C 4.969137 6.462691 1.301350 8.865830 6.186788 17 C 6.457473 8.095976 2.300788 7.744513 7.710891 18 C 5.734998 7.614983 1.376318 6.843998 7.039714 19 C 8.877291 11.092831 6.465356 1.159306 9.986805 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218145 9.248099 3.729225 4.819468 8.471416 22 C 7.961569 10.073540 4.867495 3.501175 9.170378 23 C 7.824788 10.033379 5.070903 2.586476 9.005092 24 C 6.909117 9.155118 4.228731 3.501991 8.105994 25 C 6.045666 8.245112 2.849338 4.821079 7.314076 26 C 3.629066 4.166224 4.411393 11.314360 4.264332 27 C 4.008865 4.540350 5.169765 11.529890 4.474942 28 C 4.973204 4.961102 6.512328 12.854691 5.132520 29 C 5.561724 5.071184 7.179929 13.913672 5.583690 30 C 5.291034 4.729132 6.659035 13.743795 5.410223 31 C 4.375674 4.264053 5.336796 12.506177 4.771145 32 H 2.094341 2.144582 6.878296 10.883368 1.077380 33 H 3.224491 2.146679 6.089710 12.471039 3.140215 34 H 3.489378 5.407937 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344538 8.953417 3.340411 7.705257 8.576544 37 H 7.610660 9.502774 4.075149 5.620154 8.844016 38 H 8.829007 10.891513 5.825491 3.482319 10.005525 39 H 7.090432 9.349055 4.862102 3.484375 8.221678 40 H 5.507903 7.693181 2.492084 5.632723 6.770252 41 H 3.959280 4.911733 4.922411 10.755421 4.542906 42 H 6.473398 5.757264 8.248441 14.921772 6.350110 43 H 6.046231 5.200228 7.413644 14.632963 6.069650 44 H 3.282811 3.900794 3.764367 10.636311 4.106706 45 H 2.614777 4.194881 2.694344 8.932816 3.811812 46 H 5.622782 7.071651 2.925240 9.532073 6.709868 47 H 6.653373 7.842077 3.442713 10.484592 7.719397 48 H 5.883875 6.795911 4.133241 11.228435 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055151 4.644137 4.772847 3.903954 4.683443 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730714 8.837631 8.883709 8.882137 9.192029 20 C 7.543900 5.242759 5.251221 4.913001 5.438434 21 C 8.528468 6.307841 6.508916 6.130993 6.725995 22 C 9.482942 7.379767 7.568373 7.321351 7.829941 23 C 9.563799 7.549678 7.587103 7.508782 7.869195 24 C 8.700036 6.689612 6.544528 6.558748 6.808080 25 C 7.654319 5.489398 5.290303 5.200560 5.507890 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770495 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077258 2.824838 3.698123 4.708383 5.895262 34 H 4.697015 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920476 5.584594 5.822675 4.937015 5.689065 37 H 8.702493 6.484999 6.814039 6.306308 7.010537 38 H 10.308092 8.251579 8.534818 8.253748 8.806348 39 H 9.005067 7.135487 6.874223 7.026174 7.143424 40 H 7.113646 4.984572 4.556730 4.566846 4.735468 41 H 4.521898 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261829 6.736605 27 C 4.828744 7.189095 6.532475 10.539379 7.366113 28 C 6.072041 8.467763 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508715 12.903269 9.519752 30 C 5.828406 8.133705 7.910526 12.685551 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715333 32 H 7.056280 8.494487 7.725622 10.095583 8.029961 33 H 5.475625 7.186631 7.019940 11.443325 8.012813 34 H 2.475528 4.219770 3.209168 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473448 8.682422 8.600893 13.557681 9.809165 44 H 3.045361 4.662979 4.600184 9.537694 5.744843 45 H 2.630119 3.928229 3.453824 7.855866 4.313805 46 H 2.745225 4.783691 4.141553 8.473352 5.015229 47 H 2.699288 4.527015 4.395814 9.380728 5.560387 48 H 3.427760 5.713922 5.375399 10.150859 6.475453 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015875 9.054909 9.002526 7.889283 6.678359 27 C 8.708346 9.621400 9.373715 8.144680 7.051945 28 C 10.085294 11.002951 10.737480 9.490128 8.418093 29 C 10.820785 11.835265 11.697761 10.510045 9.360670 30 C 10.278914 11.387224 11.410098 10.320388 9.088985 31 C 8.922696 10.050318 10.128462 9.088320 7.828917 32 H 8.952176 9.515729 9.234413 8.341212 7.701080 33 H 8.978925 10.029574 10.217156 9.383629 8.255817 34 H 5.152261 6.030227 5.847308 4.707377 3.523096 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090333 8.710372 7.424911 6.429673 42 H 11.895419 12.901261 12.738035 11.530912 10.401182 43 H 10.988958 12.147509 12.255276 11.215604 9.954348 44 H 6.706753 7.877212 8.208361 7.448712 6.200815 45 H 5.307367 6.353994 6.568908 5.799406 4.633477 46 H 6.364356 7.339648 7.212888 6.060867 4.841193 47 H 6.750107 7.894856 8.043413 7.082284 5.781800 48 H 7.781494 8.868917 8.852964 7.736343 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146356 5.145820 5.725065 6.274652 6.269700 33 H 3.384831 4.294063 4.722402 4.435508 3.549190 34 H 3.181955 3.591302 4.973007 5.854832 5.615100 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235094 8.257743 9.529637 9.937889 9.111975 37 H 8.324829 9.154270 10.513484 11.134168 10.469999 38 H 10.034893 10.648217 12.030644 12.830828 12.334615 39 H 8.106730 8.179950 9.477243 10.591415 10.541763 40 H 5.850899 6.104228 7.452409 8.450285 8.274843 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728730 0.000000 33 H 2.925700 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762250 9.341162 8.022044 5.255947 5.199292 37 H 9.095782 9.397622 9.049945 5.699013 6.827651 38 H 10.983215 10.334253 10.833374 7.059769 8.936284 39 H 9.382292 8.349304 9.756978 4.968022 8.038922 40 H 7.071515 7.170736 7.728553 2.697875 5.585442 41 H 3.358203 5.068160 4.992419 3.153526 4.414106 42 H 3.376697 6.959488 5.209144 6.904069 5.946091 43 H 2.129267 6.949355 3.779330 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353082 7.437943 6.386795 2.556856 3.053972 47 H 4.501037 8.581261 6.690943 3.842504 2.509436 48 H 3.199725 7.599712 5.770387 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845884 10.140872 7.356131 5.430048 42 H 10.993070 12.212226 13.901584 11.573621 9.471835 43 H 9.607851 11.095339 13.061154 11.490815 9.186483 44 H 5.523332 6.715912 8.683768 7.987722 5.781743 45 H 4.825230 5.497323 7.203562 6.322999 4.276868 46 H 5.801270 6.804490 8.360301 6.285704 3.968404 47 H 5.430118 6.938921 8.819483 7.495916 5.128497 48 H 6.718464 8.073492 9.858028 7.989870 5.623909 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437559 6.188003 4.651098 4.329902 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316999 5.104606 4.705760 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769329798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370857760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000021 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3176 2547. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 0.000004652 0.000001675 2 9 0.000002569 0.000003771 0.000001744 3 9 -0.000002059 -0.000001715 -0.000000952 4 8 -0.000000886 -0.000001055 -0.000000505 5 7 0.000004193 -0.000001048 0.000000330 6 7 0.000003740 -0.000003085 -0.000000628 7 7 0.000006368 -0.000002430 0.000000087 8 7 -0.000001230 0.000001118 -0.000000093 9 7 -0.000003477 -0.000006571 -0.000003011 10 6 0.000005299 -0.000004047 -0.000000516 11 6 0.000005367 -0.000000844 0.000000678 12 6 0.000002709 0.000000578 0.000000597 13 6 0.000000229 0.000000675 0.000000258 14 6 -0.000000920 0.000002749 0.000000930 15 6 -0.000003328 0.000002990 0.000000554 16 6 -0.000000887 0.000002686 0.000000766 17 6 -0.000000528 0.000003299 0.000001085 18 6 -0.000001080 0.000001266 0.000000450 19 6 -0.000002671 -0.000005534 -0.000002072 20 6 -0.000001476 -0.000000434 -0.000000294 21 6 -0.000000988 -0.000000300 -0.000000230 22 6 -0.000001567 -0.000001846 -0.000000884 23 6 -0.000002543 -0.000003584 -0.000001835 24 6 -0.000003033 -0.000003736 -0.000001943 25 6 -0.000002529 -0.000002155 -0.000001200 26 6 0.000000353 0.000000826 0.000000321 27 6 -0.000000950 -0.000000510 -0.000000307 28 6 -0.000000875 -0.000000417 -0.000000194 29 6 0.000000198 0.000001197 0.000000410 30 6 0.000001311 0.000002631 0.000001125 31 6 0.000001319 0.000002400 0.000001142 32 1 0.000005602 -0.000005615 -0.000001134 33 1 0.000005809 0.000000863 0.000001223 34 1 -0.000001090 -0.000000995 -0.000000541 35 1 -0.000000015 0.000004070 0.000001455 36 1 -0.000000051 0.000003873 0.000001395 37 1 -0.000000071 0.000000998 0.000000342 38 1 -0.000000947 -0.000001850 -0.000000758 39 1 -0.000003878 -0.000005094 -0.000002427 40 1 -0.000003048 -0.000002201 -0.000001300 41 1 -0.000001819 -0.000001715 -0.000000921 42 1 0.000000141 0.000001276 0.000000444 43 1 0.000002267 0.000003810 0.000001716 44 1 0.000003445 0.000001987 0.000001260 45 1 0.000002599 0.000000016 0.000000419 46 1 -0.000004186 0.000001579 -0.000000110 47 1 -0.000004136 0.000004350 0.000000888 48 1 -0.000003443 0.000003120 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000056 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.91D-11 DEPred=-3.56D-11 R=-8.17D-01 Trust test=-8.17D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.83514526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55065 0.44935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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0.00090 D98 -3.13375 -0.00000 -0.00000 0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.588463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902076 8.102037 6.705064 2 9 0 -1.702561 11.028479 3.033283 3 9 0 2.318823 9.176358 -0.076745 4 8 0 1.178283 8.316391 4.488226 5 7 0 1.080219 11.285389 4.982136 6 7 0 2.363796 11.070260 5.335487 7 7 0 2.163366 13.021384 4.213838 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574664 4.013494 12.030614 10 6 0 2.969205 12.138467 4.854016 11 6 0 0.981878 12.445086 4.312216 12 6 0 0.046750 10.313271 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259699 7.087766 3.486260 16 6 0 -1.426515 7.894090 5.823188 17 6 0 -2.170228 7.374749 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819463 4.524378 11.314613 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207155 6.275941 10.079600 22 6 0 0.688103 5.664672 10.935349 23 6 0 1.889301 5.153241 10.433620 24 6 0 2.179066 5.260914 9.070852 25 6 0 1.273970 5.871911 8.223265 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993047 28 6 0 1.315260 9.632003 0.691715 29 6 0 0.419268 10.535679 0.152278 30 6 0 -0.609691 11.000314 0.959599 31 6 0 -0.701803 10.541722 2.258283 32 1 0 4.029114 12.288350 4.975990 33 1 0 0.044325 12.819368 3.936196 34 1 0 0.998554 7.859062 5.327142 35 1 0 -2.084889 8.972561 4.124027 36 1 0 -2.727225 7.231635 8.980899 37 1 0 -1.123484 6.681947 10.483713 38 1 0 0.467927 5.586096 11.989912 39 1 0 3.106883 4.864919 8.684402 40 1 0 1.491740 5.950157 7.168687 41 1 0 1.938769 8.470454 2.379782 42 1 0 0.529066 10.867686 -0.869143 43 1 0 -1.335770 11.712390 0.596537 44 1 0 -0.907771 10.831030 5.207144 45 1 0 0.197780 9.919849 6.242131 46 1 0 -0.407934 6.452240 3.720850 47 1 0 -2.174138 6.514489 3.626847 48 1 0 -1.195192 7.385565 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381532 3.407037 5.619113 3.011397 0.000000 6 N 6.198024 4.673024 5.734208 3.115620 1.348595 7 N 7.487649 4.506748 5.763462 4.814836 2.185673 8 N 2.551168 5.225247 7.393333 2.797032 4.522054 9 N 9.328763 12.570246 13.221969 9.008062 10.429945 10 C 7.361460 5.135421 5.788739 4.236682 2.076638 11 C 6.298643 3.293730 5.633381 4.137110 1.342893 12 C 3.966404 2.905166 5.892344 2.415087 1.442020 13 C 3.993407 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753245 3.991306 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993805 5.949945 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172123 11.460037 12.314812 7.979498 9.425312 20 C 3.975686 7.546532 9.492253 4.775288 6.240486 21 C 4.688787 8.629800 10.860218 6.111165 7.261959 22 C 6.060152 9.845220 11.672935 6.988367 8.196765 23 C 6.749432 10.108654 11.262226 6.771910 8.244788 24 C 6.283863 9.207826 9.951320 5.598032 7.363379 25 C 4.971696 7.898472 8.994513 4.464881 6.312544 26 C 5.203102 2.364142 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343608 4.020335 4.603981 29 C 7.739053 3.611813 2.347022 4.929685 4.932185 30 C 6.831208 2.344210 3.602362 4.780324 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279874 6.181706 6.175736 4.913411 3.114795 33 H 6.212980 2.659727 5.877802 4.676259 2.126066 34 H 4.143987 4.754263 5.716675 0.972230 3.444621 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549193 6.050934 6.849793 37 H 4.411149 8.645033 11.383973 6.626870 7.504355 38 H 6.753999 10.702886 12.724780 8.014638 9.053495 39 H 7.106638 9.646522 9.796288 5.765419 7.683527 40 H 4.914382 7.286596 7.974254 3.589177 5.780576 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586835 5.969254 5.892004 43 H 7.266504 2.557343 4.498979 5.744433 5.025218 44 H 3.697083 2.323005 6.408458 3.345426 2.051628 45 H 3.623239 3.890638 6.706698 2.570729 2.056936 46 H 4.224702 4.805285 5.410892 2.565153 5.211983 47 H 3.539155 4.577205 6.402253 3.902249 5.932043 48 H 4.648311 3.725417 4.679274 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802493 12.009823 7.607108 0.000000 10 C 1.318864 1.356005 6.148275 10.857501 0.000000 11 C 2.201574 1.318223 5.760056 11.721261 2.082555 12 C 2.439447 3.586973 3.289158 9.912092 3.467110 13 C 3.200923 4.418590 2.955136 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133427 10.287284 6.727850 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457491 8.095989 2.300788 7.744513 7.710908 18 C 5.735005 7.614986 1.376318 6.843999 7.039721 19 C 8.877282 11.092817 6.465357 1.159305 9.986795 20 C 6.213904 8.285744 2.455675 5.377983 7.509306 21 C 7.218164 9.248110 3.729226 4.819468 8.471434 22 C 7.961581 10.073546 4.867496 3.501175 9.170390 23 C 7.824782 10.033369 5.070904 2.586476 9.005085 24 C 6.909093 9.155093 4.228731 3.501991 8.105970 25 C 6.045644 8.245090 2.849338 4.821079 7.314054 26 C 3.629057 4.166224 4.411392 11.314359 4.264325 27 C 4.008854 4.540351 5.169765 11.529893 4.474934 28 C 4.973191 4.961102 6.512329 12.854695 5.132509 29 C 5.561710 5.071181 7.179929 13.913673 5.583677 30 C 5.291022 4.729126 6.659034 13.743793 5.410210 31 C 4.375664 4.264048 5.336794 12.506174 4.771135 32 H 2.094341 2.144582 6.878294 10.883358 1.077380 33 H 3.224491 2.146679 6.089703 12.471019 3.140215 34 H 3.489376 5.407939 1.967711 8.146243 4.735041 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344560 8.953432 3.340411 7.705257 8.576566 37 H 7.610693 9.502799 4.075151 5.620154 8.844049 38 H 8.829029 10.891527 5.825492 3.482319 10.005547 39 H 7.090393 9.349016 4.862102 3.484376 8.221637 40 H 5.507863 7.693145 2.492084 5.632723 6.770213 41 H 3.959271 4.911738 4.922412 10.755427 4.542901 42 H 6.473384 5.757260 8.248441 14.921774 6.350096 43 H 6.046219 5.200219 7.413643 14.632959 6.069636 44 H 3.282812 3.900794 3.764359 10.636295 4.106706 45 H 2.614780 4.194881 2.694337 8.932799 3.811814 46 H 5.622779 7.071653 2.925248 9.532090 6.709867 47 H 6.653371 7.842078 3.442720 10.484608 7.719394 48 H 5.883869 6.795911 4.133247 11.228449 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504108 1.499575 2.477745 17 C 7.055160 4.644146 4.772852 3.903954 4.683439 18 C 6.702959 4.263324 4.239468 3.656739 4.326440 19 C 10.730699 8.837619 8.883706 8.882139 9.192041 20 C 7.543895 5.242754 5.251221 4.913002 5.438440 21 C 8.528474 6.307845 6.508921 6.130995 6.725998 22 C 9.482943 7.379767 7.568376 7.321353 7.829946 23 C 9.563786 7.549667 7.587101 7.508784 7.869206 24 C 8.700011 6.689591 6.544520 6.558750 6.808095 25 C 7.654297 5.489379 5.290294 5.200561 5.507904 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015953 3.635034 2.525562 3.555352 3.568935 28 C 4.597021 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105911 4.334036 5.072248 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120717 6.636837 7.565507 33 H 1.077258 2.824838 3.698129 4.708386 5.895267 34 H 4.697017 2.633764 1.919647 2.483458 3.013877 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920487 5.584606 5.822680 4.937015 5.689059 37 H 8.702511 6.485013 6.814049 6.306310 7.010535 38 H 10.308100 8.251584 8.534823 8.253750 8.806351 39 H 9.005032 7.135459 6.874211 7.026175 7.143443 40 H 7.113613 4.984543 4.556715 4.566847 4.735487 41 H 4.521906 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152905 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686626 3.498717 2.163836 1.088398 48 H 5.817118 4.236187 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192128 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539381 7.366115 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047988 31 C 4.499300 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494507 7.725631 10.095576 8.029965 33 H 5.475625 7.186636 7.019937 11.443307 8.012805 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667693 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807056 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600892 13.557678 9.809164 44 H 3.045360 4.662985 4.600180 9.537678 5.744834 45 H 2.630123 3.928242 3.453825 7.855851 4.313799 46 H 2.745225 4.783688 4.141557 8.473368 5.015238 47 H 2.699287 4.527007 4.395816 9.380742 5.560393 48 H 3.427759 5.713919 5.375401 10.150872 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889277 6.678354 27 C 8.708353 9.621406 9.373717 8.144678 7.051942 28 C 10.085301 11.002958 10.737483 9.490127 8.418091 29 C 10.820790 11.835269 11.697762 10.510042 9.360667 30 C 10.278918 11.387226 11.410096 10.320382 9.088979 31 C 8.922699 10.050319 10.128459 9.088312 7.828910 32 H 8.952199 9.515746 9.234409 8.341188 7.701059 33 H 8.978925 10.029570 10.217141 9.383604 8.255795 34 H 5.152268 6.030233 5.847308 4.707371 3.523089 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910541 4.235530 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090341 8.710376 7.424911 6.429672 42 H 11.895424 12.901266 12.738036 11.530910 10.401180 43 H 10.988960 12.147510 12.255273 11.215597 9.954342 44 H 6.706753 7.877208 8.208347 7.448691 6.200794 45 H 5.307373 6.353994 6.568894 5.799381 4.633452 46 H 6.364361 7.339656 7.212903 6.060886 4.841211 47 H 6.750107 7.894859 8.043425 7.082303 5.781818 48 H 7.781497 8.868923 8.852975 7.736357 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145809 5.725049 6.274634 6.269684 33 H 3.384842 4.294077 4.722417 4.435521 3.549200 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257746 9.529640 9.937891 9.111978 37 H 8.324838 9.154280 10.513493 11.134177 10.470006 38 H 10.034899 10.648226 12.030653 12.830835 12.334619 39 H 8.106720 8.179944 9.477239 10.591409 10.541754 40 H 5.850888 6.104220 7.452403 8.450278 8.274833 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612578 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913405 5.448333 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728718 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007234 4.400768 3.492133 0.000000 36 H 7.762253 9.341187 8.022050 5.255953 5.199291 37 H 9.095789 9.397661 9.049956 5.699024 6.827652 38 H 10.983219 10.334281 10.833375 7.059777 8.936284 39 H 9.382281 8.349261 9.756946 4.968012 8.038921 40 H 7.071504 7.170696 7.728523 2.697858 5.585442 41 H 3.358203 5.068152 4.992433 3.153527 4.414105 42 H 3.376697 6.959468 5.209157 6.904070 5.946091 43 H 2.129267 6.949339 3.779337 6.532674 4.528910 44 H 2.970168 5.152673 2.544658 3.532856 2.452072 45 H 4.131225 4.678892 3.707843 2.392757 3.254889 46 H 4.353082 7.437939 6.386801 2.556860 3.053972 47 H 4.501038 8.581258 6.690947 3.842507 2.509436 48 H 3.199726 7.599706 5.770394 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265522 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845895 10.140883 7.356128 5.430041 42 H 10.993072 12.212234 13.901591 11.573616 9.471829 43 H 9.607854 11.095345 13.061157 11.490805 9.186474 44 H 5.523340 6.715922 8.683768 7.987694 5.781715 45 H 4.825246 5.497342 7.203567 6.322965 4.276832 46 H 5.801266 6.804491 8.360307 6.285728 3.968429 47 H 5.430108 6.938914 8.819483 7.495941 5.128524 48 H 6.718458 8.073491 9.858032 7.989888 5.623927 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188003 4.651097 4.329903 47 H 4.721967 6.817005 6.074851 4.767971 4.905322 48 H 3.316998 5.104607 4.705761 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769625991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371153952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000004 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3026 764. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004759 0.000001702 2 9 0.000002555 0.000003764 0.000001740 3 9 -0.000002048 -0.000001720 -0.000000940 4 8 -0.000000854 -0.000001069 -0.000000498 5 7 0.000003860 -0.000001036 0.000000273 6 7 0.000003979 -0.000003182 -0.000000448 7 7 0.000006222 -0.000002624 0.000000135 8 7 -0.000001265 0.000000930 0.000000306 9 7 -0.000003315 -0.000006699 -0.000002872 10 6 0.000005306 -0.000003826 -0.000000609 11 6 0.000005572 -0.000000674 0.000000534 12 6 0.000002668 0.000000471 0.000000599 13 6 0.000000309 0.000000755 0.000000305 14 6 -0.000000887 0.000002755 0.000000791 15 6 -0.000003342 0.000002962 0.000000511 16 6 -0.000000788 0.000002633 0.000000852 17 6 -0.000000217 0.000003229 0.000001121 18 6 -0.000001016 0.000001312 0.000000228 19 6 -0.000003106 -0.000005230 -0.000002473 20 6 -0.000001559 -0.000000361 -0.000000426 21 6 -0.000000895 -0.000000300 -0.000000291 22 6 -0.000001368 -0.000001920 -0.000000899 23 6 -0.000002476 -0.000003663 -0.000001638 24 6 -0.000003090 -0.000003764 -0.000001821 25 6 -0.000002634 -0.000002134 -0.000001170 26 6 0.000000157 0.000000942 0.000000346 27 6 -0.000000916 -0.000000527 -0.000000293 28 6 -0.000000915 -0.000000314 -0.000000359 29 6 0.000000154 0.000001196 0.000000474 30 6 0.000001355 0.000002551 0.000001206 31 6 0.000001427 0.000002372 0.000001004 32 1 0.000005572 -0.000005638 -0.000001103 33 1 0.000005861 0.000000815 0.000001238 34 1 -0.000001128 -0.000000998 -0.000000542 35 1 -0.000000050 0.000004087 0.000001450 36 1 -0.000000057 0.000003894 0.000001369 37 1 -0.000000079 0.000001039 0.000000360 38 1 -0.000000941 -0.000001813 -0.000000817 39 1 -0.000003897 -0.000005122 -0.000002446 40 1 -0.000003056 -0.000002235 -0.000001262 41 1 -0.000001770 -0.000001746 -0.000000889 42 1 0.000000141 0.000001255 0.000000479 43 1 0.000002266 0.000003794 0.000001711 44 1 0.000003449 0.000001996 0.000001269 45 1 0.000002614 0.000000015 0.000000420 46 1 -0.000004177 0.000001583 -0.000000093 47 1 -0.000004136 0.000004365 0.000000897 48 1 -0.000003438 0.000003122 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.96D-11 DEPred=-1.59D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.51633686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85903 0.00000 0.00000 0.00001 0.00001 -0.85901 D7 -2.94173 0.00000 0.00000 0.00001 0.00001 -2.94171 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07627 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 -3.13763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.234286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102074 6.705078 2 9 0 -1.702572 11.028464 3.033266 3 9 0 2.318841 9.176359 -0.076733 4 8 0 1.178289 8.316410 4.488240 5 7 0 1.080200 11.285406 4.982138 6 7 0 2.363772 11.070293 5.335516 7 7 0 2.163345 13.021400 4.213836 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013443 12.030590 10 6 0 2.969181 12.138499 4.854043 11 6 0 0.981861 12.445092 4.312199 12 6 0 0.046734 10.313284 5.239720 13 6 0 0.063704 9.133619 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259678 7.087759 3.486267 16 6 0 -1.426511 7.894096 5.823190 17 6 0 -2.170213 7.374785 8.071377 18 6 0 -0.876675 7.028129 7.795303 19 6 0 2.819454 4.524338 11.314594 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207131 6.275971 10.079606 22 6 0 0.688123 5.664689 10.935349 23 6 0 1.889297 5.153215 10.433608 24 6 0 2.179042 5.260858 9.070833 25 6 0 1.273951 5.871868 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220320 9.175154 1.993054 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535664 0.152273 30 6 0 -0.609693 11.000295 0.959587 31 6 0 -0.701806 10.541711 2.258274 32 1 0 4.029085 12.288393 4.976035 33 1 0 0.044312 12.819360 3.936155 34 1 0 0.998556 7.859076 5.327152 35 1 0 -2.084888 8.972551 4.124020 36 1 0 -2.727204 7.231685 8.980918 37 1 0 -1.123442 6.682011 10.483728 38 1 0 0.467963 5.586136 11.989918 39 1 0 3.106841 4.864829 8.684375 40 1 0 1.491704 5.950092 7.168669 41 1 0 1.938783 8.470468 2.379797 42 1 0 0.529072 10.867665 -0.869149 43 1 0 -1.335777 11.712362 0.596517 44 1 0 -0.907790 10.831036 5.207131 45 1 0 0.197759 9.919867 6.242131 46 1 0 -0.407913 6.452238 3.720870 47 1 0 -2.174117 6.514479 3.626849 48 1 0 -1.195162 7.385552 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846106 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648609 4.215631 4.783236 0.000000 5 N 5.381499 3.407043 5.619118 3.011394 0.000000 6 N 6.197985 4.673036 5.734234 3.115625 1.348595 7 N 7.487617 4.506757 5.763463 4.814828 2.185673 8 N 2.551168 5.225254 7.393329 2.797032 4.522065 9 N 9.328763 12.570262 13.221953 9.008060 10.429977 10 C 7.361423 5.135434 5.788762 4.236681 2.076638 11 C 6.298614 3.293735 5.633370 4.137099 1.342893 12 C 3.966373 2.905168 5.892346 2.415086 1.442020 13 C 3.993394 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753265 3.991305 5.464707 2.908130 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300227 17 C 1.712111 6.241044 9.475705 4.993796 5.949919 18 C 2.538531 6.273898 8.763286 4.101123 5.465132 19 C 8.172122 11.460052 12.314798 7.979496 9.425341 20 C 3.975685 7.546539 9.492245 4.775284 6.240494 21 C 4.688788 8.629800 10.860203 6.111150 7.261945 22 C 6.060153 9.845224 11.672918 6.988355 8.196762 23 C 6.749431 10.108667 11.262214 6.771908 8.244813 24 C 6.283861 9.207846 9.951314 5.598041 7.363427 25 C 4.971694 7.898489 8.994510 4.464891 6.312587 26 C 5.203094 2.364142 3.615169 2.348882 2.871533 27 C 6.352062 3.613875 2.343240 2.639159 3.661614 28 C 7.502469 4.066980 1.343607 4.020337 4.603987 29 C 7.739048 3.611813 2.347022 4.929686 4.932193 30 C 6.831201 2.344210 3.602362 4.780325 4.372406 31 C 5.528745 1.356124 4.054720 3.668715 3.338872 32 H 8.279834 6.181721 6.175771 4.913414 3.114795 33 H 6.212957 2.659722 5.877772 4.676244 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444625 35 H 2.843829 2.358535 6.089392 3.348357 4.012910 36 H 2.442867 7.130216 10.549189 6.050923 6.849761 37 H 4.411151 8.645023 11.383954 6.626847 7.504317 38 H 6.754001 10.702886 12.724760 8.014620 9.053479 39 H 7.106636 9.646548 9.796287 5.765438 7.683596 40 H 4.914378 7.286620 7.974259 3.589205 5.780643 41 H 6.502118 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586834 5.969255 5.892012 43 H 7.266495 2.557342 4.498978 5.744434 5.025227 44 H 3.697052 2.323004 6.408457 3.345425 2.051628 45 H 3.623200 3.890638 6.706701 2.570728 2.056935 46 H 4.224716 4.805287 5.410898 2.565158 5.211985 47 H 3.539188 4.577199 6.402250 3.902253 5.932043 48 H 4.648331 3.725417 4.679267 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685979 0.000000 9 N 9.802519 12.009860 7.607105 0.000000 10 C 1.318864 1.356005 6.148283 10.857531 0.000000 11 C 2.201574 1.318223 5.760068 11.721299 2.082555 12 C 2.439447 3.586973 3.289171 9.912120 3.467110 13 C 3.200930 4.418587 2.955141 9.963443 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692951 6.888726 3.133414 10.287256 6.727855 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457456 8.095963 2.300788 7.744513 7.710874 18 C 5.734992 7.614981 1.376318 6.843998 7.039709 19 C 8.877305 11.092850 6.465355 1.159306 9.986821 20 C 6.213902 8.285751 2.455674 5.377982 7.509306 21 C 7.218133 9.248093 3.729224 4.819468 8.471405 22 C 7.961563 10.073541 4.867494 3.501175 9.170372 23 C 7.824799 10.033395 5.070902 2.586476 9.005104 24 C 6.909142 9.155145 4.228730 3.501991 8.106021 25 C 6.045688 8.245135 2.849337 4.821078 7.314099 26 C 3.629074 4.166225 4.411394 11.314361 4.264339 27 C 4.008876 4.540350 5.169764 11.529886 4.474951 28 C 4.973216 4.961105 6.512327 12.854687 5.132532 29 C 5.561736 5.071189 7.179928 13.913670 5.583703 30 C 5.291044 4.729137 6.659036 13.743797 5.410234 31 C 4.375682 4.264056 5.336797 12.506181 4.771152 32 H 2.094341 2.144582 6.878300 10.883385 1.077380 33 H 3.224491 2.146679 6.089716 12.471061 3.140215 34 H 3.489384 5.407939 1.967710 8.146242 4.735046 35 H 5.065453 5.869304 3.314984 10.914990 6.008309 36 H 7.344515 8.953399 3.340411 7.705258 8.576522 37 H 7.610635 9.502756 4.075148 5.620155 8.843991 38 H 8.828994 10.891507 5.825490 3.482319 10.005512 39 H 7.090471 9.349094 4.862101 3.484374 8.221719 40 H 5.507941 7.693214 2.492084 5.632723 6.770290 41 H 3.959290 4.911732 4.922409 10.755414 4.542913 42 H 6.473411 5.757270 8.248440 14.921769 6.350124 43 H 6.046241 5.200234 7.413645 14.632967 6.069661 44 H 3.282811 3.900796 3.764375 10.636328 4.106706 45 H 2.614774 4.194880 2.694353 8.932834 3.811810 46 H 5.622789 7.071653 2.925228 9.532051 6.709874 47 H 6.653377 7.842076 3.442709 10.484580 7.719399 48 H 5.883877 6.795908 4.133234 11.228417 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055141 4.644127 4.772843 3.903955 4.683449 18 C 6.702959 4.263324 4.239466 3.656738 4.326435 19 C 10.730734 8.837645 8.883712 8.882134 9.192016 20 C 7.543907 5.242765 5.251221 4.912999 5.438427 21 C 8.528467 6.307839 6.508912 6.130992 6.725992 22 C 9.482946 7.379770 7.568371 7.321349 7.829935 23 C 9.563815 7.549690 7.587105 7.508780 7.869184 24 C 8.700061 6.689631 6.544534 6.558746 6.808065 25 C 7.654341 5.489417 5.290309 5.200558 5.507876 26 C 3.286687 2.527581 1.516864 2.516092 3.004560 27 C 4.015942 3.635035 2.525563 3.555352 3.568934 28 C 4.597012 4.770497 3.793369 4.696418 4.573076 29 C 4.611659 5.105913 4.334036 5.072246 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267446 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120723 6.636841 7.565516 33 H 1.077257 2.824837 3.698116 4.708379 5.895255 34 H 4.697016 2.633770 1.919647 2.483455 3.013869 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920462 5.584582 5.822670 4.937016 5.689072 37 H 8.702481 6.484988 6.814032 6.306307 7.010538 38 H 10.308091 8.251577 8.534814 8.253747 8.806343 39 H 9.005101 7.135514 6.874233 7.026171 7.143405 40 H 7.113677 4.984599 4.556741 4.566844 4.735449 41 H 4.521893 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152908 5.413376 6.115616 6.037961 43 H 4.440116 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134890 45 H 3.273564 1.087388 2.157177 2.845422 4.211858 46 H 6.180247 4.173881 2.771185 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236184 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261830 6.736604 27 C 4.828744 7.189092 6.532473 10.539375 7.366111 28 C 6.072041 8.467760 7.876908 11.882602 8.742265 29 C 6.522584 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560071 11.429129 7.715333 32 H 7.056278 8.494468 7.725616 10.095598 8.029960 33 H 5.475623 7.186625 7.019943 11.443346 8.012822 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579831 9.970926 9.580757 13.925777 10.588266 43 H 6.473446 8.682419 8.600892 13.557685 9.809166 44 H 3.045360 4.662969 4.600185 9.537709 5.744850 45 H 2.630117 3.928215 3.453824 7.855883 4.313812 46 H 2.745222 4.783691 4.141545 8.473331 5.015216 47 H 2.699291 4.527027 4.395817 9.380717 5.560384 48 H 3.427760 5.713928 5.375396 10.150843 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678363 27 C 8.708340 9.621394 9.373712 8.144680 7.051946 28 C 10.085288 11.002945 10.737477 9.490127 8.418093 29 C 10.820781 11.835261 11.697759 10.510046 9.360671 30 C 10.278912 11.387223 11.410099 10.320392 9.088988 31 C 8.922694 10.050317 10.128464 9.088325 7.828922 32 H 8.952161 9.515719 9.234423 8.341240 7.701103 33 H 8.978928 10.029582 10.217174 9.383652 8.255837 34 H 5.152254 6.030222 5.847307 4.707380 3.523100 35 H 6.801949 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235532 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090325 8.710366 7.424909 6.429672 42 H 11.895414 12.901257 12.738032 11.530912 10.401182 43 H 10.988956 12.147509 12.255279 11.215609 9.954353 44 H 6.706754 7.877217 8.208374 7.448732 6.200832 45 H 5.307365 6.353998 6.568923 5.799431 4.633500 46 H 6.364346 7.339634 7.212869 6.060844 4.841171 47 H 6.750110 7.894855 8.043404 7.082268 5.781786 48 H 7.781489 8.868909 8.852949 7.736324 6.466769 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146365 5.145833 5.725082 6.274669 6.269714 33 H 3.384821 4.294050 4.722389 4.435495 3.549179 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235089 8.257739 9.529635 9.937886 9.111972 37 H 8.324822 9.154262 10.513476 11.134162 10.469993 38 H 10.034888 10.648210 12.030637 12.830823 12.334612 39 H 8.106737 8.179953 9.477245 10.591418 10.541770 40 H 5.850907 6.104233 7.452412 8.450289 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443954 4.433382 5.669106 6.124920 5.452025 46 H 3.360031 3.612584 4.717627 5.485754 5.324493 47 H 3.996328 4.612014 5.523564 5.913398 5.448326 48 H 2.664191 3.039428 3.796015 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728740 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416534 5.378313 5.239262 0.000000 35 H 2.802889 7.007240 4.400764 3.492131 0.000000 36 H 7.762246 9.341137 8.022035 5.255941 5.199293 37 H 9.095776 9.397592 9.049939 5.699002 6.827652 38 H 10.983213 10.334234 10.833379 7.059761 8.936285 39 H 9.382300 8.349349 9.757009 4.968030 8.038922 40 H 7.071523 7.170775 7.728579 2.697888 5.585441 41 H 3.358203 5.068172 4.992407 3.153526 4.414105 42 H 3.376697 6.959507 5.209132 6.904069 5.946089 43 H 2.129267 6.949369 3.779322 6.532674 4.528908 44 H 2.970168 5.152673 2.544663 3.532861 2.452072 45 H 4.131226 4.678886 3.707847 2.392764 3.254886 46 H 4.353085 7.437950 6.386791 2.556851 3.053973 47 H 4.501032 8.581265 6.690935 3.842502 2.509434 48 H 3.199723 7.599715 5.770377 3.655810 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845874 10.140862 7.356132 5.430052 42 H 10.993067 12.212220 13.901578 11.573623 9.471838 43 H 9.607847 11.095335 13.061152 11.490823 9.186489 44 H 5.523320 6.715905 8.683770 7.987747 5.781766 45 H 4.825214 5.497310 7.203560 6.323031 4.276901 46 H 5.801272 6.804485 8.360289 6.285678 3.968377 47 H 5.430134 6.938932 8.819486 7.495894 5.128476 48 H 6.718471 8.073492 9.858022 7.989847 5.623888 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243965 4.713563 0.000000 45 H 4.477671 7.181810 6.118638 1.767397 0.000000 46 H 3.373235 6.437563 6.188006 4.651099 4.329901 47 H 4.721967 6.816998 6.074843 4.767970 4.905320 48 H 3.316992 5.104602 4.705759 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769398458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370926402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000014 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 0.000004670 0.000001684 2 9 0.000002502 0.000003814 0.000001786 3 9 -0.000002028 -0.000001733 -0.000000970 4 8 -0.000000799 -0.000001182 -0.000000585 5 7 0.000004363 -0.000000966 0.000000231 6 7 0.000003788 -0.000002986 -0.000000533 7 7 0.000006548 -0.000002329 0.000000039 8 7 -0.000001374 0.000001190 -0.000000125 9 7 -0.000003470 -0.000006619 -0.000002932 10 6 0.000005202 -0.000004239 -0.000000477 11 6 0.000005164 -0.000000920 0.000000703 12 6 0.000002649 0.000000425 0.000000592 13 6 0.000000116 0.000000803 0.000000304 14 6 -0.000000933 0.000002669 0.000000866 15 6 -0.000003314 0.000003004 0.000000659 16 6 -0.000000622 0.000002599 0.000000834 17 6 -0.000000610 0.000003283 0.000001026 18 6 -0.000001064 0.000001315 0.000000411 19 6 -0.000002925 -0.000005280 -0.000002469 20 6 -0.000001441 -0.000000455 -0.000000325 21 6 -0.000000989 -0.000000337 -0.000000114 22 6 -0.000001251 -0.000001997 -0.000001003 23 6 -0.000002495 -0.000003641 -0.000001682 24 6 -0.000003072 -0.000003773 -0.000001622 25 6 -0.000002445 -0.000002211 -0.000001176 26 6 0.000000503 0.000000751 0.000000462 27 6 -0.000000821 -0.000000571 -0.000000456 28 6 -0.000001103 -0.000000328 -0.000000032 29 6 0.000000350 0.000001131 0.000000387 30 6 0.000001402 0.000002628 0.000000957 31 6 0.000001155 0.000002498 0.000001170 32 1 0.000005616 -0.000005588 -0.000001167 33 1 0.000005768 0.000000937 0.000001247 34 1 -0.000001074 -0.000000983 -0.000000550 35 1 -0.000000067 0.000004114 0.000001452 36 1 -0.000000032 0.000003874 0.000001400 37 1 -0.000000109 0.000001018 0.000000336 38 1 -0.000000976 -0.000001829 -0.000000813 39 1 -0.000003938 -0.000005048 -0.000002439 40 1 -0.000003051 -0.000002179 -0.000001321 41 1 -0.000001820 -0.000001698 -0.000000917 42 1 0.000000118 0.000001271 0.000000495 43 1 0.000002242 0.000003818 0.000001733 44 1 0.000003433 0.000002055 0.000001217 45 1 0.000002582 -0.000000003 0.000000410 46 1 -0.000004190 0.000001594 -0.000000143 47 1 -0.000004147 0.000004317 0.000000910 48 1 -0.000003452 0.000003119 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000002403 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 0.000000076 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -3.41D-11 DEPred=-9.23D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.17824953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26154 0.73846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 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2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.299341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902073 8.102046 6.705067 2 9 0 -1.702564 11.028475 3.033278 3 9 0 2.318827 9.176359 -0.076742 4 8 0 1.178285 8.316396 4.488229 5 7 0 1.080214 11.285393 4.982137 6 7 0 2.363790 11.070268 5.335495 7 7 0 2.163361 13.021388 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574661 4.013482 12.030608 10 6 0 2.969199 12.138474 4.854024 11 6 0 0.981874 12.445087 4.312212 12 6 0 0.046746 10.313274 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259693 7.087764 3.486262 16 6 0 -1.426514 7.894091 5.823188 17 6 0 -2.170225 7.374758 8.071367 18 6 0 -0.876680 7.028120 7.795300 19 6 0 2.819460 4.524368 11.314608 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207148 6.275950 10.079601 22 6 0 0.688109 5.664677 10.935349 23 6 0 1.889300 5.153235 10.433617 24 6 0 2.179059 5.260899 9.070847 25 6 0 1.273965 5.871899 8.223262 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220312 9.175151 1.993048 28 6 0 1.315263 9.632003 0.691716 29 6 0 0.419269 10.535676 0.152277 30 6 0 -0.609692 11.000310 0.959596 31 6 0 -0.701804 10.541719 2.258281 32 1 0 4.029107 12.288360 4.976002 33 1 0 0.044322 12.819366 3.936186 34 1 0 0.998555 7.859066 5.327144 35 1 0 -2.084889 8.972558 4.124025 36 1 0 -2.727220 7.231647 8.980904 37 1 0 -1.123473 6.681965 10.483717 38 1 0 0.467937 5.586108 11.989914 39 1 0 3.106872 4.864895 8.684395 40 1 0 1.491730 5.950138 7.168682 41 1 0 1.938772 8.470458 2.379786 42 1 0 0.529067 10.867682 -0.869144 43 1 0 -1.335772 11.712383 0.596532 44 1 0 -0.907776 10.831031 5.207141 45 1 0 0.197775 9.919853 6.242131 46 1 0 -0.407928 6.452240 3.720855 47 1 0 -2.174132 6.514486 3.626848 48 1 0 -1.195185 7.385561 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846116 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648616 4.215631 4.783235 0.000000 5 N 5.381524 3.407039 5.619114 3.011396 0.000000 6 N 6.198014 4.673028 5.734216 3.115621 1.348595 7 N 7.487641 4.506751 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522056 9 N 9.328763 12.570250 13.221965 9.008061 10.429952 10 C 7.361451 5.135425 5.788745 4.236681 2.076638 11 C 6.298635 3.293732 5.633378 4.137107 1.342893 12 C 3.966396 2.905167 5.892345 2.415087 1.442020 13 C 3.993404 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753250 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300230 17 C 1.712111 6.241049 9.475708 4.993803 5.949938 18 C 2.538531 6.273896 8.763290 4.101128 5.465135 19 C 8.172122 11.460041 12.314809 7.979497 9.425318 20 C 3.975685 7.546534 9.492252 4.775287 6.240488 21 C 4.688787 8.629799 10.860214 6.111161 7.261954 22 C 6.060152 9.845220 11.672930 6.988364 8.196763 23 C 6.749431 10.108657 11.262223 6.771910 8.244794 24 C 6.283862 9.207832 9.951319 5.598035 7.363392 25 C 4.971696 7.898477 8.994513 4.464884 6.312555 26 C 5.203100 2.364142 3.615168 2.348882 2.871530 27 C 6.352065 3.613875 2.343239 2.639158 3.661612 28 C 7.502472 4.066980 1.343607 4.020336 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831206 2.344210 3.602362 4.780324 4.372400 31 C 5.528752 1.356124 4.054720 3.668715 3.338867 32 H 8.279864 6.181710 6.175746 4.913411 3.114795 33 H 6.212975 2.659727 5.877794 4.676255 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358537 6.089392 3.348357 4.012910 36 H 2.442867 7.130222 10.549192 6.050931 6.849784 37 H 4.411149 8.645029 11.383968 6.626864 7.504343 38 H 6.754000 10.702885 12.724775 8.014633 9.053490 39 H 7.106638 9.646529 9.796289 5.765424 7.683545 40 H 4.914381 7.286603 7.974257 3.589185 5.780594 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586834 5.969254 5.892006 43 H 7.266501 2.557343 4.498978 5.744434 5.025220 44 H 3.697075 2.323005 6.408458 3.345426 2.051628 45 H 3.623228 3.890639 6.706699 2.570729 2.056936 46 H 4.224706 4.805286 5.410893 2.565153 5.211983 47 H 3.539163 4.577204 6.402253 3.902250 5.932043 48 H 4.648316 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685972 0.000000 9 N 9.802498 12.009831 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857507 0.000000 11 C 2.201574 1.318223 5.760059 11.721269 2.082555 12 C 2.439447 3.586973 3.289161 9.912099 3.467110 13 C 3.200924 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133424 10.287276 6.727851 16 C 4.969139 6.462692 1.301350 8.865830 6.186790 17 C 6.457482 8.095982 2.300788 7.744513 7.710899 18 C 5.735001 7.614984 1.376318 6.843998 7.039717 19 C 8.877287 11.092824 6.465356 1.159306 9.986800 20 C 6.213902 8.285745 2.455675 5.377983 7.509305 21 C 7.218154 9.248105 3.729225 4.819468 8.471425 22 C 7.961575 10.073543 4.867495 3.501175 9.170384 23 C 7.824785 10.033374 5.070903 2.586476 9.005088 24 C 6.909105 9.155106 4.228731 3.501991 8.105983 25 C 6.045656 8.245102 2.849338 4.821079 7.314066 26 C 3.629062 4.166224 4.411393 11.314359 4.264329 27 C 4.008860 4.540351 5.169765 11.529891 4.474939 28 C 4.973198 4.961103 6.512329 12.854693 5.132515 29 C 5.561718 5.071183 7.179929 13.913672 5.583684 30 C 5.291028 4.729129 6.659035 13.743794 5.410217 31 C 4.375669 4.264051 5.336795 12.506175 4.771140 32 H 2.094341 2.144582 6.878295 10.883363 1.077380 33 H 3.224491 2.146679 6.089707 12.471029 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344548 8.953424 3.340411 7.705257 8.576554 37 H 7.610676 9.502786 4.075150 5.620154 8.844032 38 H 8.829018 10.891520 5.825491 3.482319 10.005536 39 H 7.090413 9.349036 4.862102 3.484375 8.221658 40 H 5.507884 7.693163 2.492084 5.632723 6.770234 41 H 3.959276 4.911736 4.922412 10.755424 4.542904 42 H 6.473392 5.757263 8.248441 14.921773 6.350103 43 H 6.046225 5.200223 7.413643 14.632960 6.069643 44 H 3.282812 3.900794 3.764363 10.636303 4.106706 45 H 2.614778 4.194881 2.694340 8.932807 3.811813 46 H 5.622781 7.071652 2.925243 9.532080 6.709868 47 H 6.653372 7.842077 3.442716 10.484599 7.719396 48 H 5.883872 6.795911 4.133243 11.228441 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891950 2.504108 1.499575 2.477745 17 C 7.055155 4.644141 4.772849 3.903954 4.683441 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730706 8.837625 8.883708 8.882137 9.192035 20 C 7.543898 5.242756 5.251221 4.913001 5.438437 21 C 8.528471 6.307843 6.508918 6.130994 6.725996 22 C 9.482943 7.379767 7.568374 7.321352 7.829943 23 C 9.563793 7.549672 7.587102 7.508783 7.869200 24 C 8.700024 6.689601 6.544524 6.558749 6.808087 25 C 7.654308 5.489389 5.290299 5.200560 5.507896 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015950 3.635034 2.525562 3.555352 3.568935 28 C 4.597018 4.770495 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565509 33 H 1.077257 2.824838 3.698126 4.708385 5.895265 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920481 5.584599 5.822678 4.937015 5.689062 37 H 8.702502 6.485006 6.814044 6.306309 7.010536 38 H 10.308096 8.251581 8.534820 8.253749 8.806349 39 H 9.005050 7.135473 6.874217 7.026174 7.143433 40 H 7.113630 4.984558 4.556723 4.566847 4.735477 41 H 4.521902 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192126 5.723861 10.261829 6.736605 27 C 4.828745 7.189096 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742269 29 C 6.522585 8.911165 8.508715 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056282 8.494497 7.725627 10.095580 8.029963 33 H 5.475625 7.186633 7.019938 11.443316 8.012809 34 H 2.475529 4.219772 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271755 9.807053 6.924384 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473448 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662981 4.600182 9.537686 5.744838 45 H 2.630121 3.928235 3.453825 7.855858 4.313802 46 H 2.745225 4.783689 4.141554 8.473359 5.015232 47 H 2.699288 4.527011 4.395815 9.380734 5.560390 48 H 3.427760 5.713921 5.375400 10.150865 6.475456 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015878 9.054911 9.002525 7.889280 6.678357 27 C 8.708350 9.621403 9.373716 8.144679 7.051944 28 C 10.085297 11.002954 10.737482 9.490128 8.418092 29 C 10.820787 11.835267 11.697761 10.510044 9.360669 30 C 10.278916 11.387225 11.410097 10.320385 9.088982 31 C 8.922698 10.050319 10.128460 9.088316 7.828913 32 H 8.952188 9.515737 9.234411 8.341201 7.701070 33 H 8.978925 10.029572 10.217148 9.383617 8.255806 34 H 5.152264 6.030230 5.847308 4.707374 3.523093 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235530 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289029 9.090337 8.710374 7.424911 6.429673 42 H 11.895421 12.901264 12.738035 11.530911 10.401181 43 H 10.988959 12.147509 12.255275 11.215601 9.954345 44 H 6.706752 7.877210 8.208353 7.448701 6.200804 45 H 5.307370 6.353994 6.568901 5.799394 4.633465 46 H 6.364358 7.339651 7.212894 6.060875 4.841201 47 H 6.750107 7.894857 8.043419 7.082293 5.781808 48 H 7.781495 8.868919 8.852968 7.736349 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146351 5.145815 5.725058 6.274644 6.269692 33 H 3.384837 4.294070 4.722410 4.435515 3.549195 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937890 9.111977 37 H 8.324833 9.154275 10.513488 11.134172 10.470002 38 H 10.034896 10.648221 12.030648 12.830832 12.334617 39 H 8.106725 8.179948 9.477241 10.591412 10.541759 40 H 5.850893 6.104225 7.452406 8.450282 8.274838 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728724 0.000000 33 H 2.925704 4.152312 0.000000 34 H 4.416534 5.378308 5.239266 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341174 8.022046 5.255950 5.199292 37 H 9.095785 9.397641 9.049950 5.699018 6.827651 38 H 10.983217 10.334267 10.833375 7.059773 8.936284 39 H 9.382286 8.349284 9.756962 4.968017 8.038921 40 H 7.071509 7.170717 7.728538 2.697867 5.585442 41 H 3.358203 5.068157 4.992426 3.153527 4.414105 42 H 3.376697 6.959479 5.209150 6.904070 5.946091 43 H 2.129267 6.949347 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254888 46 H 4.353083 7.437941 6.386798 2.556857 3.053972 47 H 4.501037 8.581259 6.690945 3.842505 2.509436 48 H 3.199726 7.599709 5.770391 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845889 10.140878 7.356130 5.430045 42 H 10.993070 12.212230 13.901587 11.573618 9.471832 43 H 9.607852 11.095342 13.061155 11.490810 9.186478 44 H 5.523335 6.715916 8.683768 7.987708 5.781729 45 H 4.825237 5.497332 7.203564 6.322982 4.276850 46 H 5.801268 6.804490 8.360303 6.285715 3.968415 47 H 5.430114 6.938918 8.819483 7.495928 5.128510 48 H 6.718461 8.073491 9.858029 7.989878 5.623917 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651097 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316998 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769570142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371098103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000011 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3329 2862. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000004739 0.000001684 2 9 0.000002584 0.000003748 0.000001722 3 9 -0.000002008 -0.000001735 -0.000000972 4 8 -0.000000860 -0.000001073 -0.000000519 5 7 0.000003896 -0.000000965 0.000000202 6 7 0.000003935 -0.000003177 -0.000000425 7 7 0.000006237 -0.000002609 0.000000112 8 7 -0.000001295 0.000000981 0.000000185 9 7 -0.000003335 -0.000006695 -0.000002880 10 6 0.000005319 -0.000003841 -0.000000614 11 6 0.000005531 -0.000000717 0.000000620 12 6 0.000002652 0.000000469 0.000000598 13 6 0.000000263 0.000000770 0.000000250 14 6 -0.000000911 0.000002749 0.000000815 15 6 -0.000003327 0.000002967 0.000000519 16 6 -0.000000784 0.000002663 0.000000785 17 6 -0.000000295 0.000003242 0.000001117 18 6 -0.000001021 0.000001296 0.000000323 19 6 -0.000003061 -0.000005245 -0.000002458 20 6 -0.000001544 -0.000000377 -0.000000394 21 6 -0.000000916 -0.000000298 -0.000000262 22 6 -0.000001373 -0.000001912 -0.000000912 23 6 -0.000002463 -0.000003673 -0.000001634 24 6 -0.000003073 -0.000003778 -0.000001801 25 6 -0.000002611 -0.000002140 -0.000001175 26 6 0.000000181 0.000000941 0.000000321 27 6 -0.000000963 -0.000000507 -0.000000247 28 6 -0.000000916 -0.000000344 -0.000000274 29 6 0.000000143 0.000001215 0.000000438 30 6 0.000001325 0.000002562 0.000001230 31 6 0.000001437 0.000002347 0.000001073 32 1 0.000005582 -0.000005635 -0.000001106 33 1 0.000005874 0.000000803 0.000001236 34 1 -0.000001100 -0.000001011 -0.000000522 35 1 -0.000000034 0.000004081 0.000001462 36 1 -0.000000059 0.000003895 0.000001378 37 1 -0.000000076 0.000001036 0.000000354 38 1 -0.000000948 -0.000001811 -0.000000813 39 1 -0.000003909 -0.000005117 -0.000002450 40 1 -0.000003055 -0.000002230 -0.000001282 41 1 -0.000001771 -0.000001741 -0.000000906 42 1 0.000000142 0.000001262 0.000000458 43 1 0.000002267 0.000003795 0.000001705 44 1 0.000003471 0.000001987 0.000001264 45 1 0.000002608 0.000000025 0.000000429 46 1 -0.000004188 0.000001584 -0.000000101 47 1 -0.000004141 0.000004353 0.000000894 48 1 -0.000003444 0.000003121 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.73D-11 DEPred=-3.30D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.16146622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76659 0.23341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.625339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102052 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318831 9.176360 -0.076740 4 8 0 1.178286 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363785 11.070273 5.335501 7 7 0 2.163357 13.021391 4.213838 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574659 4.013473 12.030604 10 6 0 2.969195 12.138480 4.854029 11 6 0 0.981871 12.445088 4.312209 12 6 0 0.046743 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259690 7.087763 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170222 7.374764 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524362 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207144 6.275956 10.079603 22 6 0 0.688113 5.664681 10.935349 23 6 0 1.889300 5.153230 10.433615 24 6 0 2.179055 5.260889 9.070844 25 6 0 1.273961 5.871891 8.223260 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220314 9.175152 1.993050 28 6 0 1.315265 9.632003 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029102 12.288368 4.976010 33 1 0 0.044320 12.819365 3.936179 34 1 0 0.998555 7.859068 5.327146 35 1 0 -2.084889 8.972556 4.124023 36 1 0 -2.727216 7.231656 8.980907 37 1 0 -1.123465 6.681978 10.483720 38 1 0 0.467944 5.586117 11.989915 39 1 0 3.106864 4.864878 8.684390 40 1 0 1.491723 5.950126 7.168679 41 1 0 1.938775 8.470461 2.379788 42 1 0 0.529068 10.867679 -0.869145 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907779 10.831032 5.207138 45 1 0 0.197771 9.919856 6.242131 46 1 0 -0.407924 6.452240 3.720858 47 1 0 -2.174128 6.514483 3.626849 48 1 0 -1.195181 7.385558 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846113 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381518 3.407040 5.619115 3.011396 0.000000 6 N 6.198007 4.673030 5.734220 3.115622 1.348595 7 N 7.487635 4.506753 5.763462 4.814832 2.185673 8 N 2.551168 5.225250 7.393332 2.797032 4.522058 9 N 9.328763 12.570253 13.221963 9.008061 10.429958 10 C 7.361444 5.135428 5.788748 4.236681 2.076638 11 C 6.298630 3.293733 5.633375 4.137105 1.342893 12 C 3.966391 2.905167 5.892345 2.415087 1.442020 13 C 3.993401 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753253 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300230 17 C 1.712111 6.241047 9.475707 4.993802 5.949933 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314807 7.979497 9.425323 20 C 3.975685 7.546535 9.492250 4.775287 6.240489 21 C 4.688788 8.629799 10.860211 6.111158 7.261951 22 C 6.060153 9.845221 11.672928 6.988362 8.196762 23 C 6.749431 10.108659 11.262221 6.771910 8.244798 24 C 6.283862 9.207835 9.951319 5.598037 7.363400 25 C 4.971695 7.898480 8.994513 4.464886 6.312563 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932188 30 C 6.831205 2.344210 3.602362 4.780324 4.372402 31 C 5.528750 1.356124 4.054720 3.668715 3.338868 32 H 8.279856 6.181713 6.175751 4.913412 3.114795 33 H 6.212971 2.659726 5.877789 4.676253 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130220 10.549191 6.050929 6.849779 37 H 4.411150 8.645027 11.383965 6.626860 7.504336 38 H 6.754000 10.702885 12.724771 8.014630 9.053486 39 H 7.106637 9.646534 9.796289 5.765428 7.683557 40 H 4.914380 7.286607 7.974258 3.589191 5.780607 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266500 2.557342 4.498979 5.744434 5.025222 44 H 3.697070 2.323004 6.408457 3.345426 2.051628 45 H 3.623221 3.890638 6.706699 2.570729 2.056936 46 H 4.224709 4.805286 5.410894 2.565153 5.211983 47 H 3.539169 4.577204 6.402253 3.902250 5.932043 48 H 4.648319 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802503 12.009837 7.607106 0.000000 10 C 1.318864 1.356005 6.148278 10.857512 0.000000 11 C 2.201574 1.318223 5.760061 11.721276 2.082555 12 C 2.439447 3.586973 3.289163 9.912103 3.467110 13 C 3.200926 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287271 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186788 17 C 6.457475 8.095977 2.300788 7.744513 7.710893 18 C 5.734999 7.614983 1.376318 6.843998 7.039715 19 C 8.877290 11.092829 6.465356 1.159306 9.986804 20 C 6.213902 8.285746 2.455675 5.377982 7.509305 21 C 7.218148 9.248101 3.729225 4.819467 8.471419 22 C 7.961571 10.073541 4.867495 3.501174 9.170380 23 C 7.824788 10.033379 5.070903 2.586476 9.005091 24 C 6.909114 9.155115 4.228731 3.501991 8.105992 25 C 6.045664 8.245110 2.849338 4.821079 7.314074 26 C 3.629065 4.166224 4.411393 11.314360 4.264331 27 C 4.008864 4.540351 5.169765 11.529890 4.474941 28 C 4.973202 4.961103 6.512329 12.854692 5.132519 29 C 5.561722 5.071184 7.179929 13.913672 5.583689 30 C 5.291032 4.729131 6.659035 13.743795 5.410221 31 C 4.375672 4.264052 5.336795 12.506177 4.771143 32 H 2.094341 2.144582 6.878296 10.883368 1.077380 33 H 3.224491 2.146679 6.089709 12.471036 3.140215 34 H 3.489379 5.407938 1.967711 8.146243 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344540 8.953418 3.340411 7.705257 8.576546 37 H 7.610664 9.502777 4.075150 5.620154 8.844021 38 H 8.829010 10.891515 5.825491 3.482319 10.005528 39 H 7.090428 9.349051 4.862102 3.484375 8.221673 40 H 5.507899 7.693177 2.492084 5.632723 6.770248 41 H 3.959279 4.911734 4.922411 10.755422 4.542906 42 H 6.473396 5.757264 8.248441 14.921772 6.350108 43 H 6.046229 5.200226 7.413644 14.632962 6.069647 44 H 3.282811 3.900794 3.764366 10.636308 4.106706 45 H 2.614777 4.194881 2.694343 8.932813 3.811813 46 H 5.622782 7.071652 2.925240 9.532074 6.709869 47 H 6.653373 7.842077 3.442713 10.484593 7.719396 48 H 5.883874 6.795911 4.133241 11.228436 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055151 4.644137 4.772848 3.903955 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730712 8.837629 8.883709 8.882137 9.192030 20 C 7.543900 5.242758 5.251221 4.913001 5.438434 21 C 8.528469 6.307841 6.508917 6.130993 6.725995 22 C 9.482942 7.379767 7.568373 7.321351 7.829941 23 C 9.563798 7.549676 7.587103 7.508782 7.869196 24 C 8.700033 6.689609 6.544527 6.558748 6.808082 25 C 7.654316 5.489396 5.290302 5.200560 5.507892 26 C 3.286691 2.527580 1.516864 2.516092 3.004560 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697016 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920476 5.584595 5.822676 4.937015 5.689065 37 H 8.702495 6.485000 6.814041 6.306309 7.010536 38 H 10.308093 8.251579 8.534818 8.253749 8.806348 39 H 9.005063 7.135484 6.874221 7.026174 7.143426 40 H 7.113642 4.984568 4.556728 4.566846 4.735470 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115616 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708589 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911164 8.508715 12.903269 9.519752 30 C 5.828406 8.133705 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429125 7.715332 32 H 7.056281 8.494490 7.725624 10.095583 8.029962 33 H 5.475624 7.186631 7.019939 11.443323 8.012812 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970928 9.580759 13.925779 10.588269 43 H 6.473447 8.682422 8.600892 13.557680 9.809164 44 H 3.045360 4.662978 4.600182 9.537691 5.744841 45 H 2.630120 3.928230 3.453824 7.855864 4.313804 46 H 2.745225 4.783691 4.141552 8.473353 5.015229 47 H 2.699288 4.527014 4.395815 9.380729 5.560388 48 H 3.427760 5.713922 5.375399 10.150860 6.475453 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889282 6.678359 27 C 8.708347 9.621401 9.373715 8.144680 7.051945 28 C 10.085295 11.002952 10.737481 9.490128 8.418093 29 C 10.820786 11.835265 11.697761 10.510045 9.360670 30 C 10.278915 11.387224 11.410097 10.320387 9.088984 31 C 8.922697 10.050318 10.128461 9.088319 7.828916 32 H 8.952180 9.515732 9.234413 8.341210 7.701078 33 H 8.978925 10.029573 10.217154 9.383625 8.255814 34 H 5.152262 6.030228 5.847308 4.707376 3.523095 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910543 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289027 9.090334 8.710372 7.424911 6.429673 42 H 11.895420 12.901262 12.738035 11.530912 10.401182 43 H 10.988958 12.147509 12.255276 11.215603 9.954348 44 H 6.706752 7.877211 8.208358 7.448709 6.200811 45 H 5.307368 6.353994 6.568906 5.799403 4.633473 46 H 6.364356 7.339648 7.212889 6.060868 4.841194 47 H 6.750107 7.894856 8.043414 7.082286 5.781802 48 H 7.781494 8.868917 8.852964 7.736344 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146355 5.145819 5.725063 6.274650 6.269697 33 H 3.384833 4.294066 4.722405 4.435510 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111975 37 H 8.324830 9.154272 10.513485 11.134169 10.469999 38 H 10.034894 10.648218 12.030645 12.830829 12.334615 39 H 8.106729 8.179950 9.477243 10.591415 10.541762 40 H 5.850897 6.104227 7.452408 8.450285 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612579 4.717623 5.485751 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728728 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378309 5.239265 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762250 9.341165 8.022043 5.255948 5.199292 37 H 9.095782 9.397628 9.049946 5.699014 6.827651 38 H 10.983216 10.334257 10.833374 7.059770 8.936284 39 H 9.382290 8.349300 9.756974 4.968021 8.038922 40 H 7.071513 7.170732 7.728549 2.697873 5.585442 41 H 3.358203 5.068160 4.992422 3.153526 4.414105 42 H 3.376697 6.959485 5.209146 6.904069 5.946091 43 H 2.129267 6.949353 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452073 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353083 7.437943 6.386796 2.556855 3.053972 47 H 4.501037 8.581261 6.690944 3.842504 2.509436 48 H 3.199726 7.599711 5.770389 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845885 10.140874 7.356131 5.430048 42 H 10.993070 12.212227 13.901585 11.573620 9.471834 43 H 9.607851 11.095339 13.061154 11.490814 9.186482 44 H 5.523332 6.715913 8.683767 7.987718 5.781738 45 H 4.825232 5.497326 7.203562 6.322994 4.276863 46 H 5.801269 6.804490 8.360300 6.285706 3.968406 47 H 5.430118 6.938921 8.819483 7.495918 5.128501 48 H 6.718463 8.073491 9.858028 7.989871 5.623910 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329901 47 H 4.721968 6.817004 6.074850 4.767971 4.905320 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769603808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371131766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2370. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004727 0.000001685 2 9 0.000002549 0.000003769 0.000001750 3 9 -0.000002048 -0.000001721 -0.000000945 4 8 -0.000000860 -0.000001080 -0.000000524 5 7 0.000004018 -0.000001019 0.000000249 6 7 0.000003912 -0.000003148 -0.000000493 7 7 0.000006297 -0.000002541 0.000000098 8 7 -0.000001280 0.000001006 0.000000194 9 7 -0.000003398 -0.000006642 -0.000002932 10 6 0.000005281 -0.000003936 -0.000000573 11 6 0.000005463 -0.000000711 0.000000631 12 6 0.000002651 0.000000486 0.000000606 13 6 0.000000274 0.000000735 0.000000300 14 6 -0.000000907 0.000002739 0.000000828 15 6 -0.000003326 0.000002965 0.000000528 16 6 -0.000000761 0.000002640 0.000000833 17 6 -0.000000307 0.000003230 0.000001093 18 6 -0.000001017 0.000001303 0.000000304 19 6 -0.000002822 -0.000005414 -0.000002236 20 6 -0.000001529 -0.000000385 -0.000000395 21 6 -0.000000944 -0.000000294 -0.000000300 22 6 -0.000001502 -0.000001867 -0.000000878 23 6 -0.000002529 -0.000003619 -0.000001724 24 6 -0.000003056 -0.000003742 -0.000001933 25 6 -0.000002636 -0.000002116 -0.000001182 26 6 0.000000244 0.000000885 0.000000356 27 6 -0.000000911 -0.000000522 -0.000000329 28 6 -0.000000934 -0.000000336 -0.000000264 29 6 0.000000185 0.000001181 0.000000448 30 6 0.000001361 0.000002579 0.000001140 31 6 0.000001373 0.000002403 0.000001073 32 1 0.000005585 -0.000005629 -0.000001120 33 1 0.000005838 0.000000827 0.000001228 34 1 -0.000001109 -0.000000996 -0.000000531 35 1 -0.000000046 0.000004096 0.000001452 36 1 -0.000000059 0.000003891 0.000001372 37 1 -0.000000075 0.000001013 0.000000354 38 1 -0.000000945 -0.000001834 -0.000000783 39 1 -0.000003878 -0.000005111 -0.000002439 40 1 -0.000003048 -0.000002220 -0.000001265 41 1 -0.000001788 -0.000001737 -0.000000906 42 1 0.000000136 0.000001262 0.000000476 43 1 0.000002264 0.000003802 0.000001714 44 1 0.000003449 0.000001994 0.000001259 45 1 0.000002604 0.000000021 0.000000423 46 1 -0.000004187 0.000001586 -0.000000100 47 1 -0.000004143 0.000004352 0.000000894 48 1 -0.000003446 0.000003127 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000020 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.77D-11 DEPred=-2.63D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.49266130D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 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0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 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3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.678781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902079 8.102029 6.705061 2 9 0 -1.702559 11.028481 3.033286 3 9 0 2.318818 9.176359 -0.076749 4 8 0 1.178282 8.316387 4.488222 5 7 0 1.080223 11.285386 4.982136 6 7 0 2.363801 11.070253 5.335481 7 7 0 2.163369 13.021381 4.213838 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574664 4.013504 12.030620 10 6 0 2.969210 12.138461 4.854011 11 6 0 0.981881 12.445084 4.312219 12 6 0 0.046754 10.313268 5.239724 13 6 0 0.063704 9.133609 4.237818 14 6 0 -1.257057 8.317693 4.394703 15 6 0 -1.259702 7.087767 3.486258 16 6 0 -1.426515 7.894089 5.823187 17 6 0 -2.170231 7.374742 8.071361 18 6 0 -0.876683 7.028115 7.795298 19 6 0 2.819463 4.524386 11.314617 20 6 0 0.069474 6.386037 8.712875 21 6 0 -0.207159 6.275936 10.079599 22 6 0 0.688099 5.664670 10.935349 23 6 0 1.889301 5.153246 10.433623 24 6 0 2.179069 5.260924 9.070856 25 6 0 1.273973 5.871917 8.223268 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220307 9.175149 1.993044 28 6 0 1.315257 9.632005 0.691713 29 6 0 0.419266 10.535683 0.152279 30 6 0 -0.609691 11.000318 0.959602 31 6 0 -0.701803 10.541724 2.258285 32 1 0 4.029119 12.288342 4.975981 33 1 0 0.044327 12.819370 3.936205 34 1 0 0.998555 7.859059 5.327139 35 1 0 -2.084890 8.972562 4.124028 36 1 0 -2.727229 7.231625 8.980895 37 1 0 -1.123492 6.681937 10.483710 38 1 0 0.467920 5.586091 11.989912 39 1 0 3.106890 4.864934 8.684409 40 1 0 1.491746 5.950167 7.168691 41 1 0 1.938766 8.470453 2.379778 42 1 0 0.529063 10.867692 -0.869141 43 1 0 -1.335769 11.712396 0.596541 44 1 0 -0.907767 10.831028 5.207147 45 1 0 0.197785 9.919844 6.242131 46 1 0 -0.407936 6.452241 3.720846 47 1 0 -2.174141 6.514489 3.626848 48 1 0 -1.195198 7.385566 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648620 4.215631 4.783235 0.000000 5 N 5.381539 3.407036 5.619112 3.011398 0.000000 6 N 6.198031 4.673022 5.734204 3.115619 1.348595 7 N 7.487655 4.506746 5.763462 4.814837 2.185673 8 N 2.551168 5.225246 7.393334 2.797032 4.522051 9 N 9.328763 12.570243 13.221975 9.008064 10.429939 10 C 7.361467 5.135419 5.788735 4.236682 2.076638 11 C 6.298648 3.293729 5.633383 4.137112 1.342893 12 C 3.966410 2.905166 5.892344 2.415087 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437134 3.822977 15 C 3.753241 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300232 17 C 1.712111 6.241051 9.475710 4.993808 5.949949 18 C 2.538531 6.273895 8.763293 4.101131 5.465136 19 C 8.172122 11.460034 12.314817 7.979499 9.425306 20 C 3.975685 7.546530 9.492256 4.775290 6.240484 21 C 4.688786 8.629799 10.860222 6.111168 7.261960 22 C 6.060152 9.845218 11.672939 6.988371 8.196765 23 C 6.749431 10.108651 11.262231 6.771912 8.244784 24 C 6.283863 9.207823 9.951324 5.598032 7.363371 25 C 4.971697 7.898469 8.994516 4.464880 6.312536 26 C 5.203104 2.364142 3.615168 2.348882 2.871529 27 C 6.352067 3.613875 2.343240 2.639157 3.661610 28 C 7.502473 4.066980 1.343608 4.020335 4.603980 29 C 7.739054 3.611813 2.347022 4.929684 4.932184 30 C 6.831209 2.344210 3.602362 4.780324 4.372396 31 C 5.528756 1.356124 4.054720 3.668715 3.338863 32 H 8.279882 6.181703 6.175730 4.913411 3.114795 33 H 6.212984 2.659729 5.877809 4.676263 2.126067 34 H 4.143989 4.754263 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549194 6.050937 6.849798 37 H 4.411148 8.645032 11.383977 6.626875 7.504360 38 H 6.753999 10.702885 12.724785 8.014642 9.053497 39 H 7.106639 9.646518 9.796292 5.765417 7.683515 40 H 4.914383 7.286592 7.974256 3.589173 5.780565 41 H 6.502122 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892002 43 H 7.266504 2.557343 4.498979 5.744433 5.025216 44 H 3.697088 2.323005 6.408458 3.345426 2.051627 45 H 3.623246 3.890639 6.706698 2.570729 2.056937 46 H 4.224700 4.805285 5.410891 2.565150 5.211982 47 H 3.539148 4.577207 6.402254 3.902248 5.932043 48 H 4.648307 3.725419 4.679276 3.269540 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685968 0.000000 9 N 9.802488 12.009816 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857496 0.000000 11 C 2.201574 1.318223 5.760053 11.721253 2.082555 12 C 2.439448 3.586974 3.289154 9.912086 3.467110 13 C 3.200921 4.418590 2.955136 9.963437 4.225019 14 C 4.644595 5.818652 2.463628 10.008936 5.715817 15 C 5.692942 6.888728 3.133430 10.287288 6.727849 16 C 4.969142 6.462693 1.301349 8.865831 6.186792 17 C 6.457498 8.095993 2.300788 7.744513 7.710915 18 C 5.735008 7.614986 1.376318 6.843999 7.039723 19 C 8.877278 11.092811 6.465357 1.159305 9.986791 20 C 6.213904 8.285742 2.455675 5.377983 7.509306 21 C 7.218169 9.248112 3.729226 4.819468 8.471439 22 C 7.961584 10.073546 4.867496 3.501175 9.170393 23 C 7.824779 10.033364 5.070904 2.586476 9.005082 24 C 6.909085 9.155084 4.228731 3.501992 8.105962 25 C 6.045637 8.245083 2.849338 4.821079 7.314047 26 C 3.629054 4.166223 4.411392 11.314359 4.264323 27 C 4.008851 4.540352 5.169766 11.529896 4.474931 28 C 4.973186 4.961102 6.512330 12.854699 5.132505 29 C 5.561706 5.071179 7.179930 13.913675 5.583672 30 C 5.291018 4.729124 6.659034 13.743793 5.410206 31 C 4.375660 4.264047 5.336793 12.506173 4.771131 32 H 2.094341 2.144582 6.878294 10.883355 1.077380 33 H 3.224491 2.146678 6.089701 12.471011 3.140214 34 H 3.489374 5.407939 1.967712 8.146244 4.735040 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344569 8.953438 3.340411 7.705256 8.576574 37 H 7.610702 9.502805 4.075151 5.620154 8.844059 38 H 8.829034 10.891530 5.825492 3.482318 10.005553 39 H 7.090379 9.349003 4.862102 3.484376 8.221623 40 H 5.507851 7.693134 2.492084 5.632723 6.770201 41 H 3.959268 4.911739 4.922414 10.755432 4.542899 42 H 6.473379 5.757258 8.248442 14.921777 6.350090 43 H 6.046215 5.200216 7.413642 14.632958 6.069632 44 H 3.282812 3.900793 3.764355 10.636287 4.106706 45 H 2.614781 4.194881 2.694333 8.932792 3.811815 46 H 5.622776 7.071652 2.925253 9.532098 6.709864 47 H 6.653369 7.842078 3.442720 10.484611 7.719394 48 H 5.883869 6.795913 4.133249 11.228456 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865812 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055163 4.644149 4.772854 3.903954 4.683437 18 C 6.702959 4.263323 4.239469 3.656740 4.326440 19 C 10.730692 8.837613 8.883706 8.882140 9.192046 20 C 7.543892 5.242751 5.251221 4.913002 5.438442 21 C 8.528474 6.307845 6.508922 6.130995 6.725999 22 C 9.482941 7.379765 7.568377 7.321354 7.829948 23 C 9.563781 7.549662 7.587100 7.508785 7.869210 24 C 8.700002 6.689583 6.544518 6.558751 6.808100 25 C 7.654289 5.489372 5.290293 5.200562 5.507909 26 C 3.286696 2.527580 1.516864 2.516092 3.004561 27 C 4.015955 3.635034 2.525562 3.555352 3.568935 28 C 4.597023 4.770495 3.793368 4.696418 4.573078 29 C 4.611665 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384336 3.832070 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120716 6.636836 7.565506 33 H 1.077257 2.824838 3.698131 4.708388 5.895271 34 H 4.697017 2.633763 1.919647 2.483459 3.013877 35 H 4.636692 2.754301 2.157624 1.089690 2.154098 36 H 7.920491 5.584610 5.822683 4.937014 5.689057 37 H 8.702515 6.485016 6.814052 6.306310 7.010534 38 H 10.308099 8.251583 8.534825 8.253751 8.806352 39 H 9.005020 7.135449 6.874208 7.026176 7.143450 40 H 7.113603 4.984533 4.556712 4.566848 4.735494 41 H 4.521908 3.892939 2.721754 3.781077 3.655997 42 H 5.435045 6.152905 5.413376 6.115617 6.037965 43 H 4.440112 5.042625 4.676277 5.094726 5.453755 44 H 2.641371 1.086391 2.182793 2.664380 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173879 2.771181 2.157545 1.088315 47 H 6.752937 4.686625 3.498718 2.163836 1.088398 48 H 5.817121 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192129 5.723862 10.261829 6.736605 27 C 4.828745 7.189099 6.532478 10.539384 7.366117 28 C 6.072042 8.467766 7.876913 11.882613 8.742272 29 C 6.522586 8.911167 8.508717 12.903272 9.519754 30 C 5.828406 8.133707 7.910526 12.685548 9.047988 31 C 4.499301 6.780701 6.560072 11.429122 7.715331 32 H 7.056285 8.494515 7.725635 10.095573 8.029967 33 H 5.475625 7.186637 7.019935 11.443299 8.012801 34 H 2.475532 4.219777 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667020 3.396711 39 H 6.157445 5.875625 4.619385 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807060 6.924389 42 H 7.579832 9.970931 9.580761 13.925783 10.588271 43 H 6.473448 8.682424 8.600892 13.557676 9.809163 44 H 3.045360 4.662987 4.600178 9.537671 5.744830 45 H 2.630124 3.928247 3.453825 7.855844 4.313795 46 H 2.745226 4.783688 4.141559 8.473375 5.015242 47 H 2.699285 4.527001 4.395814 9.380745 5.560393 48 H 3.427759 5.713916 5.375402 10.150878 6.475462 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015882 9.054914 9.002526 7.889277 6.678353 27 C 8.708356 9.621410 9.373720 8.144679 7.051944 28 C 10.085303 11.002961 10.737486 9.490129 8.418092 29 C 10.820792 11.835271 11.697764 10.510043 9.360668 30 C 10.278918 11.387227 11.410096 10.320381 9.088979 31 C 8.922700 10.050320 10.128458 9.088311 7.828908 32 H 8.952206 9.515751 9.234407 8.341180 7.701052 33 H 8.978923 10.029566 10.217134 9.383596 8.255788 34 H 5.152271 6.030236 5.847310 4.707371 3.523088 35 H 6.801948 8.063852 8.378088 7.511905 6.140011 36 H 2.910540 4.235529 5.267108 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289037 9.090346 8.710380 7.424914 6.429674 42 H 11.895426 12.901268 12.738038 11.530911 10.401181 43 H 10.988960 12.147509 12.255272 11.215596 9.954341 44 H 6.706750 7.877204 8.208340 7.448682 6.200787 45 H 5.307373 6.353992 6.568888 5.799371 4.633443 46 H 6.364365 7.339661 7.212909 6.060894 4.841219 47 H 6.750105 7.894859 8.043427 7.082308 5.781822 48 H 7.781499 8.868926 8.852980 7.736364 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146343 5.145804 5.725043 6.274628 6.269678 33 H 3.384847 4.294083 4.722424 4.435527 3.549205 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235099 8.257747 9.529641 9.937892 9.111979 37 H 8.324840 9.154284 10.513496 11.134179 10.470007 38 H 10.034901 10.648229 12.030657 12.830838 12.334620 39 H 8.106719 8.179945 9.477241 10.591410 10.541753 40 H 5.850886 6.104220 7.452403 8.450279 8.274832 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360025 3.612576 4.717620 5.485749 5.324489 47 H 3.996332 4.612017 5.523569 5.913408 5.448336 48 H 2.664197 3.039436 3.796023 4.215350 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728714 0.000000 33 H 2.925713 4.152312 0.000000 34 H 4.416534 5.378306 5.239268 0.000000 35 H 2.802890 7.007234 4.400770 3.492133 0.000000 36 H 7.762254 9.341197 8.022051 5.255956 5.199291 37 H 9.095790 9.397673 9.049956 5.699029 6.827651 38 H 10.983220 10.334289 10.833372 7.059781 8.936284 39 H 9.382279 8.349247 9.756935 4.968010 8.038921 40 H 7.071502 7.170683 7.728514 2.697855 5.585442 41 H 3.358203 5.068148 4.992439 3.153528 4.414105 42 H 3.376697 6.959461 5.209162 6.904070 5.946091 43 H 2.129267 6.949333 3.779340 6.532674 4.528911 44 H 2.970169 5.152674 2.544657 3.532854 2.452073 45 H 4.131225 4.678893 3.707842 2.392755 3.254890 46 H 4.353081 7.437936 6.386803 2.556860 3.053972 47 H 4.501040 8.581256 6.690950 3.842506 2.509437 48 H 3.199728 7.599705 5.770400 3.655824 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845899 10.140888 7.356130 5.430042 42 H 10.993072 12.212237 13.901594 11.573617 9.471829 43 H 9.607854 11.095345 13.061156 11.490803 9.186472 44 H 5.523343 6.715923 8.683766 7.987684 5.781706 45 H 4.825252 5.497346 7.203567 6.322952 4.276819 46 H 5.801265 6.804492 8.360311 6.285738 3.968438 47 H 5.430102 6.938909 8.819481 7.495948 5.128531 48 H 6.718455 8.073490 9.858034 7.989897 5.623934 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181807 6.118637 1.767397 0.000000 46 H 3.373226 6.437558 6.188003 4.651097 4.329902 47 H 4.721968 6.817008 6.074855 4.767971 4.905321 48 H 3.317001 5.104609 4.705763 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769441991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370969964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000008 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2359 2195. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1365 9. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000004712 0.000001694 2 9 0.000002527 0.000003762 0.000001763 3 9 -0.000002143 -0.000001669 -0.000000864 4 8 -0.000000905 -0.000000981 -0.000000469 5 7 0.000004059 -0.000001206 0.000000399 6 7 0.000003819 -0.000003087 -0.000000558 7 7 0.000006266 -0.000002516 0.000000084 8 7 -0.000001186 0.000000975 0.000000033 9 7 -0.000003286 -0.000006705 -0.000002882 10 6 0.000005297 -0.000003962 -0.000000526 11 6 0.000005522 -0.000000677 0.000000557 12 6 0.000002724 0.000000632 0.000000609 13 6 0.000000349 0.000000589 0.000000350 14 6 -0.000000934 0.000002763 0.000000897 15 6 -0.000003342 0.000002949 0.000000459 16 6 -0.000000950 0.000002710 0.000000785 17 6 -0.000000402 0.000003312 0.000001163 18 6 -0.000001096 0.000001310 0.000000300 19 6 -0.000003320 -0.000005120 -0.000002591 20 6 -0.000001498 -0.000000401 -0.000000360 21 6 -0.000000917 -0.000000310 -0.000000126 22 6 -0.000001255 -0.000001955 -0.000000928 23 6 -0.000002351 -0.000003720 -0.000001679 24 6 -0.000003110 -0.000003797 -0.000001644 25 6 -0.000002460 -0.000002209 -0.000001181 26 6 0.000000247 0.000000833 0.000000317 27 6 -0.000000909 -0.000000488 -0.000000350 28 6 -0.000000766 -0.000000406 -0.000000373 29 6 0.000000146 0.000001170 0.000000485 30 6 0.000001328 0.000002604 0.000001108 31 6 0.000001380 0.000002410 0.000001063 32 1 0.000005583 -0.000005625 -0.000001092 33 1 0.000005809 0.000000801 0.000001166 34 1 -0.000001115 -0.000001002 -0.000000539 35 1 -0.000000014 0.000004078 0.000001445 36 1 -0.000000068 0.000003891 0.000001391 37 1 -0.000000080 0.000001050 0.000000349 38 1 -0.000000952 -0.000001795 -0.000000832 39 1 -0.000003955 -0.000005112 -0.000002451 40 1 -0.000003079 -0.000002233 -0.000001303 41 1 -0.000001808 -0.000001722 -0.000000897 42 1 0.000000139 0.000001265 0.000000456 43 1 0.000002262 0.000003795 0.000001711 44 1 0.000003418 0.000001965 0.000001283 45 1 0.000002609 0.000000032 0.000000409 46 1 -0.000004178 0.000001575 -0.000000079 47 1 -0.000004124 0.000004386 0.000000880 48 1 -0.000003436 0.000003130 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000058 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.18D-11 DEPred=-3.68D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.97306586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 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2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.321334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902046 8.102111 6.705092 2 9 0 -1.702584 11.028449 3.033247 3 9 0 2.318862 9.176359 -0.076718 4 8 0 1.178293 8.316431 4.488255 5 7 0 1.080180 11.285423 4.982140 6 7 0 2.363747 11.070326 5.335549 7 7 0 2.163329 13.021414 4.213835 8 7 0 -0.479514 7.325985 6.511638 9 7 0 3.574647 4.013392 12.030563 10 6 0 2.969158 12.138529 4.854073 11 6 0 0.981847 12.445098 4.312181 12 6 0 0.046717 10.313298 5.239717 13 6 0 0.063703 9.133627 4.237826 14 6 0 -1.257047 8.317690 4.394705 15 6 0 -1.259660 7.087753 3.486275 16 6 0 -1.426508 7.894102 5.823193 17 6 0 -2.170198 7.374821 8.071391 18 6 0 -0.876668 7.028141 7.795308 19 6 0 2.819449 4.524299 11.314574 20 6 0 0.069483 6.386038 8.712873 21 6 0 -0.207108 6.275999 10.079611 22 6 0 0.688144 5.664704 10.935348 23 6 0 1.889295 5.153189 10.433594 24 6 0 2.179021 5.260806 9.070813 25 6 0 1.273933 5.871829 8.223239 26 6 0 0.190973 9.630619 2.810353 27 6 0 1.220330 9.175158 1.993063 28 6 0 1.315285 9.631996 0.691726 29 6 0 0.419280 10.535647 0.152269 30 6 0 -0.609694 11.000275 0.959574 31 6 0 -0.701810 10.541699 2.258264 32 1 0 4.029058 12.288434 4.976086 33 1 0 0.044303 12.819351 3.936110 34 1 0 0.998556 7.859091 5.327163 35 1 0 -2.084887 8.972542 4.124013 36 1 0 -2.727185 7.231735 8.980938 37 1 0 -1.123401 6.682071 10.483742 38 1 0 0.467999 5.586172 11.989921 39 1 0 3.106802 4.864745 8.684345 40 1 0 1.491670 5.950032 7.168650 41 1 0 1.938797 8.470481 2.379815 42 1 0 0.529081 10.867642 -0.869156 43 1 0 -1.335783 11.712332 0.596495 44 1 0 -0.907810 10.831044 5.207116 45 1 0 0.197735 9.919887 6.242131 46 1 0 -0.407895 6.452237 3.720890 47 1 0 -2.174098 6.514470 3.626850 48 1 0 -1.195135 7.385541 2.441275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846093 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648599 4.215631 4.783237 0.000000 5 N 5.381466 3.407052 5.619122 3.011389 0.000000 6 N 6.197945 4.673050 5.734263 3.115629 1.348594 7 N 7.487586 4.506770 5.763462 4.814818 2.185673 8 N 2.551168 5.225261 7.393324 2.797032 4.522075 9 N 9.328762 12.570278 13.221931 9.008055 10.430007 10 C 7.361385 5.135451 5.788786 4.236679 2.076638 11 C 6.298587 3.293742 5.633357 4.137087 1.342893 12 C 3.966343 2.905169 5.892347 2.415085 1.442020 13 C 3.993382 2.856769 4.868558 1.404577 2.493483 14 C 2.844361 3.065989 5.789479 2.437137 3.822977 15 C 3.753284 3.991303 5.464706 2.908132 5.033180 16 C 1.731538 4.205253 7.104994 2.957265 4.300223 17 C 1.712111 6.241039 9.475700 4.993785 5.949894 18 C 2.538530 6.273901 8.763279 4.101116 5.465128 19 C 8.172121 11.460067 12.314779 7.979491 9.425369 20 C 3.975685 7.546547 9.492235 4.775278 6.240501 21 C 4.688790 8.629802 10.860186 6.111134 7.261932 22 C 6.060155 9.845230 11.672899 6.988341 8.196759 23 C 6.749431 10.108680 11.262197 6.771903 8.244835 24 C 6.283860 9.207865 9.951304 5.598048 7.363472 25 C 4.971692 7.898506 8.994503 4.464900 6.312627 26 C 5.203086 2.364143 3.615169 2.348882 2.871537 27 C 6.352057 3.613875 2.343239 2.639160 3.661617 28 C 7.502467 4.066981 1.343607 4.020337 4.603993 29 C 7.739044 3.611813 2.347022 4.929686 4.932202 30 C 6.831194 2.344210 3.602362 4.780325 4.372416 31 C 5.528736 1.356125 4.054720 3.668715 3.338880 32 H 8.279793 6.181740 6.175809 4.913415 3.114795 33 H 6.212937 2.659719 5.877738 4.676225 2.126066 34 H 4.143965 4.754266 5.716672 0.972231 3.444627 35 H 2.843830 2.358534 6.089392 3.348358 4.012911 36 H 2.442868 7.130209 10.549184 6.050911 6.849730 37 H 4.411155 8.645018 11.383935 6.626823 7.504282 38 H 6.754004 10.702889 12.724737 8.014601 9.053465 39 H 7.106634 9.646573 9.796280 5.765453 7.683660 40 H 4.914374 7.286642 7.974259 3.589230 5.780705 41 H 6.502114 4.497759 2.584041 2.246690 3.928513 42 H 8.762992 4.498326 2.586834 5.969255 5.892022 43 H 7.266488 2.557342 4.498978 5.744434 5.025238 44 H 3.697024 2.323003 6.408456 3.345425 2.051629 45 H 3.623160 3.890638 6.706704 2.570729 2.056934 46 H 4.224730 4.805288 5.410903 2.565163 5.211987 47 H 3.539221 4.577193 6.402246 3.902257 5.932042 48 H 4.648350 3.725415 4.679262 3.269533 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846381 6.685988 0.000000 9 N 9.802540 12.009892 7.607103 0.000000 10 C 1.318864 1.356006 6.148288 10.857554 0.000000 11 C 2.201574 1.318222 5.760079 11.721335 2.082555 12 C 2.439447 3.586973 3.289186 9.912148 3.467110 13 C 3.200937 4.418585 2.955144 9.963447 4.225028 14 C 4.644603 5.818652 2.463624 10.008924 5.715824 15 C 5.692958 6.888725 3.133402 10.287229 6.727861 16 C 4.969127 6.462685 1.301350 8.865827 6.186779 17 C 6.457418 8.095938 2.300789 7.744513 7.710839 18 C 5.734977 7.614976 1.376318 6.843997 7.039695 19 C 8.877323 11.092879 6.465353 1.159306 9.986841 20 C 6.213897 8.285757 2.455674 5.377981 7.509302 21 C 7.218101 9.248077 3.729223 4.819468 8.471374 22 C 7.961541 10.073535 4.867493 3.501175 9.170352 23 C 7.824811 10.033418 5.070901 2.586476 9.005117 24 C 6.909185 9.155192 4.228729 3.501989 8.106066 25 C 6.045727 8.245176 2.849337 4.821077 7.314137 26 C 3.629093 4.166226 4.411395 11.314360 4.264354 27 C 4.008899 4.540348 5.169761 11.529876 4.474968 28 C 4.973244 4.961107 6.512324 12.854674 5.132556 29 C 5.561765 5.071199 7.179927 13.913663 5.583732 30 C 5.291069 4.729151 6.659037 13.743800 5.410261 31 C 4.375702 4.264066 5.336800 12.506187 4.771173 32 H 2.094341 2.144582 6.878302 10.883402 1.077380 33 H 3.224490 2.146679 6.089729 12.471102 3.140215 34 H 3.489390 5.407937 1.967708 8.146239 4.735048 35 H 5.065457 5.869307 3.314985 10.914990 6.008313 36 H 7.344469 8.953367 3.340411 7.705259 8.576477 37 H 7.610576 9.502716 4.075147 5.620156 8.843933 38 H 8.828956 10.891487 5.825488 3.482320 10.005474 39 H 7.090543 9.349164 4.862101 3.484373 8.221793 40 H 5.508011 7.693277 2.492083 5.632722 6.770358 41 H 3.959310 4.911724 4.922404 10.755397 4.542925 42 H 6.473442 5.757282 8.248437 14.921761 6.350155 43 H 6.046266 5.200252 7.413647 14.632973 6.069689 44 H 3.282809 3.900798 3.764393 10.636363 4.106706 45 H 2.614767 4.194880 2.694370 8.932869 3.811806 46 H 5.622799 7.071653 2.925208 9.532013 6.709881 47 H 6.653383 7.842075 3.442698 10.484552 7.719403 48 H 5.883885 6.795904 4.133221 11.228386 6.764157 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437202 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865801 3.896834 2.549847 1.529051 0.000000 16 C 5.366088 2.891945 2.504105 1.499574 2.477746 17 C 7.055123 4.644108 4.772833 3.903956 4.683458 18 C 6.702960 4.263325 4.239463 3.656737 4.326431 19 C 10.730766 8.837672 8.883716 8.882129 9.191991 20 C 7.543919 5.242777 5.251222 4.912997 5.438415 21 C 8.528461 6.307835 6.508904 6.130989 6.725987 22 C 9.482950 7.379774 7.568366 7.321346 7.829923 23 C 9.563843 7.549714 7.587109 7.508776 7.869161 24 C 8.700107 6.689671 6.544546 6.558742 6.808035 25 C 7.654382 5.489454 5.290322 5.200554 5.507848 26 C 3.286680 2.527582 1.516864 2.516092 3.004559 27 C 4.015930 3.635036 2.525563 3.555352 3.568934 28 C 4.597001 4.770498 3.793369 4.696418 4.573075 29 C 4.611654 5.105915 4.334036 5.072245 5.081575 30 C 3.982523 4.384340 3.832071 4.406297 4.702605 31 C 3.267446 3.082454 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120730 6.636846 7.565524 33 H 1.077258 2.824836 3.698103 4.708372 5.895242 34 H 4.697013 2.633776 1.919648 2.483452 3.013863 35 H 4.636692 2.754298 2.157624 1.089690 2.154098 36 H 7.920440 5.584559 5.822659 4.937017 5.689084 37 H 8.702455 6.484966 6.814016 6.306305 7.010542 38 H 10.308084 8.251573 8.534804 8.253744 8.806336 39 H 9.005166 7.135567 6.874252 7.026167 7.143367 40 H 7.113735 4.984653 4.556765 4.566839 4.735411 41 H 4.521877 3.892940 2.721754 3.781077 3.655998 42 H 5.435036 6.152910 5.413376 6.115614 6.037957 43 H 4.440122 5.042630 4.676278 5.094723 5.453747 44 H 2.641379 1.086391 2.182793 2.664381 4.134890 45 H 3.273566 1.087388 2.157176 2.845419 4.211855 46 H 6.180243 4.173883 2.771188 2.157545 1.088315 47 H 6.752926 4.686624 3.498718 2.163835 1.088398 48 H 5.817101 4.236181 2.805009 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424278 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716151 6.598506 5.684693 0.000000 20 C 3.586432 2.530882 1.466092 4.218676 0.000000 21 C 4.714052 3.015639 2.496411 3.708589 1.398779 22 C 5.964570 4.392820 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427170 2.791507 24 C 5.520972 4.937977 3.753349 2.446845 2.417524 25 C 4.140313 3.760862 2.478965 3.709556 1.398160 26 C 3.835224 6.192114 5.723856 10.261830 6.736603 27 C 4.828742 7.189087 6.532467 10.539366 7.366104 28 C 6.072039 8.467756 7.876903 11.882591 8.742258 29 C 6.522583 8.911157 8.508709 12.903262 9.519746 30 C 5.828404 8.133697 7.910523 12.685555 9.047990 31 C 4.499298 6.780689 6.560071 11.429135 7.715336 32 H 7.056270 8.494427 7.725597 10.095612 8.029950 33 H 5.475623 7.186617 7.019951 11.443385 8.012841 34 H 2.475522 4.219752 3.209156 7.091232 3.807374 35 H 2.117477 4.259317 4.326534 9.774637 5.691129 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719398 2.721823 4.570812 2.155593 38 H 6.851586 5.051161 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667691 3.397125 40 H 3.755719 4.031655 2.676573 4.580872 2.144141 41 H 4.849160 7.104812 6.271742 9.807028 6.924368 42 H 7.579829 9.970922 9.580753 13.925769 10.588262 43 H 6.473445 8.682415 8.600892 13.557691 9.809169 44 H 3.045362 4.662957 4.600193 9.537743 5.744869 45 H 2.630110 3.928188 3.453823 7.855917 4.313827 46 H 2.745219 4.783695 4.141533 8.473295 5.015194 47 H 2.699296 4.527048 4.395819 9.380692 5.560376 48 H 3.427761 5.713937 5.375391 10.150814 6.475432 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015863 9.054900 9.002526 7.889294 6.678371 27 C 8.708327 9.621381 9.373703 8.144678 7.051946 28 C 10.085275 11.002931 10.737466 9.490123 8.418091 29 C 10.820772 11.835251 11.697754 10.510047 9.360673 30 C 10.278907 11.387219 11.410101 10.320399 9.088995 31 C 8.922691 10.050316 10.128469 9.088336 7.828932 32 H 8.952120 9.515688 9.234430 8.341282 7.701139 33 H 8.978935 10.029598 10.217208 9.383699 8.255878 34 H 5.152239 6.030209 5.847303 4.707388 3.523109 35 H 6.801952 8.063856 8.378090 7.511906 6.140012 36 H 2.910550 4.235537 5.267110 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136752 1.079667 41 H 8.289000 9.090306 8.710352 7.424902 6.429668 42 H 11.895405 12.901247 12.738026 11.530911 10.401182 43 H 10.988955 12.147509 12.255285 11.215619 9.954362 44 H 6.706760 7.877232 8.208404 7.448774 6.200872 45 H 5.307360 6.354004 6.568953 5.799481 4.633548 46 H 6.364331 7.339613 7.212836 6.060802 4.841133 47 H 6.750114 7.894851 8.043383 7.082235 5.781755 48 H 7.781482 8.868895 8.852924 7.736292 6.466740 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146385 5.145859 5.725118 6.274709 6.269748 33 H 3.384797 4.294020 4.722357 4.435466 3.549157 34 H 3.181955 3.591301 4.973006 5.854831 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037520 36 H 7.235082 8.257733 9.529630 9.937881 9.111967 37 H 8.324807 9.154244 10.513459 11.134148 10.469984 38 H 10.034878 10.648192 12.030619 12.830811 12.334605 39 H 8.106750 8.179957 9.477245 10.591423 10.541782 40 H 5.850922 6.104242 7.452417 8.450296 8.274861 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371206 2.159205 1.079841 44 H 2.897036 4.195363 5.173840 5.234493 4.261353 45 H 3.443955 4.433385 5.669109 6.124922 5.452026 46 H 3.360035 3.612589 4.717631 5.485756 5.324494 47 H 3.996325 4.612012 5.523559 5.913391 5.448317 48 H 2.664186 3.039423 3.796009 4.215336 3.950250 31 32 33 34 35 31 C 0.000000 32 H 5.728765 0.000000 33 H 2.925670 4.152312 0.000000 34 H 4.416534 5.378316 5.239256 0.000000 35 H 2.802888 7.007246 4.400760 3.492129 0.000000 36 H 7.762239 9.341084 8.022025 5.255928 5.199295 37 H 9.095767 9.397522 9.049929 5.698980 6.827654 38 H 10.983208 10.334183 10.833387 7.059745 8.936288 39 H 9.382316 8.349425 9.757069 4.968046 8.038922 40 H 7.071539 7.170845 7.728631 2.697915 5.585440 41 H 3.358203 5.068193 4.992377 3.153524 4.414106 42 H 3.376697 6.959551 5.209103 6.904068 5.946089 43 H 2.129267 6.949405 3.779306 6.532674 4.528907 44 H 2.970167 5.152672 2.544669 3.532867 2.452071 45 H 4.131227 4.678881 3.707852 2.392773 3.254881 46 H 4.353087 7.437961 6.386778 2.556845 3.053973 47 H 4.501026 8.581272 6.690923 3.842499 2.509431 48 H 3.199718 7.599725 5.770357 3.655801 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.265541 0.000000 38 H 4.687329 2.449923 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767167 4.285360 4.942161 2.466542 0.000000 41 H 8.178062 8.845852 10.140840 7.356131 5.430058 42 H 10.993063 12.212207 13.901565 11.573625 9.471842 43 H 9.607843 11.095328 13.061150 11.490837 9.186502 44 H 5.523303 6.715894 8.683777 7.987801 5.781817 45 H 4.825182 5.497282 7.203556 6.323096 4.276968 46 H 5.801278 6.804480 8.360272 6.285628 3.968326 47 H 5.430159 6.938950 8.819488 7.495849 5.128430 48 H 6.718484 8.073494 9.858012 7.989806 5.623850 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477674 7.181813 6.118639 1.767397 0.000000 46 H 3.373241 6.437565 6.188006 4.651101 4.329901 47 H 4.721968 6.816989 6.074833 4.767969 4.905318 48 H 3.316987 5.104596 4.705754 4.427632 4.775930 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769467185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370995110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000031 0.000029 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004762 0.000001682 2 9 0.000002580 0.000003800 0.000001709 3 9 -0.000001784 -0.000001842 -0.000001159 4 8 -0.000000722 -0.000001341 -0.000000651 5 7 0.000004058 -0.000000595 -0.000000106 6 7 0.000003995 -0.000003122 -0.000000249 7 7 0.000006531 -0.000002519 0.000000101 8 7 -0.000001583 0.000001149 0.000000185 9 7 -0.000003597 -0.000006582 -0.000002975 10 6 0.000005233 -0.000003976 -0.000000636 11 6 0.000005199 -0.000000998 0.000000738 12 6 0.000002547 0.000000093 0.000000582 13 6 -0.000000019 0.000001115 0.000000136 14 6 -0.000000889 0.000002632 0.000000727 15 6 -0.000003316 0.000003047 0.000000774 16 6 -0.000000297 0.000002453 0.000000908 17 6 -0.000000376 0.000003163 0.000000919 18 6 -0.000000924 0.000001306 0.000000420 19 6 -0.000002338 -0.000005590 -0.000002087 20 6 -0.000001511 -0.000000403 -0.000000418 21 6 -0.000000968 -0.000000290 -0.000000391 22 6 -0.000001491 -0.000001885 -0.000000959 23 6 -0.000002784 -0.000003508 -0.000001672 24 6 -0.000003032 -0.000003746 -0.000001972 25 6 -0.000002757 -0.000002091 -0.000001175 26 6 0.000000383 0.000000960 0.000000493 27 6 -0.000000881 -0.000000602 -0.000000305 28 6 -0.000001406 -0.000000191 0.000000142 29 6 0.000000375 0.000001203 0.000000298 30 6 0.000001414 0.000002538 0.000001154 31 6 0.000001246 0.000002388 0.000001162 32 1 0.000005597 -0.000005594 -0.000001179 33 1 0.000005876 0.000000942 0.000001359 34 1 -0.000001065 -0.000000993 -0.000000542 35 1 -0.000000112 0.000004119 0.000001475 36 1 -0.000000002 0.000003896 0.000001380 37 1 -0.000000089 0.000001027 0.000000357 38 1 -0.000000944 -0.000001834 -0.000000761 39 1 -0.000003850 -0.000005103 -0.000002440 40 1 -0.000003022 -0.000002205 -0.000001266 41 1 -0.000001748 -0.000001724 -0.000000924 42 1 0.000000114 0.000001260 0.000000515 43 1 0.000002237 0.000003812 0.000001724 44 1 0.000003497 0.000002116 0.000001175 45 1 0.000002583 -0.000000016 0.000000437 46 1 -0.000004190 0.000001605 -0.000000179 47 1 -0.000004164 0.000004262 0.000000933 48 1 -0.000003462 0.000003098 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000093 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 3.46D-11 DEPred=-4.32D-11 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17303 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.36351031D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45816 0.54184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 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0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02897 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.281724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102065 6.705074 2 9 0 -1.702572 11.028466 3.033268 3 9 0 2.318839 9.176363 -0.076735 4 8 0 1.178287 8.316406 4.488236 5 7 0 1.080203 11.285401 4.982139 6 7 0 2.363776 11.070284 5.335514 7 7 0 2.163351 13.021395 4.213839 8 7 0 -0.479515 7.325989 6.511638 9 7 0 3.574657 4.013456 12.030595 10 6 0 2.969186 12.138490 4.854041 11 6 0 0.981865 12.445090 4.312204 12 6 0 0.046736 10.313280 5.239720 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257053 8.317690 4.394703 15 6 0 -1.259682 7.087759 3.486265 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170217 7.374777 8.071374 18 6 0 -0.876677 7.028126 7.795302 19 6 0 2.819457 4.524349 11.314598 20 6 0 0.069478 6.386037 8.712873 21 6 0 -0.207133 6.275971 10.079605 22 6 0 0.688123 5.664693 10.935349 23 6 0 1.889299 5.153222 10.433610 24 6 0 2.179045 5.260865 9.070835 25 6 0 1.273952 5.871871 8.223253 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220318 9.175155 1.993053 28 6 0 1.315270 9.632003 0.691720 29 6 0 0.419273 10.535670 0.152275 30 6 0 -0.609692 11.000300 0.959590 31 6 0 -0.701806 10.541713 2.258275 32 1 0 4.029091 12.288382 4.976031 33 1 0 0.044316 12.819361 3.936165 34 1 0 0.998555 7.859073 5.327149 35 1 0 -2.084889 8.972551 4.124020 36 1 0 -2.727209 7.231674 8.980914 37 1 0 -1.123445 6.682009 10.483726 38 1 0 0.467962 5.586140 11.989918 39 1 0 3.106845 4.864838 8.684378 40 1 0 1.491706 5.950095 7.168670 41 1 0 1.938781 8.470467 2.379794 42 1 0 0.529073 10.867673 -0.869147 43 1 0 -1.335775 11.712369 0.596521 44 1 0 -0.907787 10.831034 5.207133 45 1 0 0.197761 9.919861 6.242131 46 1 0 -0.407915 6.452239 3.720863 47 1 0 -2.174119 6.514477 3.626850 48 1 0 -1.195172 7.385553 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381505 3.407044 5.619116 3.011394 0.000000 6 N 6.197991 4.673035 5.734230 3.115623 1.348595 7 N 7.487623 4.506758 5.763461 4.814828 2.185673 8 N 2.551168 5.225253 7.393330 2.797032 4.522061 9 N 9.328763 12.570258 13.221956 9.008060 10.429967 10 C 7.361429 5.135434 5.788756 4.236680 2.076638 11 C 6.298619 3.293736 5.633370 4.137100 1.342893 12 C 3.966379 2.905168 5.892345 2.415086 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753261 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993798 5.949923 18 C 2.538531 6.273897 8.763287 4.101125 5.465131 19 C 8.172122 11.460048 12.314800 7.979496 9.425331 20 C 3.975685 7.546537 9.492247 4.775285 6.240490 21 C 4.688788 8.629798 10.860204 6.111151 7.261941 22 C 6.060153 9.845221 11.672920 6.988356 8.196756 23 C 6.749431 10.108664 11.262216 6.771908 8.244804 24 C 6.283861 9.207844 9.951316 5.598041 7.363418 25 C 4.971695 7.898488 8.994512 4.464892 6.312580 26 C 5.203096 2.364142 3.615168 2.348882 2.871533 27 C 6.352063 3.613875 2.343239 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831202 2.344210 3.602362 4.780324 4.372405 31 C 5.528747 1.356124 4.054720 3.668715 3.338871 32 H 8.279841 6.181720 6.175764 4.913412 3.114795 33 H 6.212963 2.659726 5.877777 4.676247 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130217 10.549190 6.050925 6.849766 37 H 4.411151 8.645021 11.383955 6.626848 7.504315 38 H 6.754001 10.702883 12.724761 8.014621 9.053474 39 H 7.106636 9.646545 9.796290 5.765437 7.683585 40 H 4.914379 7.286619 7.974261 3.589204 5.780636 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498979 5.744434 5.025226 44 H 3.697059 2.323004 6.408456 3.345426 2.051628 45 H 3.623206 3.890638 6.706700 2.570729 2.056935 46 H 4.224715 4.805286 5.410895 2.565154 5.211983 47 H 3.539181 4.577203 6.402253 3.902251 5.932043 48 H 4.648326 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685976 0.000000 9 N 9.802508 12.009847 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857518 0.000000 11 C 2.201574 1.318223 5.760064 11.721287 2.082555 12 C 2.439447 3.586973 3.289168 9.912113 3.467110 13 C 3.200929 4.418588 2.955140 9.963442 4.225023 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888727 3.133417 10.287262 6.727854 16 C 4.969135 6.462689 1.301350 8.865829 6.186786 17 C 6.457460 8.095967 2.300788 7.744513 7.710879 18 C 5.734992 7.614980 1.376318 6.843998 7.039708 19 C 8.877295 11.092838 6.465355 1.159306 9.986809 20 C 6.213898 8.285746 2.455675 5.377982 7.509302 21 C 7.218131 9.248089 3.729224 4.819467 8.471402 22 C 7.961557 10.073533 4.867494 3.501174 9.170366 23 C 7.824790 10.033385 5.070903 2.586476 9.005094 24 C 6.909132 9.155135 4.228731 3.501991 8.106010 25 C 6.045681 8.245127 2.849338 4.821079 7.314091 26 C 3.629072 4.166225 4.411394 11.314360 4.264337 27 C 4.008872 4.540349 5.169764 11.529887 4.474947 28 C 4.973212 4.961103 6.512328 12.854688 5.132527 29 C 5.561732 5.071188 7.179929 13.913670 5.583699 30 C 5.291041 4.729137 6.659036 13.743796 5.410231 31 C 4.375680 4.264056 5.336796 12.506179 4.771151 32 H 2.094341 2.144582 6.878296 10.883372 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489380 5.407937 1.967711 8.146242 4.735043 35 H 5.065453 5.869306 3.314984 10.914990 6.008309 36 H 7.344521 8.953404 3.340411 7.705257 8.576528 37 H 7.610634 9.502753 4.075148 5.620155 8.843990 38 H 8.828989 10.891500 5.825490 3.482319 10.005506 39 H 7.090459 9.349081 4.862102 3.484375 8.221706 40 H 5.507932 7.693206 2.492085 5.632723 6.770280 41 H 3.959286 4.911731 4.922410 10.755417 4.542910 42 H 6.473407 5.757268 8.248440 14.921770 6.350119 43 H 6.046238 5.200233 7.413645 14.632964 6.069658 44 H 3.282811 3.900795 3.764372 10.636320 4.106706 45 H 2.614775 4.194881 2.694348 8.932825 3.811811 46 H 5.622784 7.071651 2.925234 9.532061 6.709870 47 H 6.653375 7.842078 3.442708 10.484582 7.719398 48 H 5.883878 6.795911 4.133237 11.228426 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055143 4.644130 4.772844 3.903955 4.683447 18 C 6.702958 4.263323 4.239466 3.656738 4.326436 19 C 10.730722 8.837638 8.883710 8.882135 9.192021 20 C 7.543902 5.242761 5.251221 4.913000 5.438430 21 C 8.528462 6.307836 6.508912 6.130992 6.725994 22 C 9.482939 7.379765 7.568370 7.321350 7.829938 23 C 9.563806 7.549684 7.587104 7.508781 7.869188 24 C 8.700052 6.689625 6.544532 6.558747 6.808070 25 C 7.654334 5.489412 5.290308 5.200559 5.507881 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015943 3.635034 2.525562 3.555352 3.568936 28 C 4.597012 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105913 4.334036 5.072248 5.081581 30 C 3.982524 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565514 33 H 1.077258 2.824838 3.698119 4.708382 5.895259 34 H 4.697014 2.633769 1.919647 2.483456 3.013871 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920466 5.584585 5.822672 4.937016 5.689069 37 H 8.702477 6.484986 6.814032 6.306307 7.010539 38 H 10.308083 8.251572 8.534813 8.253747 8.806346 39 H 9.005091 7.135506 6.874231 7.026173 7.143411 40 H 7.113670 4.984593 4.556740 4.566845 4.735454 41 H 4.521894 3.892939 2.721754 3.781077 3.655998 42 H 5.435040 6.152907 5.413376 6.115617 6.037963 43 H 4.440117 5.042627 4.676277 5.094725 5.453753 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708589 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261829 6.736604 27 C 4.828744 7.189093 6.532473 10.539376 7.366111 28 C 6.072041 8.467761 7.876909 11.882603 8.742266 29 C 6.522585 8.911163 8.508714 12.903268 9.519751 30 C 5.828406 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780695 6.560071 11.429127 7.715333 32 H 7.056278 8.494473 7.725616 10.095586 8.029957 33 H 5.475624 7.186627 7.019941 11.443335 8.012817 34 H 2.475527 4.219766 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570812 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104820 6.271751 9.807046 6.924379 42 H 7.579831 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682420 8.600892 13.557683 9.809165 44 H 3.045361 4.662973 4.600185 9.537702 5.744847 45 H 2.630116 3.928218 3.453822 7.855875 4.313808 46 H 2.745224 4.783694 4.141550 8.473341 5.015222 47 H 2.699289 4.527021 4.395814 9.380719 5.560383 48 H 3.427760 5.713926 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889287 6.678363 27 C 8.708341 9.621395 9.373712 8.144681 7.051947 28 C 10.085289 11.002946 10.737477 9.490128 8.418094 29 C 10.820781 11.835261 11.697759 10.510047 9.360672 30 C 10.278911 11.387221 11.410098 10.320391 9.088988 31 C 8.922693 10.050316 10.128463 9.088324 7.828921 32 H 8.952159 9.515714 9.234413 8.341228 7.701094 33 H 8.978922 10.029574 10.217165 9.383644 8.255831 34 H 5.152255 6.030223 5.847307 4.707380 3.523100 35 H 6.801949 8.063853 8.378089 7.511906 6.140012 36 H 2.910545 4.235533 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090327 8.710368 7.424911 6.429674 42 H 11.895415 12.901257 12.738033 11.530913 10.401184 43 H 10.988955 12.147507 12.255278 11.215608 9.954352 44 H 6.706751 7.877213 8.208368 7.448726 6.200828 45 H 5.307361 6.353992 6.568916 5.799423 4.633493 46 H 6.364353 7.339642 7.212878 6.060853 4.841180 47 H 6.750109 7.894854 8.043405 7.082271 5.781787 48 H 7.781492 8.868913 8.852956 7.736332 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146362 5.145828 5.725076 6.274664 6.269710 33 H 3.384825 4.294055 4.722394 4.435500 3.549184 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324822 9.154263 10.513476 11.134162 10.469992 38 H 10.034888 10.648210 12.030637 12.830823 12.334610 39 H 8.106736 8.179954 9.477246 10.591419 10.541769 40 H 5.850907 6.104234 7.452414 8.450291 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612017 5.523568 5.913404 5.448331 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728738 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378309 5.239263 0.000000 35 H 2.802890 7.007240 4.400767 3.492131 0.000000 36 H 7.762247 9.341144 8.022038 5.255944 5.199293 37 H 9.095775 9.397592 9.049934 5.699004 6.827651 38 H 10.983211 10.334229 10.833370 7.059762 8.936284 39 H 9.382299 8.349334 9.757000 4.968029 8.038922 40 H 7.071523 7.170765 7.728574 2.697887 5.585443 41 H 3.358203 5.068167 4.992411 3.153526 4.414106 42 H 3.376697 6.959500 5.209136 6.904069 5.946091 43 H 2.129267 6.949366 3.779326 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532860 2.452073 45 H 4.131226 4.678888 3.707846 2.392763 3.254886 46 H 4.353083 7.437945 6.386792 2.556852 3.053973 47 H 4.501037 8.581263 6.690941 3.842501 2.509435 48 H 3.199725 7.599716 5.770384 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178071 8.845875 10.140864 7.356134 5.430053 42 H 10.993068 12.212220 13.901578 11.573624 9.471839 43 H 9.607849 11.095333 13.061150 11.490822 9.186490 44 H 5.523325 6.715903 8.683765 7.987741 5.781762 45 H 4.825218 5.497308 7.203555 6.323022 4.276893 46 H 5.801273 6.804490 8.360297 6.285687 3.968385 47 H 5.430127 6.938928 8.819484 7.495898 5.128478 48 H 6.718468 8.073493 9.858025 7.989857 5.623896 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188004 4.651098 4.329900 47 H 4.721969 6.817004 6.074849 4.767971 4.905318 48 H 3.316998 5.104607 4.705761 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769716531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371244491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000023 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2728 373. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 0.000004787 0.000001700 2 9 0.000002555 0.000003758 0.000001741 3 9 -0.000002040 -0.000001721 -0.000000939 4 8 -0.000000840 -0.000001096 -0.000000548 5 7 0.000003964 -0.000001008 0.000000191 6 7 0.000003976 -0.000003134 -0.000000389 7 7 0.000006284 -0.000002598 0.000000090 8 7 -0.000001337 0.000000923 0.000000352 9 7 -0.000003294 -0.000006737 -0.000002835 10 6 0.000005268 -0.000003904 -0.000000598 11 6 0.000005487 -0.000000651 0.000000606 12 6 0.000002601 0.000000448 0.000000606 13 6 0.000000286 0.000000770 0.000000328 14 6 -0.000000912 0.000002718 0.000000736 15 6 -0.000003307 0.000002951 0.000000516 16 6 -0.000000640 0.000002608 0.000000884 17 6 -0.000000208 0.000003206 0.000001108 18 6 -0.000000965 0.000001344 0.000000165 19 6 -0.000003206 -0.000005131 -0.000002606 20 6 -0.000001540 -0.000000372 -0.000000427 21 6 -0.000000904 -0.000000292 -0.000000297 22 6 -0.000001287 -0.000001950 -0.000000929 23 6 -0.000002419 -0.000003706 -0.000001589 24 6 -0.000003102 -0.000003783 -0.000001725 25 6 -0.000002655 -0.000002129 -0.000001151 26 6 0.000000203 0.000000909 0.000000369 27 6 -0.000000884 -0.000000523 -0.000000344 28 6 -0.000000951 -0.000000311 -0.000000283 29 6 0.000000174 0.000001176 0.000000465 30 6 0.000001385 0.000002552 0.000001135 31 6 0.000001361 0.000002421 0.000001068 32 1 0.000005577 -0.000005628 -0.000001110 33 1 0.000005855 0.000000799 0.000001220 34 1 -0.000001116 -0.000001005 -0.000000515 35 1 -0.000000069 0.000004121 0.000001452 36 1 -0.000000065 0.000003906 0.000001365 37 1 -0.000000080 0.000001037 0.000000359 38 1 -0.000000952 -0.000001804 -0.000000825 39 1 -0.000003923 -0.000005114 -0.000002453 40 1 -0.000003058 -0.000002234 -0.000001257 41 1 -0.000001771 -0.000001743 -0.000000896 42 1 0.000000130 0.000001257 0.000000486 43 1 0.000002259 0.000003793 0.000001715 44 1 0.000003460 0.000001995 0.000001252 45 1 0.000002605 0.000000021 0.000000430 46 1 -0.000004193 0.000001594 -0.000000096 47 1 -0.000004155 0.000004349 0.000000899 48 1 -0.000003449 0.000003133 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000040 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -5.23D-11 DEPred=-4.28D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.60282795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67846 0.32154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 -0.00000 0.00000 0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83378 0.00000 -0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 -0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 -0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 0.00000 -0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 0.00000 1.93945 A26 1.91449 0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14722 0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.829969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902059 8.102078 6.705079 2 9 0 -1.702577 11.028460 3.033261 3 9 0 2.318847 9.176364 -0.076730 4 8 0 1.178289 8.316414 4.488241 5 7 0 1.080195 11.285408 4.982140 6 7 0 2.363766 11.070298 5.335527 7 7 0 2.163344 13.021401 4.213838 8 7 0 -0.479514 7.325987 6.511638 9 7 0 3.574652 4.013435 12.030586 10 6 0 2.969177 12.138502 4.854053 11 6 0 0.981860 12.445092 4.312196 12 6 0 0.046729 10.313285 5.239719 13 6 0 0.063703 9.133620 4.237822 14 6 0 -1.257050 8.317689 4.394703 15 6 0 -1.259674 7.087757 3.486268 16 6 0 -1.426510 7.894095 5.823190 17 6 0 -2.170210 7.374790 8.071379 18 6 0 -0.876673 7.028130 7.795303 19 6 0 2.819454 4.524332 11.314591 20 6 0 0.069480 6.386037 8.712873 21 6 0 -0.207123 6.275984 10.079608 22 6 0 0.688131 5.664700 10.935350 23 6 0 1.889297 5.153211 10.433605 24 6 0 2.179035 5.260842 9.070828 25 6 0 1.273944 5.871854 8.223248 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220322 9.175157 1.993056 28 6 0 1.315275 9.632003 0.691722 29 6 0 0.419275 10.535664 0.152273 30 6 0 -0.609694 11.000293 0.959585 31 6 0 -0.701808 10.541709 2.258271 32 1 0 4.029080 12.288398 4.976051 33 1 0 0.044312 12.819358 3.936147 34 1 0 0.998557 7.859079 5.327153 35 1 0 -2.084889 8.972547 4.124018 36 1 0 -2.727201 7.231691 8.980921 37 1 0 -1.123427 6.682037 10.483732 38 1 0 0.467976 5.586158 11.989921 39 1 0 3.106828 4.864801 8.684367 40 1 0 1.491692 5.950067 7.168663 41 1 0 1.938787 8.470473 2.379801 42 1 0 0.529075 10.867665 -0.869150 43 1 0 -1.335779 11.712357 0.596512 44 1 0 -0.907795 10.831037 5.207126 45 1 0 0.197751 9.919869 6.242131 46 1 0 -0.407905 6.452240 3.720869 47 1 0 -2.174109 6.514472 3.626853 48 1 0 -1.195163 7.385548 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846103 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648607 4.215632 4.783236 0.000000 5 N 5.381492 3.407047 5.619118 3.011392 0.000000 6 N 6.197976 4.673042 5.734241 3.115625 1.348595 7 N 7.487611 4.506764 5.763459 4.814824 2.185673 8 N 2.551168 5.225256 7.393329 2.797033 4.522065 9 N 9.328762 12.570266 13.221951 9.008060 10.429981 10 C 7.361415 5.135441 5.788765 4.236679 2.076638 11 C 6.298609 3.293740 5.633364 4.137095 1.342893 12 C 3.966367 2.905168 5.892345 2.415086 1.442020 13 C 3.993392 2.856769 4.868558 1.404578 2.493483 14 C 2.844359 3.065990 5.789480 2.437136 3.822977 15 C 3.753268 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300226 17 C 1.712111 6.241043 9.475704 4.993794 5.949913 18 C 2.538531 6.273899 8.763285 4.101123 5.465129 19 C 8.172121 11.460055 12.314795 7.979496 9.425344 20 C 3.975685 7.546540 9.492244 4.775284 6.240493 21 C 4.688789 8.629798 10.860198 6.111146 7.261935 22 C 6.060153 9.845223 11.672913 6.988351 8.196754 23 C 6.749431 10.108670 11.262212 6.771908 8.244814 24 C 6.283861 9.207853 9.951315 5.598046 7.363438 25 C 4.971694 7.898496 8.994512 4.464897 6.312598 26 C 5.203092 2.364143 3.615169 2.348882 2.871534 27 C 6.352061 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739048 3.611813 2.347022 4.929685 4.932195 30 C 6.831200 2.344210 3.602362 4.780325 4.372410 31 C 5.528743 1.356124 4.054720 3.668715 3.338875 32 H 8.279825 6.181729 6.175779 4.913412 3.114795 33 H 6.212956 2.659725 5.877762 4.676239 2.126066 34 H 4.143975 4.754265 5.716673 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130215 10.549188 6.050921 6.849754 37 H 4.411152 8.645017 11.383948 6.626839 7.504298 38 H 6.754002 10.702883 12.724753 8.014614 9.053466 39 H 7.106635 9.646557 9.796290 5.765446 7.683614 40 H 4.914377 7.286630 7.974264 3.589217 5.780664 41 H 6.502117 4.497759 2.584041 2.246689 3.928512 42 H 8.762995 4.498326 2.586834 5.969254 5.892014 43 H 7.266494 2.557342 4.498978 5.744434 5.025231 44 H 3.697049 2.323003 6.408455 3.345426 2.051628 45 H 3.623190 3.890638 6.706701 2.570730 2.056935 46 H 4.224722 4.805286 5.410896 2.565155 5.211983 47 H 3.539192 4.577203 6.402254 3.902251 5.932043 48 H 4.648332 3.725417 4.679273 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685979 0.000000 9 N 9.802519 12.009862 7.607105 0.000000 10 C 1.318864 1.356005 6.148281 10.857530 0.000000 11 C 2.201574 1.318223 5.760069 11.721303 2.082555 12 C 2.439447 3.586973 3.289174 9.912125 3.467110 13 C 3.200932 4.418586 2.955142 9.963445 4.225025 14 C 4.644600 5.818652 2.463626 10.008929 5.715821 15 C 5.692953 6.888726 3.133412 10.287251 6.727856 16 C 4.969131 6.462687 1.301350 8.865828 6.186783 17 C 6.457445 8.095957 2.300788 7.744512 7.710865 18 C 5.734986 7.614978 1.376318 6.843997 7.039703 19 C 8.877303 11.092851 6.465354 1.159306 9.986819 20 C 6.213897 8.285749 2.455674 5.377982 7.509300 21 C 7.218117 9.248081 3.729223 4.819467 8.471388 22 C 7.961548 10.073530 4.867493 3.501174 9.170357 23 C 7.824796 10.033395 5.070902 2.586476 9.005101 24 C 6.909152 9.155155 4.228730 3.501990 8.106030 25 C 6.045698 8.245145 2.849338 4.821078 7.314108 26 C 3.629080 4.166225 4.411395 11.314362 4.264343 27 C 4.008882 4.540347 5.169764 11.529886 4.474954 28 C 4.973224 4.961103 6.512327 12.854686 5.132537 29 C 5.561744 5.071191 7.179929 13.913670 5.583711 30 C 5.291052 4.729142 6.659037 13.743799 5.410242 31 C 4.375689 4.264060 5.336798 12.506183 4.771159 32 H 2.094341 2.144582 6.878297 10.883381 1.077380 33 H 3.224491 2.146679 6.089719 12.471068 3.140215 34 H 3.489382 5.407935 1.967711 8.146242 4.735043 35 H 5.065455 5.869307 3.314984 10.914990 6.008311 36 H 7.344503 8.953392 3.340411 7.705256 8.576511 37 H 7.610608 9.502735 4.075147 5.620155 8.843964 38 H 8.828973 10.891490 5.825489 3.482319 10.005490 39 H 7.090491 9.349113 4.862102 3.484374 8.221739 40 H 5.507963 7.693235 2.492085 5.632723 6.770311 41 H 3.959294 4.911727 4.922409 10.755413 4.542914 42 H 6.473420 5.757272 8.248440 14.921769 6.350132 43 H 6.046249 5.200241 7.413646 14.632969 6.069670 44 H 3.282810 3.900796 3.764380 10.636336 4.106706 45 H 2.614772 4.194881 2.694354 8.932840 3.811810 46 H 5.622787 7.071649 2.925227 9.532047 6.709871 47 H 6.653377 7.842077 3.442702 10.484568 7.719400 48 H 5.883883 6.795911 4.133233 11.228415 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696273 2.529090 1.560367 0.000000 15 C 5.865806 3.896834 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477745 17 C 7.055137 4.644123 4.772841 3.903955 4.683450 18 C 6.702959 4.263324 4.239466 3.656738 4.326434 19 C 10.730737 8.837649 8.883713 8.882133 9.192011 20 C 7.543907 5.242766 5.251222 4.912999 5.438425 21 C 8.528458 6.307834 6.508909 6.130991 6.725992 22 C 9.482940 7.379766 7.568368 7.321348 7.829933 23 C 9.563818 7.549694 7.587106 7.508779 7.869179 24 C 8.700072 6.689642 6.544539 6.558746 6.808058 25 C 7.654352 5.489428 5.290315 5.200558 5.507869 26 C 3.286685 2.527581 1.516864 2.516092 3.004561 27 C 4.015937 3.635034 2.525562 3.555353 3.568936 28 C 4.597007 4.770496 3.793368 4.696419 4.573078 29 C 4.611657 5.105913 4.334036 5.072247 5.081581 30 C 3.982523 4.384338 3.832071 4.406299 4.702610 31 C 3.267448 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120725 6.636842 7.565517 33 H 1.077257 2.824837 3.698114 4.708380 5.895255 34 H 4.697013 2.633771 1.919648 2.483455 3.013868 35 H 4.636694 2.754299 2.157624 1.089690 2.154098 36 H 7.920458 5.584577 5.822668 4.937016 5.689074 37 H 8.702464 6.484975 6.814024 6.306305 7.010540 38 H 10.308079 8.251570 8.534809 8.253745 8.806343 39 H 9.005120 7.135530 6.874241 7.026172 7.143396 40 H 7.113696 4.984618 4.556752 4.566845 4.735439 41 H 4.521886 3.892938 2.721754 3.781078 3.655999 42 H 5.435038 6.152907 5.413376 6.115616 6.037963 43 H 4.440119 5.042628 4.676277 5.094725 5.453752 44 H 2.641376 1.086391 2.182793 2.664382 4.134891 45 H 3.273564 1.087388 2.157177 2.845420 4.211856 46 H 6.180242 4.173880 2.771183 2.157545 1.088315 47 H 6.752932 4.686624 3.498718 2.163836 1.088398 48 H 5.817111 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015638 2.496411 3.708589 1.398779 22 C 5.964569 4.392818 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427170 2.791507 24 C 5.520972 4.937977 3.753349 2.446845 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192120 5.723859 10.261831 6.736604 27 C 4.828744 7.189091 6.532472 10.539374 7.366110 28 C 6.072041 8.467760 7.876907 11.882601 8.742264 29 C 6.522585 8.911161 8.508713 12.903267 9.519750 30 C 5.828405 8.133701 7.910525 12.685553 9.047990 31 C 4.499300 6.780693 6.560071 11.429131 7.715334 32 H 7.056274 8.494457 7.725608 10.095593 8.029953 33 H 5.475625 7.186625 7.019945 11.443352 8.012825 34 H 2.475526 4.219762 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934008 37 H 4.825100 2.719395 2.721822 4.570812 2.155593 38 H 6.851585 5.051159 4.634887 2.667019 3.396711 39 H 6.157444 5.875622 4.619384 2.667692 3.397125 40 H 3.755722 4.031657 2.676574 4.580872 2.144141 41 H 4.849161 7.104818 6.271749 9.807042 6.924377 42 H 7.579831 9.970926 9.580757 13.925776 10.588266 43 H 6.473447 8.682418 8.600892 13.557686 9.809167 44 H 3.045362 4.662969 4.600188 9.537716 5.744855 45 H 2.630113 3.928208 3.453822 7.855889 4.313814 46 H 2.745224 4.783696 4.141546 8.473328 5.015215 47 H 2.699289 4.527027 4.395812 9.380706 5.560377 48 H 3.427760 5.713928 5.375396 10.150840 6.475444 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015868 9.054903 9.002527 7.889292 6.678368 27 C 8.708336 9.621390 9.373711 8.144683 7.051949 28 C 10.085284 11.002941 10.737475 9.490130 8.418095 29 C 10.820777 11.835258 11.697759 10.510049 9.360675 30 C 10.278909 11.387220 11.410100 10.320396 9.088993 31 C 8.922691 10.050315 10.128466 9.088330 7.828927 32 H 8.952141 9.515701 9.234417 8.341248 7.701111 33 H 8.978924 10.029580 10.217179 9.383665 8.255850 34 H 5.152250 6.030219 5.847307 4.707385 3.523106 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910546 4.235533 5.267108 5.288051 4.293295 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289013 9.090320 8.710364 7.424911 6.429675 42 H 11.895411 12.901254 12.738032 11.530915 10.401186 43 H 10.988954 12.147507 12.255281 11.215614 9.954358 44 H 6.706752 7.877218 8.208381 7.448744 6.200845 45 H 5.307358 6.353994 6.568928 5.799444 4.633514 46 H 6.364348 7.339635 7.212866 6.060838 4.841166 47 H 6.750108 7.894850 8.043394 7.082254 5.781772 48 H 7.781490 8.868908 8.852947 7.736320 6.466765 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146370 5.145838 5.725090 6.274679 6.269724 33 H 3.384816 4.294042 4.722380 4.435488 3.549175 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235088 8.257738 9.529634 9.937885 9.111971 37 H 8.324815 9.154255 10.513469 11.134155 10.469987 38 H 10.034883 10.648204 12.030631 12.830818 12.334607 39 H 8.106745 8.179959 9.477250 10.591424 10.541777 40 H 5.850916 6.104241 7.452419 8.450296 8.274856 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897036 4.195363 5.173838 5.234492 4.261352 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360029 3.612581 4.717624 5.485751 5.324490 47 H 3.996330 4.612017 5.523568 5.913403 5.448330 48 H 2.664195 3.039434 3.796020 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728748 0.000000 33 H 2.925687 4.152312 0.000000 34 H 4.416534 5.378309 5.239260 0.000000 35 H 2.802890 7.007242 4.400767 3.492131 0.000000 36 H 7.762245 9.341124 8.022035 5.255940 5.199293 37 H 9.095770 9.397562 9.049928 5.698996 6.827650 38 H 10.983209 10.334208 10.833372 7.059757 8.936284 39 H 9.382308 8.349368 9.757027 4.968038 8.038923 40 H 7.071532 7.170797 7.728598 2.697901 5.585443 41 H 3.358203 5.068174 4.992399 3.153525 4.414106 42 H 3.376697 6.959518 5.209124 6.904069 5.946091 43 H 2.129267 6.949381 3.779320 6.532674 4.528909 44 H 2.970166 5.152672 2.544664 3.532863 2.452073 45 H 4.131226 4.678886 3.707849 2.392766 3.254883 46 H 4.353083 7.437948 6.386786 2.556849 3.053973 47 H 4.501036 8.581266 6.690938 3.842499 2.509435 48 H 3.199725 7.599722 5.770377 3.655812 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265535 0.000000 38 H 4.687325 2.449922 0.000000 39 H 6.302857 4.943189 4.290755 0.000000 40 H 4.767168 4.285360 4.942160 2.466542 0.000000 41 H 8.178068 8.845867 10.140856 7.356137 5.430059 42 H 10.993067 12.212214 13.901573 11.573628 9.471844 43 H 9.607847 11.095329 13.061148 11.490830 9.186497 44 H 5.523319 6.715896 8.683767 7.987764 5.781784 45 H 4.825206 5.497295 7.203552 6.323050 4.276923 46 H 5.801277 6.804490 8.360292 6.285668 3.968366 47 H 5.430134 6.938934 8.819483 7.495877 5.128457 48 H 6.718472 8.073493 9.858022 7.989842 5.623882 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243962 4.713561 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373232 6.437561 6.188004 4.651098 4.329900 47 H 4.721970 6.817003 6.074848 4.767972 4.905317 48 H 3.316999 5.104606 4.705760 4.427635 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769128206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370656170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3308 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000004689 0.000001675 2 9 0.000002539 0.000003777 0.000001761 3 9 -0.000002045 -0.000001720 -0.000000950 4 8 -0.000000872 -0.000001069 -0.000000538 5 7 0.000004176 -0.000001014 0.000000251 6 7 0.000003827 -0.000003098 -0.000000543 7 7 0.000006363 -0.000002473 0.000000079 8 7 -0.000001296 0.000001095 0.000000012 9 7 -0.000003452 -0.000006602 -0.000002973 10 6 0.000005274 -0.000004032 -0.000000538 11 6 0.000005372 -0.000000755 0.000000690 12 6 0.000002661 0.000000507 0.000000607 13 6 0.000000237 0.000000679 0.000000278 14 6 -0.000000935 0.000002733 0.000000884 15 6 -0.000003322 0.000002980 0.000000554 16 6 -0.000000776 0.000002660 0.000000761 17 6 -0.000000447 0.000003252 0.000001088 18 6 -0.000001048 0.000001289 0.000000404 19 6 -0.000002724 -0.000005477 -0.000002155 20 6 -0.000001501 -0.000000416 -0.000000343 21 6 -0.000000971 -0.000000302 -0.000000248 22 6 -0.000001523 -0.000001864 -0.000000883 23 6 -0.000002539 -0.000003603 -0.000001781 24 6 -0.000003028 -0.000003752 -0.000001913 25 6 -0.000002576 -0.000002135 -0.000001188 26 6 0.000000326 0.000000839 0.000000367 27 6 -0.000000908 -0.000000517 -0.000000356 28 6 -0.000000945 -0.000000365 -0.000000180 29 6 0.000000212 0.000001176 0.000000430 30 6 0.000001359 0.000002605 0.000001084 31 6 0.000001327 0.000002419 0.000001118 32 1 0.000005595 -0.000005617 -0.000001132 33 1 0.000005811 0.000000840 0.000001217 34 1 -0.000001087 -0.000001004 -0.000000523 35 1 -0.000000035 0.000004092 0.000001457 36 1 -0.000000055 0.000003890 0.000001383 37 1 -0.000000074 0.000001006 0.000000350 38 1 -0.000000947 -0.000001839 -0.000000774 39 1 -0.000003889 -0.000005098 -0.000002433 40 1 -0.000003044 -0.000002208 -0.000001292 41 1 -0.000001805 -0.000001725 -0.000000916 42 1 0.000000131 0.000001271 0.000000468 43 1 0.000002263 0.000003805 0.000001719 44 1 0.000003434 0.000002002 0.000001249 45 1 0.000002595 0.000000023 0.000000430 46 1 -0.000004187 0.000001582 -0.000000108 47 1 -0.000004142 0.000004344 0.000000891 48 1 -0.000003449 0.000003128 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000039 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.55D-11 DEPred=-7.83D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.79079012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 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 0.000044 0.000004 NO Predicted change in Energy=-1.803232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902080 8.102026 6.705059 2 9 0 -1.702561 11.028481 3.033286 3 9 0 2.318820 9.176364 -0.076748 4 8 0 1.178281 8.316385 4.488221 5 7 0 1.080222 11.285384 4.982137 6 7 0 2.363800 11.070250 5.335483 7 7 0 2.163370 13.021379 4.213841 8 7 0 -0.479515 7.325993 6.511639 9 7 0 3.574665 4.013509 12.030622 10 6 0 2.969210 12.138457 4.854014 11 6 0 0.981881 12.445083 4.312222 12 6 0 0.046752 10.313266 5.239724 13 6 0 0.063703 9.133608 4.237817 14 6 0 -1.257058 8.317692 4.394701 15 6 0 -1.259703 7.087766 3.486257 16 6 0 -1.426516 7.894087 5.823186 17 6 0 -2.170232 7.374740 8.071359 18 6 0 -0.876683 7.028114 7.795297 19 6 0 2.819465 4.524390 11.314618 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207155 6.275943 10.079600 22 6 0 0.688103 5.664678 10.935350 23 6 0 1.889302 5.153249 10.433623 24 6 0 2.179067 5.260919 9.070855 25 6 0 1.273971 5.871911 8.223267 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220308 9.175151 1.993045 28 6 0 1.315258 9.632008 0.691714 29 6 0 0.419267 10.535687 0.152280 30 6 0 -0.609691 11.000320 0.959603 31 6 0 -0.701803 10.541725 2.258285 32 1 0 4.029119 12.288338 4.975984 33 1 0 0.044328 12.819370 3.936208 34 1 0 0.998555 7.859058 5.327138 35 1 0 -2.084891 8.972560 4.124027 36 1 0 -2.727229 7.231622 8.980894 37 1 0 -1.123486 6.681949 10.483711 38 1 0 0.467927 5.586105 11.989914 39 1 0 3.106885 4.864924 8.684407 40 1 0 1.491740 5.950156 7.168688 41 1 0 1.938767 8.470454 2.379778 42 1 0 0.529066 10.867696 -0.869140 43 1 0 -1.335769 11.712398 0.596542 44 1 0 -0.907768 10.831027 5.207146 45 1 0 0.197782 9.919842 6.242131 46 1 0 -0.407934 6.452242 3.720841 47 1 0 -2.174139 6.514486 3.626850 48 1 0 -1.195204 7.385565 2.441258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648621 4.215631 4.783234 0.000000 5 N 5.381539 3.407037 5.619110 3.011398 0.000000 6 N 6.198031 4.673024 5.734202 3.115619 1.348595 7 N 7.487656 4.506748 5.763459 4.814837 2.185673 8 N 2.551168 5.225246 7.393335 2.797032 4.522050 9 N 9.328763 12.570242 13.221974 9.008064 10.429935 10 C 7.361467 5.135421 5.788732 4.236681 2.076638 11 C 6.298648 3.293732 5.633381 4.137112 1.342892 12 C 3.966410 2.905167 5.892343 2.415088 1.442021 13 C 3.993409 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753241 3.991308 5.464711 2.908127 5.033180 16 C 1.731540 4.205254 7.104998 2.957268 4.300232 17 C 1.712111 6.241051 9.475710 4.993808 5.949948 18 C 2.538531 6.273895 8.763293 4.101131 5.465135 19 C 8.172123 11.460033 12.314817 7.979499 9.425302 20 C 3.975686 7.546530 9.492256 4.775290 6.240482 21 C 4.688787 8.629796 10.860220 6.111167 7.261953 22 C 6.060152 9.845215 11.672937 6.988369 8.196757 23 C 6.749431 10.108651 11.262230 6.771912 8.244780 24 C 6.283863 9.207825 9.951325 5.598034 7.363372 25 C 4.971696 7.898471 8.994518 4.464883 6.312538 26 C 5.203104 2.364142 3.615168 2.348881 2.871529 27 C 6.352067 3.613875 2.343239 2.639157 3.661609 28 C 7.502473 4.066980 1.343608 4.020334 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932183 30 C 6.831210 2.344210 3.602362 4.780324 4.372396 31 C 5.528756 1.356124 4.054720 3.668714 3.338864 32 H 8.279881 6.181705 6.175726 4.913410 3.114795 33 H 6.212986 2.659732 5.877808 4.676264 2.126067 34 H 4.143990 4.754263 5.716675 0.972230 3.444619 35 H 2.843827 2.358538 6.089394 3.348357 4.012910 36 H 2.442867 7.130226 10.549195 6.050937 6.849798 37 H 4.411148 8.645028 11.383974 6.626871 7.504349 38 H 6.753999 10.702881 12.724782 8.014639 9.053487 39 H 7.106638 9.646521 9.796294 5.765420 7.683519 40 H 4.914383 7.286597 7.974260 3.589179 5.780572 41 H 6.502122 4.497759 2.584041 2.246688 3.928511 42 H 8.763001 4.498326 2.586835 5.969253 5.892001 43 H 7.266505 2.557343 4.498979 5.744433 5.025216 44 H 3.697090 2.323004 6.408456 3.345427 2.051627 45 H 3.623245 3.890639 6.706697 2.570730 2.056937 46 H 4.224702 4.805283 5.410888 2.565148 5.211980 47 H 3.539146 4.577210 6.402259 3.902246 5.932044 48 H 4.648305 3.725418 4.679282 3.269543 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685966 0.000000 9 N 9.802483 12.009810 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857489 0.000000 11 C 2.201574 1.318223 5.760052 11.721249 2.082555 12 C 2.439448 3.586974 3.289154 9.912084 3.467110 13 C 3.200921 4.418590 2.955136 9.963437 4.225019 14 C 4.644595 5.818652 2.463628 10.008937 5.715817 15 C 5.692942 6.888728 3.133430 10.287290 6.727849 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457497 8.095992 2.300788 7.744513 7.710913 18 C 5.735005 7.614984 1.376318 6.843999 7.039720 19 C 8.877272 11.092804 6.465358 1.159305 9.986784 20 C 6.213900 8.285739 2.455675 5.377983 7.509302 21 C 7.218160 9.248103 3.729226 4.819467 8.471429 22 C 7.961575 10.073537 4.867496 3.501174 9.170382 23 C 7.824774 10.033358 5.070904 2.586476 9.005075 24 C 6.909085 9.155084 4.228732 3.501992 8.105961 25 C 6.045638 8.245084 2.849339 4.821080 7.314048 26 C 3.629054 4.166223 4.411392 11.314359 4.264323 27 C 4.008850 4.540350 5.169766 11.529896 4.474929 28 C 4.973185 4.961100 6.512330 12.854698 5.132503 29 C 5.561705 5.071178 7.179930 13.913675 5.583671 30 C 5.291018 4.729124 6.659035 13.743793 5.410206 31 C 4.375661 4.264048 5.336794 12.506172 4.771132 32 H 2.094341 2.144582 6.878291 10.883347 1.077380 33 H 3.224491 2.146678 6.089700 12.471006 3.140215 34 H 3.489372 5.407937 1.967713 8.146244 4.735038 35 H 5.065450 5.869304 3.314982 10.914990 6.008305 36 H 7.344567 8.953437 3.340411 7.705256 8.576573 37 H 7.610690 9.502792 4.075150 5.620154 8.844045 38 H 8.829022 10.891517 5.825491 3.482318 10.005539 39 H 7.090383 9.349007 4.862103 3.484377 8.221627 40 H 5.507858 7.693140 2.492085 5.632724 6.770208 41 H 3.959266 4.911736 4.922414 10.755432 4.542896 42 H 6.473378 5.757256 8.248442 14.921776 6.350089 43 H 6.046216 5.200217 7.413643 14.632957 6.069633 44 H 3.282812 3.900793 3.764355 10.636286 4.106706 45 H 2.614781 4.194881 2.694331 8.932790 3.811815 46 H 5.622773 7.071649 2.925256 9.532102 6.709861 47 H 6.653369 7.842080 3.442718 10.484609 7.719394 48 H 5.883872 6.795916 4.133251 11.228460 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504109 1.499575 2.477744 17 C 7.055162 4.644149 4.772853 3.903954 4.683437 18 C 6.702957 4.263322 4.239469 3.656740 4.326441 19 C 10.730687 8.837611 8.883705 8.882140 9.192047 20 C 7.543890 5.242750 5.251220 4.913002 5.438443 21 C 8.528466 6.307840 6.508920 6.130995 6.726000 22 C 9.482933 7.379760 7.568375 7.321353 7.829950 23 C 9.563776 7.549660 7.587100 7.508785 7.869211 24 C 8.700003 6.689585 6.544520 6.558752 6.808101 25 C 7.654291 5.489374 5.290295 5.200563 5.507909 26 C 3.286696 2.527579 1.516864 2.516092 3.004562 27 C 4.015954 3.635033 2.525562 3.555352 3.568937 28 C 4.597021 4.770493 3.793368 4.696419 4.573080 29 C 4.611664 5.105910 4.334036 5.072249 5.081585 30 C 3.982524 4.384335 3.832070 4.406301 4.702614 31 C 3.267449 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077258 2.824839 3.698132 4.708389 5.895273 34 H 4.697015 2.633763 1.919647 2.483459 3.013878 35 H 4.636693 2.754301 2.157624 1.089691 2.154098 36 H 7.920491 5.584609 5.822683 4.937015 5.689057 37 H 8.702503 6.485008 6.814048 6.306309 7.010536 38 H 10.308088 8.251576 8.534822 8.253750 8.806354 39 H 9.005023 7.135453 6.874211 7.026178 7.143450 40 H 7.113609 4.984539 4.556716 4.566850 4.735493 41 H 4.521907 3.892938 2.721754 3.781077 3.655999 42 H 5.435043 6.152904 5.413375 6.115618 6.037967 43 H 4.440113 5.042625 4.676277 5.094727 5.453757 44 H 2.641371 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173878 2.771179 2.157545 1.088315 47 H 6.752939 4.686625 3.498718 2.163836 1.088399 48 H 5.817123 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828745 7.189099 6.532478 10.539383 7.366117 28 C 6.072042 8.467766 7.876913 11.882612 8.742272 29 C 6.522587 8.911168 8.508717 12.903272 9.519754 30 C 5.828407 8.133708 7.910527 12.685548 9.047989 31 C 4.499301 6.780701 6.560072 11.429121 7.715331 32 H 7.056284 8.494513 7.725632 10.095565 8.029962 33 H 5.475626 7.186637 7.019935 11.443295 8.012799 34 H 2.475532 4.219778 3.209174 7.091237 3.807387 35 H 2.117475 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719390 2.721822 4.570813 2.155593 38 H 6.851586 5.051155 4.634887 2.667020 3.396711 39 H 6.157446 5.875625 4.619385 2.667692 3.397125 40 H 3.755724 4.031662 2.676577 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807059 6.924389 42 H 7.579833 9.970932 9.580762 13.925782 10.588271 43 H 6.473449 8.682425 8.600893 13.557676 9.809163 44 H 3.045361 4.662988 4.600179 9.537670 5.744830 45 H 2.630122 3.928246 3.453823 7.855841 4.313793 46 H 2.745228 4.783691 4.141563 8.473380 5.015246 47 H 2.699283 4.526999 4.395811 9.380743 5.560391 48 H 3.427759 5.713916 5.375403 10.150881 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002525 7.889279 6.678355 27 C 8.708354 9.621408 9.373719 8.144681 7.051945 28 C 10.085301 11.002959 10.737486 9.490131 8.418094 29 C 10.820790 11.835269 11.697763 10.510045 9.360670 30 C 10.278916 11.387225 11.410095 10.320383 9.088981 31 C 8.922697 10.050317 10.128458 9.088313 7.828911 32 H 8.952195 9.515739 9.234400 8.341179 7.701053 33 H 8.978916 10.029559 10.217130 9.383597 8.255790 34 H 5.152270 6.030235 5.847310 4.707372 3.523091 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910541 4.235529 5.267108 5.288053 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289036 9.090344 8.710380 7.424916 6.429676 42 H 11.895424 12.901266 12.738038 11.530913 10.401183 43 H 10.988958 12.147507 12.255272 11.215598 9.954343 44 H 6.706747 7.877201 8.208340 7.448685 6.200790 45 H 5.307366 6.353986 6.568886 5.799373 4.633446 46 H 6.364370 7.339666 7.212914 6.060897 4.841221 47 H 6.750104 7.894858 8.043425 7.082304 5.781817 48 H 7.781501 8.868928 8.852983 7.736367 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146343 5.145802 5.725041 6.274626 6.269678 33 H 3.384848 4.294083 4.722423 4.435527 3.549206 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235099 8.257747 9.529641 9.937893 9.111980 37 H 8.324836 9.154280 10.513493 11.134175 10.470003 38 H 10.034898 10.648226 12.030653 12.830834 12.334616 39 H 8.106722 8.179948 9.477244 10.591413 10.541756 40 H 5.850890 6.104224 7.452407 8.450283 8.274836 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360023 3.612573 4.717617 5.485746 5.324487 47 H 3.996334 4.612020 5.523574 5.913413 5.448341 48 H 2.664201 3.039442 3.796028 4.215354 3.950264 31 32 33 34 35 31 C 0.000000 32 H 5.728715 0.000000 33 H 2.925715 4.152312 0.000000 34 H 4.416534 5.378303 5.239268 0.000000 35 H 2.802892 7.007234 4.400772 3.492134 0.000000 36 H 7.762255 9.341195 8.022051 5.255956 5.199290 37 H 9.095786 9.397659 9.049946 5.699026 6.827649 38 H 10.983216 10.334274 10.833362 7.059778 8.936282 39 H 9.382282 8.349250 9.756939 4.968013 8.038923 40 H 7.071506 7.170690 7.728521 2.697860 5.585444 41 H 3.358204 5.068145 4.992439 3.153527 4.414106 42 H 3.376697 6.959459 5.209162 6.904070 5.946093 43 H 2.129267 6.949334 3.779342 6.532674 4.528912 44 H 2.970167 5.152674 2.544656 3.532855 2.452073 45 H 4.131225 4.678893 3.707842 2.392755 3.254889 46 H 4.353079 7.437933 6.386802 2.556860 3.053972 47 H 4.501044 8.581256 6.690954 3.842505 2.509439 48 H 3.199729 7.599708 5.770403 3.655827 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845896 10.140885 7.356133 5.430046 42 H 10.993073 12.212233 13.901590 11.573620 9.471833 43 H 9.607855 11.095341 13.061153 11.490806 9.186476 44 H 5.523344 6.715916 8.683760 7.987689 5.781712 45 H 4.825250 5.497336 7.203559 6.322957 4.276827 46 H 5.801269 6.804498 8.360317 6.285739 3.968438 47 H 5.430100 6.938910 8.819481 7.495943 5.128524 48 H 6.718455 8.073492 9.858037 7.989900 5.623936 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713562 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373223 6.437556 6.188001 4.651096 4.329901 47 H 4.721970 6.817014 6.074860 4.767973 4.905319 48 H 3.317007 5.104614 4.705765 4.427636 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769689952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371217935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000021 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2548 485. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004784 0.000001680 2 9 0.000002648 0.000003692 0.000001680 3 9 -0.000002095 -0.000001692 -0.000000899 4 8 -0.000000964 -0.000000924 -0.000000421 5 7 0.000003595 -0.000001151 0.000000328 6 7 0.000003921 -0.000003297 -0.000000484 7 7 0.000005984 -0.000002731 0.000000147 8 7 -0.000001159 0.000000793 0.000000467 9 7 -0.000003184 -0.000006757 -0.000002836 10 6 0.000005451 -0.000003598 -0.000000668 11 6 0.000005809 -0.000000567 0.000000554 12 6 0.000002690 0.000000672 0.000000613 13 6 0.000000487 0.000000669 0.000000280 14 6 -0.000000882 0.000002838 0.000000792 15 6 -0.000003334 0.000002902 0.000000335 16 6 -0.000000991 0.000002729 0.000000806 17 6 -0.000000015 0.000003214 0.000001232 18 6 -0.000000990 0.000001297 0.000000145 19 6 -0.000003294 -0.000005184 -0.000002469 20 6 -0.000001602 -0.000000319 -0.000000466 21 6 -0.000000842 -0.000000286 -0.000000356 22 6 -0.000001457 -0.000001859 -0.000000816 23 6 -0.000002399 -0.000003695 -0.000001664 24 6 -0.000003103 -0.000003752 -0.000001925 25 6 -0.000002709 -0.000002091 -0.000001157 26 6 -0.000000084 0.000001043 0.000000163 27 6 -0.000001095 -0.000000428 -0.000000094 28 6 -0.000000618 -0.000000409 -0.000000593 29 6 -0.000000037 0.000001256 0.000000503 30 6 0.000001249 0.000002539 0.000001418 31 6 0.000001672 0.000002224 0.000001019 32 1 0.000005566 -0.000005670 -0.000001053 33 1 0.000005937 0.000000689 0.000001190 34 1 -0.000001136 -0.000001018 -0.000000516 35 1 -0.000000000 0.000004053 0.000001459 36 1 -0.000000106 0.000003901 0.000001362 37 1 -0.000000064 0.000001032 0.000000371 38 1 -0.000000926 -0.000001812 -0.000000823 39 1 -0.000003883 -0.000005160 -0.000002449 40 1 -0.000003063 -0.000002266 -0.000001233 41 1 -0.000001754 -0.000001776 -0.000000896 42 1 0.000000165 0.000001258 0.000000423 43 1 0.000002285 0.000003789 0.000001679 44 1 0.000003505 0.000001890 0.000001327 45 1 0.000002631 0.000000059 0.000000408 46 1 -0.000004193 0.000001579 -0.000000047 47 1 -0.000004133 0.000004406 0.000000871 48 1 -0.000003433 0.000003130 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002406 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 0.000000090 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.37D-11 DEPred=-1.80D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.43518656D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31579 0.68421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.453055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102062 6.705073 2 9 0 -1.702571 11.028466 3.033269 3 9 0 2.318838 9.176363 -0.076736 4 8 0 1.178287 8.316405 4.488235 5 7 0 1.080204 11.285401 4.982138 6 7 0 2.363777 11.070284 5.335511 7 7 0 2.163351 13.021395 4.213838 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574656 4.013457 12.030597 10 6 0 2.969187 12.138490 4.854039 11 6 0 0.981866 12.445090 4.312204 12 6 0 0.046737 10.313280 5.239720 13 6 0 0.063704 9.133616 4.237821 14 6 0 -1.257052 8.317690 4.394703 15 6 0 -1.259683 7.087760 3.486264 16 6 0 -1.426512 7.894093 5.823189 17 6 0 -2.170217 7.374775 8.071373 18 6 0 -0.876676 7.028125 7.795302 19 6 0 2.819457 4.524349 11.314599 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207134 6.275970 10.079605 22 6 0 0.688121 5.664692 10.935350 23 6 0 1.889298 5.153222 10.433611 24 6 0 2.179046 5.260867 9.070837 25 6 0 1.273953 5.871873 8.223255 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220317 9.175155 1.993052 28 6 0 1.315270 9.632004 0.691719 29 6 0 0.419272 10.535671 0.152275 30 6 0 -0.609693 11.000301 0.959591 31 6 0 -0.701806 10.541714 2.258276 32 1 0 4.029092 12.288381 4.976027 33 1 0 0.044316 12.819362 3.936167 34 1 0 0.998556 7.859072 5.327148 35 1 0 -2.084889 8.972552 4.124021 36 1 0 -2.727209 7.231671 8.980913 37 1 0 -1.123447 6.682007 10.483725 38 1 0 0.467959 5.586138 11.989918 39 1 0 3.106847 4.864841 8.684380 40 1 0 1.491708 5.950097 7.168671 41 1 0 1.938780 8.470467 2.379793 42 1 0 0.529071 10.867674 -0.869147 43 1 0 -1.335776 11.712370 0.596522 44 1 0 -0.907786 10.831034 5.207133 45 1 0 0.197762 9.919861 6.242131 46 1 0 -0.407916 6.452240 3.720862 47 1 0 -2.174120 6.514478 3.626850 48 1 0 -1.195174 7.385554 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846109 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381507 3.407043 5.619116 3.011395 0.000000 6 N 6.197994 4.673035 5.734228 3.115623 1.348595 7 N 7.487625 4.506757 5.763460 4.814829 2.185673 8 N 2.551168 5.225252 7.393331 2.797033 4.522061 9 N 9.328763 12.570258 13.221959 9.008062 10.429968 10 C 7.361431 5.135433 5.788755 4.236681 2.076638 11 C 6.298621 3.293736 5.633371 4.137101 1.342893 12 C 3.966380 2.905168 5.892345 2.415087 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753259 3.991306 5.464710 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993799 5.949924 18 C 2.538531 6.273897 8.763288 4.101125 5.465132 19 C 8.172122 11.460048 12.314803 7.979497 9.425332 20 C 3.975685 7.546537 9.492248 4.775286 6.240490 21 C 4.688788 8.629797 10.860206 6.111153 7.261942 22 C 6.060153 9.845220 11.672922 6.988357 8.196757 23 C 6.749431 10.108664 11.262218 6.771910 8.244805 24 C 6.283862 9.207843 9.951318 5.598042 7.363418 25 C 4.971695 7.898487 8.994514 4.464892 6.312579 26 C 5.203096 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343608 4.020335 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831202 2.344210 3.602362 4.780324 4.372405 31 C 5.528747 1.356124 4.054720 3.668715 3.338871 32 H 8.279843 6.181719 6.175762 4.913412 3.114795 33 H 6.212964 2.659726 5.877778 4.676247 2.126066 34 H 4.143980 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130217 10.549190 6.050926 6.849768 37 H 4.411151 8.645021 11.383957 6.626850 7.504317 38 H 6.754001 10.702883 12.724763 8.014623 9.053475 39 H 7.106636 9.646545 9.796291 5.765437 7.683584 40 H 4.914379 7.286618 7.974262 3.589204 5.780634 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498979 5.744434 5.025225 44 H 3.697060 2.323004 6.408456 3.345426 2.051628 45 H 3.623208 3.890638 6.706700 2.570729 2.056936 46 H 4.224715 4.805285 5.410895 2.565154 5.211983 47 H 3.539178 4.577203 6.402254 3.902250 5.932043 48 H 4.648324 3.725417 4.679274 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685976 0.000000 9 N 9.802510 12.009848 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857520 0.000000 11 C 2.201574 1.318223 5.760064 11.721288 2.082555 12 C 2.439447 3.586973 3.289167 9.912113 3.467110 13 C 3.200928 4.418588 2.955140 9.963443 4.225023 14 C 4.644599 5.818652 2.463627 10.008932 5.715820 15 C 5.692949 6.888727 3.133418 10.287264 6.727854 16 C 4.969135 6.462689 1.301350 8.865830 6.186786 17 C 6.457462 8.095968 2.300788 7.744513 7.710881 18 C 5.734993 7.614980 1.376318 6.843998 7.039710 19 C 8.877297 11.092839 6.465356 1.159306 9.986811 20 C 6.213900 8.285747 2.455674 5.377983 7.509303 21 C 7.218133 9.248090 3.729224 4.819468 8.471404 22 C 7.961560 10.073535 4.867494 3.501175 9.170369 23 C 7.824792 10.033385 5.070903 2.586476 9.005096 24 C 6.909132 9.155134 4.228731 3.501991 8.106010 25 C 6.045680 8.245127 2.849338 4.821079 7.314090 26 C 3.629071 4.166224 4.411394 11.314361 4.264336 27 C 4.008871 4.540349 5.169764 11.529889 4.474946 28 C 4.973210 4.961103 6.512328 12.854690 5.132525 29 C 5.561731 5.071187 7.179929 13.913672 5.583697 30 C 5.291040 4.729135 6.659036 13.743797 5.410229 31 C 4.375679 4.264056 5.336796 12.506180 4.771150 32 H 2.094341 2.144582 6.878297 10.883375 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489380 5.407937 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314984 10.914990 6.008309 36 H 7.344524 8.953406 3.340411 7.705257 8.576531 37 H 7.610638 9.502756 4.075148 5.620155 8.843994 38 H 8.828992 10.891502 5.825490 3.482319 10.005510 39 H 7.090457 9.349080 4.862102 3.484375 8.221704 40 H 5.507929 7.693205 2.492085 5.632723 6.770278 41 H 3.959285 4.911731 4.922410 10.755419 4.542909 42 H 6.473405 5.757267 8.248441 14.921772 6.350117 43 H 6.046237 5.200232 7.413645 14.632965 6.069656 44 H 3.282811 3.900795 3.764371 10.636320 4.106706 45 H 2.614775 4.194881 2.694348 8.932825 3.811812 46 H 5.622784 7.071651 2.925235 9.532064 6.709870 47 H 6.653375 7.842078 3.442709 10.484583 7.719398 48 H 5.883878 6.795911 4.133238 11.228428 6.764154 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055145 4.644131 4.772845 3.903955 4.683446 18 C 6.702958 4.263323 4.239467 3.656739 4.326436 19 C 10.730723 8.837638 8.883711 8.882136 9.192023 20 C 7.543902 5.242761 5.251222 4.913000 5.438431 21 C 8.528462 6.307837 6.508913 6.130992 6.725995 22 C 9.482940 7.379765 7.568371 7.321350 7.829939 23 C 9.563806 7.549684 7.587105 7.508781 7.869190 24 C 8.700051 6.689624 6.544533 6.558748 6.808072 25 C 7.654333 5.489410 5.290308 5.200560 5.507882 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015944 3.635034 2.525562 3.555352 3.568936 28 C 4.597013 4.770496 3.793368 4.696419 4.573078 29 C 4.611660 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565514 33 H 1.077257 2.824837 3.698120 4.708382 5.895260 34 H 4.697015 2.633768 1.919648 2.483456 3.013872 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920468 5.584587 5.822672 4.937015 5.689069 37 H 8.702479 6.484987 6.814033 6.306307 7.010539 38 H 10.308084 8.251573 8.534814 8.253747 8.806347 39 H 9.005089 7.135505 6.874231 7.026174 7.143414 40 H 7.113668 4.984591 4.556740 4.566846 4.735457 41 H 4.521894 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037963 43 H 4.440117 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366112 28 C 6.072041 8.467762 7.876909 11.882605 8.742266 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133703 7.910525 12.685552 9.047989 31 C 4.499300 6.780695 6.560071 11.429128 7.715333 32 H 7.056278 8.494476 7.725617 10.095588 8.029958 33 H 5.475624 7.186627 7.019941 11.443335 8.012817 34 H 2.475528 4.219767 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271752 9.807048 6.924381 42 H 7.579831 9.970927 9.580758 13.925778 10.588268 43 H 6.473447 8.682420 8.600892 13.557683 9.809165 44 H 3.045361 4.662974 4.600184 9.537702 5.744846 45 H 2.630117 3.928220 3.453823 7.855875 4.313808 46 H 2.745225 4.783694 4.141551 8.473343 5.015224 47 H 2.699288 4.527020 4.395814 9.380720 5.560383 48 H 3.427760 5.713925 5.375398 10.150853 6.475450 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015872 9.054907 9.002527 7.889287 6.678364 27 C 8.708342 9.621396 9.373714 8.144682 7.051948 28 C 10.085290 11.002947 10.737479 9.490130 8.418095 29 C 10.820782 11.835262 11.697760 10.510048 9.360673 30 C 10.278911 11.387222 11.410099 10.320392 9.088988 31 C 8.922693 10.050316 10.128463 9.088324 7.828921 32 H 8.952162 9.515717 9.234416 8.341228 7.701094 33 H 8.978922 10.029574 10.217164 9.383643 8.255830 34 H 5.152257 6.030224 5.847308 4.707381 3.523100 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910545 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090328 8.710370 7.424912 6.429675 42 H 11.895415 12.901258 12.738034 11.530914 10.401184 43 H 10.988955 12.147507 12.255278 11.215608 9.954352 44 H 6.706750 7.877213 8.208368 7.448724 6.200827 45 H 5.307362 6.353993 6.568915 5.799421 4.633491 46 H 6.364354 7.339644 7.212880 6.060856 4.841183 47 H 6.750108 7.894854 8.043406 7.082272 5.781789 48 H 7.781493 8.868914 8.852958 7.736334 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146361 5.145827 5.725073 6.274661 6.269708 33 H 3.384826 4.294056 4.722395 4.435501 3.549185 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324822 9.154264 10.513477 11.134162 10.469993 38 H 10.034889 10.648212 12.030639 12.830824 12.334611 39 H 8.106737 8.179955 9.477247 10.591420 10.541770 40 H 5.850907 6.104235 7.452414 8.450291 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039435 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728736 0.000000 33 H 2.925696 4.152312 0.000000 34 H 4.416534 5.378309 5.239263 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762247 9.341147 8.022039 5.255945 5.199292 37 H 9.095776 9.397597 9.049935 5.699006 6.827650 38 H 10.983212 10.334234 10.833370 7.059764 8.936284 39 H 9.382299 8.349333 9.756999 4.968029 8.038923 40 H 7.071522 7.170763 7.728572 2.697887 5.585443 41 H 3.358203 5.068165 4.992412 3.153526 4.414106 42 H 3.376697 6.959498 5.209137 6.904069 5.946091 43 H 2.129267 6.949364 3.779327 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532860 2.452072 45 H 4.131225 4.678888 3.707846 2.392763 3.254886 46 H 4.353082 7.437945 6.386792 2.556853 3.053973 47 H 4.501037 8.581263 6.690941 3.842502 2.509436 48 H 3.199725 7.599716 5.770384 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845877 10.140866 7.356135 5.430054 42 H 10.993068 12.212220 13.901579 11.573625 9.471840 43 H 9.607848 11.095333 13.061150 11.490822 9.186490 44 H 5.523326 6.715903 8.683765 7.987739 5.781760 45 H 4.825220 5.497310 7.203556 6.323020 4.276891 46 H 5.801273 6.804491 8.360298 6.285691 3.968389 47 H 5.430125 6.938927 8.819484 7.495900 5.128481 48 H 6.718467 8.073493 9.858026 7.989860 5.623899 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243963 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437560 6.188004 4.651098 4.329901 47 H 4.721969 6.817005 6.074849 4.767971 4.905319 48 H 3.316999 5.104607 4.705760 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769336935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370864898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3517 3316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2728 373. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000004724 0.000001698 2 9 0.000002528 0.000003782 0.000001765 3 9 -0.000002089 -0.000001702 -0.000000920 4 8 -0.000000853 -0.000001058 -0.000000517 5 7 0.000004086 -0.000001074 0.000000310 6 7 0.000003883 -0.000003130 -0.000000544 7 7 0.000006339 -0.000002548 0.000000137 8 7 -0.000001277 0.000001026 0.000000167 9 7 -0.000003381 -0.000006643 -0.000002921 10 6 0.000005248 -0.000003938 -0.000000580 11 6 0.000005468 -0.000000703 0.000000599 12 6 0.000002696 0.000000533 0.000000610 13 6 0.000000259 0.000000643 0.000000311 14 6 -0.000000910 0.000002759 0.000000833 15 6 -0.000003331 0.000002977 0.000000537 16 6 -0.000000728 0.000002612 0.000000877 17 6 -0.000000390 0.000003251 0.000001113 18 6 -0.000000978 0.000001319 0.000000201 19 6 -0.000002974 -0.000005323 -0.000002356 20 6 -0.000001511 -0.000000412 -0.000000332 21 6 -0.000000960 -0.000000294 -0.000000285 22 6 -0.000001447 -0.000001897 -0.000000900 23 6 -0.000002432 -0.000003663 -0.000001732 24 6 -0.000003066 -0.000003747 -0.000001833 25 6 -0.000002585 -0.000002140 -0.000001171 26 6 0.000000337 0.000000821 0.000000358 27 6 -0.000000882 -0.000000530 -0.000000371 28 6 -0.000000886 -0.000000388 -0.000000234 29 6 0.000000203 0.000001177 0.000000440 30 6 0.000001345 0.000002616 0.000001086 31 6 0.000001291 0.000002455 0.000001085 32 1 0.000005577 -0.000005633 -0.000001122 33 1 0.000005794 0.000000849 0.000001217 34 1 -0.000001123 -0.000000995 -0.000000533 35 1 -0.000000048 0.000004100 0.000001443 36 1 -0.000000064 0.000003885 0.000001381 37 1 -0.000000072 0.000001005 0.000000352 38 1 -0.000000951 -0.000001837 -0.000000780 39 1 -0.000003902 -0.000005093 -0.000002431 40 1 -0.000003051 -0.000002214 -0.000001269 41 1 -0.000001812 -0.000001719 -0.000000910 42 1 0.000000137 0.000001268 0.000000465 43 1 0.000002267 0.000003802 0.000001720 44 1 0.000003407 0.000002007 0.000001258 45 1 0.000002602 0.000000006 0.000000430 46 1 -0.000004177 0.000001581 -0.000000099 47 1 -0.000004140 0.000004356 0.000000895 48 1 -0.000003442 0.000003127 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 1.46D-11 DEPred=-4.45D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.72217806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73494 0.26506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93204 0.00000 -0.00000 0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 0.00000 -0.00000 0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 0.00000 -0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 -0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 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A73 2.07452 -0.00000 -0.00000 0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A75 2.06285 0.00000 -0.00000 0.00000 -0.00000 2.06285 A76 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 -0.00000 0.00000 0.00000 2.08350 A81 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A82 2.05744 0.00000 0.00000 -0.00000 0.00000 2.05745 A83 2.15149 -0.00000 -0.00000 0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D3 0.00537 0.00000 0.00000 -0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 -0.00000 0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 -0.00000 0.00000 -0.00000 1.23637 D6 -0.85902 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.828983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902069 8.102053 6.705070 2 9 0 -1.702568 11.028470 3.033274 3 9 0 2.318833 9.176362 -0.076739 4 8 0 1.178286 8.316400 4.488231 5 7 0 1.080209 11.285397 4.982137 6 7 0 2.363784 11.070275 5.335503 7 7 0 2.163355 13.021392 4.213838 8 7 0 -0.479514 7.325990 6.511639 9 7 0 3.574657 4.013470 12.030604 10 6 0 2.969193 12.138482 4.854031 11 6 0 0.981869 12.445089 4.312209 12 6 0 0.046742 10.313276 5.239721 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259688 7.087762 3.486263 16 6 0 -1.426513 7.894092 5.823188 17 6 0 -2.170221 7.374766 8.071369 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819458 4.524359 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207141 6.275961 10.079603 22 6 0 0.688115 5.664686 10.935350 23 6 0 1.889299 5.153229 10.433614 24 6 0 2.179052 5.260882 9.070842 25 6 0 1.273959 5.871885 8.223258 26 6 0 0.190970 9.630619 2.810351 27 6 0 1.220315 9.175153 1.993050 28 6 0 1.315266 9.632004 0.691717 29 6 0 0.419270 10.535674 0.152276 30 6 0 -0.609692 11.000306 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029099 12.288371 4.976014 33 1 0 0.044318 12.819364 3.936177 34 1 0 0.998556 7.859069 5.327146 35 1 0 -2.084889 8.972554 4.124023 36 1 0 -2.727214 7.231659 8.980908 37 1 0 -1.123459 6.681988 10.483721 38 1 0 0.467948 5.586125 11.989917 39 1 0 3.106859 4.864866 8.684388 40 1 0 1.491719 5.950116 7.168677 41 1 0 1.938777 8.470463 2.379789 42 1 0 0.529069 10.867679 -0.869145 43 1 0 -1.335774 11.712377 0.596528 44 1 0 -0.907781 10.831032 5.207137 45 1 0 0.197769 9.919856 6.242131 46 1 0 -0.407922 6.452240 3.720858 47 1 0 -2.174126 6.514481 3.626849 48 1 0 -1.195180 7.385557 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381515 3.407041 5.619115 3.011396 0.000000 6 N 6.198004 4.673031 5.734221 3.115622 1.348595 7 N 7.487633 4.506754 5.763461 4.814832 2.185673 8 N 2.551168 5.225251 7.393332 2.797033 4.522058 9 N 9.328763 12.570254 13.221964 9.008062 10.429961 10 C 7.361441 5.135429 5.788749 4.236682 2.076638 11 C 6.298628 3.293734 5.633374 4.137105 1.342893 12 C 3.966388 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753255 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205253 7.104997 2.957267 4.300229 17 C 1.712111 6.241046 9.475707 4.993801 5.949931 18 C 2.538531 6.273896 8.763289 4.101127 5.465133 19 C 8.172122 11.460044 12.314807 7.979498 9.425325 20 C 3.975685 7.546535 9.492251 4.775287 6.240489 21 C 4.688787 8.629797 10.860210 6.111157 7.261947 22 C 6.060153 9.845219 11.672927 6.988361 8.196760 23 C 6.749431 10.108660 11.262222 6.771911 8.244799 24 C 6.283862 9.207838 9.951320 5.598039 7.363405 25 C 4.971695 7.898482 8.994515 4.464889 6.312568 26 C 5.203098 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603983 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831204 2.344210 3.602363 4.780324 4.372402 31 C 5.528749 1.356124 4.054720 3.668715 3.338868 32 H 8.279854 6.181714 6.175753 4.913412 3.114795 33 H 6.212969 2.659726 5.877787 4.676252 2.126066 34 H 4.143982 4.754264 5.716675 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050929 6.849776 37 H 4.411150 8.645024 11.383962 6.626857 7.504329 38 H 6.754000 10.702883 12.724770 8.014628 9.053481 39 H 7.106637 9.646538 9.796292 5.765432 7.683566 40 H 4.914380 7.286611 7.974261 3.589196 5.780615 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266499 2.557342 4.498979 5.744434 5.025222 44 H 3.697068 2.323004 6.408457 3.345426 2.051628 45 H 3.623219 3.890638 6.706699 2.570729 2.056936 46 H 4.224710 4.805285 5.410894 2.565153 5.211983 47 H 3.539170 4.577204 6.402254 3.902250 5.932043 48 H 4.648320 3.725418 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802505 12.009840 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857514 0.000000 11 C 2.201574 1.318223 5.760061 11.721279 2.082555 12 C 2.439447 3.586973 3.289164 9.912106 3.467110 13 C 3.200926 4.418589 2.955139 9.963441 4.225022 14 C 4.644598 5.818652 2.463627 10.008933 5.715819 15 C 5.692948 6.888727 3.133421 10.287271 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186788 17 C 6.457472 8.095975 2.300788 7.744513 7.710891 18 C 5.734998 7.614982 1.376318 6.843998 7.039714 19 C 8.877292 11.092832 6.465356 1.159306 9.986807 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218144 9.248097 3.729225 4.819468 8.471414 22 C 7.961567 10.073538 4.867495 3.501175 9.170376 23 C 7.824789 10.033380 5.070903 2.586476 9.005093 24 C 6.909120 9.155121 4.228731 3.501991 8.105998 25 C 6.045669 8.245115 2.849338 4.821079 7.314079 26 C 3.629066 4.166224 4.411393 11.314361 4.264332 27 C 4.008865 4.540350 5.169765 11.529891 4.474942 28 C 4.973204 4.961103 6.512329 12.854693 5.132520 29 C 5.561723 5.071185 7.179929 13.913673 5.583690 30 C 5.291033 4.729132 6.659035 13.743796 5.410222 31 C 4.375673 4.264053 5.336795 12.506178 4.771144 32 H 2.094341 2.144582 6.878296 10.883370 1.077380 33 H 3.224491 2.146679 6.089709 12.471039 3.140214 34 H 3.489379 5.407938 1.967711 8.146244 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344537 8.953415 3.340411 7.705256 8.576543 37 H 7.610656 9.502769 4.075149 5.620155 8.844012 38 H 8.829004 10.891510 5.825490 3.482319 10.005522 39 H 7.090437 9.349060 4.862102 3.484375 8.221683 40 H 5.507909 7.693186 2.492085 5.632723 6.770258 41 H 3.959280 4.911734 4.922411 10.755423 4.542906 42 H 6.473398 5.757265 8.248441 14.921774 6.350110 43 H 6.046231 5.200227 7.413644 14.632963 6.069649 44 H 3.282811 3.900794 3.764366 10.636311 4.106706 45 H 2.614777 4.194881 2.694344 8.932816 3.811812 46 H 5.622783 7.071652 2.925240 9.532073 6.709869 47 H 6.653373 7.842078 3.442713 10.484592 7.719397 48 H 5.883875 6.795911 4.133241 11.228436 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504108 1.499575 2.477745 17 C 7.055149 4.644136 4.772847 3.903954 4.683444 18 C 6.702958 4.263323 4.239467 3.656739 4.326438 19 C 10.730715 8.837631 8.883710 8.882137 9.192029 20 C 7.543900 5.242758 5.251221 4.913001 5.438434 21 C 8.528465 6.307839 6.508915 6.130993 6.725996 22 C 9.482940 7.379765 7.568372 7.321351 7.829941 23 C 9.563800 7.549678 7.587104 7.508782 7.869195 24 C 8.700038 6.689613 6.544529 6.558749 6.808080 25 C 7.654321 5.489400 5.290304 5.200560 5.507890 26 C 3.286691 2.527580 1.516864 2.516092 3.004561 27 C 4.015947 3.635034 2.525562 3.555352 3.568936 28 C 4.597016 4.770495 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698123 4.708383 5.895262 34 H 4.697015 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920474 5.584593 5.822675 4.937015 5.689065 37 H 8.702488 6.484995 6.814038 6.306308 7.010537 38 H 10.308089 8.251576 8.534817 8.253748 8.806348 39 H 9.005071 7.135490 6.874225 7.026175 7.143424 40 H 7.113651 4.984576 4.556732 4.566847 4.735467 41 H 4.521899 3.892939 2.721754 3.781077 3.655998 42 H 5.435042 6.152906 5.413376 6.115617 6.037964 43 H 4.440115 5.042626 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261830 6.736605 27 C 4.828744 7.189095 6.532475 10.539380 7.366114 28 C 6.072041 8.467763 7.876910 11.882608 8.742268 29 C 6.522585 8.911164 8.508715 12.903270 9.519752 30 C 5.828406 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560071 11.429126 7.715332 32 H 7.056280 8.494487 7.725622 10.095585 8.029961 33 H 5.475624 7.186629 7.019939 11.443325 8.012812 34 H 2.475529 4.219770 3.209168 7.091237 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676575 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807052 6.924383 42 H 7.579832 9.970928 9.580759 13.925780 10.588269 43 H 6.473447 8.682421 8.600892 13.557682 9.809164 44 H 3.045360 4.662977 4.600182 9.537693 5.744841 45 H 2.630119 3.928228 3.453823 7.855866 4.313804 46 H 2.745225 4.783692 4.141553 8.473352 5.015229 47 H 2.699288 4.527015 4.395815 9.380728 5.560387 48 H 3.427760 5.713923 5.375399 10.150860 6.475453 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002526 7.889285 6.678361 27 C 8.708346 9.621400 9.373716 8.144682 7.051947 28 C 10.085294 11.002951 10.737481 9.490130 8.418094 29 C 10.820784 11.835264 11.697762 10.510047 9.360672 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952175 9.515727 9.234414 8.341216 7.701084 33 H 8.978922 10.029572 10.217156 9.383630 8.255819 34 H 5.152261 6.030227 5.847309 4.707378 3.523097 35 H 6.801948 8.063853 8.378088 7.511906 6.140011 36 H 2.910543 4.235531 5.267108 5.288052 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289025 9.090333 8.710373 7.424913 6.429675 42 H 11.895418 12.901261 12.738035 11.530914 10.401184 43 H 10.988956 12.147507 12.255276 11.215605 9.954349 44 H 6.706750 7.877210 8.208360 7.448713 6.200815 45 H 5.307365 6.353992 6.568908 5.799408 4.633478 46 H 6.364357 7.339648 7.212888 6.060867 4.841193 47 H 6.750108 7.894856 8.043413 7.082283 5.781799 48 H 7.781494 8.868917 8.852964 7.736343 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146356 5.145821 5.725065 6.274652 6.269699 33 H 3.384832 4.294064 4.722403 4.435509 3.549190 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257743 9.529637 9.937888 9.111974 37 H 8.324827 9.154269 10.513482 11.134167 10.469996 38 H 10.034892 10.648217 12.030644 12.830828 12.334613 39 H 8.106732 8.179953 9.477246 10.591418 10.541765 40 H 5.850901 6.104231 7.452412 8.450288 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717623 5.485751 5.324490 47 H 3.996330 4.612017 5.523568 5.913405 5.448332 48 H 2.664195 3.039435 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728730 0.000000 33 H 2.925700 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762249 9.341161 8.022042 5.255948 5.199292 37 H 9.095779 9.397618 9.049940 5.699012 6.827650 38 H 10.983214 10.334250 10.833371 7.059769 8.936284 39 H 9.382294 8.349311 9.756982 4.968024 8.038923 40 H 7.071517 7.170742 7.728557 2.697878 5.585443 41 H 3.358203 5.068161 4.992420 3.153527 4.414106 42 H 3.376697 6.959487 5.209144 6.904069 5.946091 43 H 2.129267 6.949355 3.779330 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678889 3.707845 2.392760 3.254887 46 H 4.353083 7.437943 6.386796 2.556855 3.053972 47 H 4.501037 8.581261 6.690943 3.842503 2.509436 48 H 3.199726 7.599713 5.770388 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845883 10.140872 7.356135 5.430051 42 H 10.993069 12.212225 13.901583 11.573624 9.471837 43 H 9.607850 11.095336 13.061152 11.490817 9.186485 44 H 5.523330 6.715908 8.683765 7.987724 5.781745 45 H 4.825229 5.497320 7.203559 6.323001 4.276871 46 H 5.801271 6.804491 8.360301 6.285704 3.968403 47 H 5.430119 6.938923 8.819484 7.495914 5.128496 48 H 6.718464 8.073492 9.858028 7.989870 5.623909 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437560 6.188004 4.651098 4.329901 47 H 4.721969 6.817005 6.074850 4.767971 4.905320 48 H 3.316999 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769403023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370930988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000002 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2836 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3568. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000004792 0.000001691 2 9 0.000002529 0.000003776 0.000001753 3 9 -0.000002110 -0.000001681 -0.000000904 4 8 -0.000000851 -0.000001039 -0.000000504 5 7 0.000004030 -0.000001101 0.000000317 6 7 0.000003910 -0.000003124 -0.000000473 7 7 0.000006344 -0.000002641 0.000000163 8 7 -0.000001410 0.000000993 0.000000271 9 7 -0.000003349 -0.000006681 -0.000002904 10 6 0.000005208 -0.000003841 -0.000000626 11 6 0.000005554 -0.000000653 0.000000540 12 6 0.000002717 0.000000532 0.000000617 13 6 0.000000241 0.000000606 0.000000296 14 6 -0.000000930 0.000002772 0.000000782 15 6 -0.000003322 0.000002981 0.000000535 16 6 -0.000000549 0.000002530 0.000000952 17 6 -0.000000384 0.000003257 0.000001191 18 6 -0.000000809 0.000001342 -0.000000063 19 6 -0.000003077 -0.000005245 -0.000002427 20 6 -0.000001517 -0.000000425 -0.000000287 21 6 -0.000000976 -0.000000249 -0.000000326 22 6 -0.000001428 -0.000001884 -0.000000893 23 6 -0.000002333 -0.000003723 -0.000001715 24 6 -0.000003104 -0.000003763 -0.000001826 25 6 -0.000002607 -0.000002150 -0.000001166 26 6 0.000000412 0.000000778 0.000000327 27 6 -0.000000889 -0.000000509 -0.000000378 28 6 -0.000000826 -0.000000451 -0.000000187 29 6 0.000000212 0.000001177 0.000000415 30 6 0.000001310 0.000002641 0.000001062 31 6 0.000001238 0.000002470 0.000001146 32 1 0.000005565 -0.000005641 -0.000001103 33 1 0.000005781 0.000000835 0.000001199 34 1 -0.000001129 -0.000001007 -0.000000530 35 1 -0.000000055 0.000004109 0.000001439 36 1 -0.000000085 0.000003891 0.000001408 37 1 -0.000000051 0.000001027 0.000000361 38 1 -0.000000948 -0.000001815 -0.000000759 39 1 -0.000003927 -0.000005114 -0.000002434 40 1 -0.000003068 -0.000002235 -0.000001247 41 1 -0.000001825 -0.000001695 -0.000000913 42 1 0.000000137 0.000001273 0.000000445 43 1 0.000002257 0.000003799 0.000001715 44 1 0.000003390 0.000002014 0.000001254 45 1 0.000002603 0.000000003 0.000000436 46 1 -0.000004180 0.000001583 -0.000000097 47 1 -0.000004142 0.000004358 0.000000896 48 1 -0.000003440 0.000003127 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006681 RMS 0.000002403 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 0.000000042 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 5.05D-11 DEPred=-4.83D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.64542972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.423243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902051 8.102096 6.705087 2 9 0 -1.702582 11.028453 3.033252 3 9 0 2.318858 9.176364 -0.076722 4 8 0 1.178292 8.316424 4.488249 5 7 0 1.080185 11.285417 4.982140 6 7 0 2.363753 11.070315 5.335541 7 7 0 2.163333 13.021409 4.213837 8 7 0 -0.479513 7.325985 6.511638 9 7 0 3.574648 4.013410 12.030573 10 6 0 2.969164 12.138519 4.854066 11 6 0 0.981851 12.445096 4.312188 12 6 0 0.046721 10.313292 5.239717 13 6 0 0.063703 9.133624 4.237824 14 6 0 -1.257048 8.317689 4.394704 15 6 0 -1.259666 7.087754 3.486271 16 6 0 -1.426509 7.894098 5.823192 17 6 0 -2.170202 7.374808 8.071386 18 6 0 -0.876669 7.028136 7.795305 19 6 0 2.819451 4.524312 11.314581 20 6 0 0.069482 6.386037 8.712873 21 6 0 -0.207111 6.275999 10.079610 22 6 0 0.688141 5.664708 10.935350 23 6 0 1.889296 5.153198 10.433599 24 6 0 2.179024 5.260814 9.070818 25 6 0 1.273935 5.871833 8.223242 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220327 9.175159 1.993060 28 6 0 1.315282 9.632000 0.691725 29 6 0 0.419279 10.535656 0.152271 30 6 0 -0.609694 11.000283 0.959579 31 6 0 -0.701809 10.541703 2.258267 32 1 0 4.029065 12.288421 4.976074 33 1 0 0.044305 12.819353 3.936125 34 1 0 0.998556 7.859086 5.327159 35 1 0 -2.084888 8.972543 4.124015 36 1 0 -2.727190 7.231717 8.980931 37 1 0 -1.123406 6.682068 10.483739 38 1 0 0.467994 5.586177 11.989923 39 1 0 3.106808 4.864757 8.684353 40 1 0 1.491674 5.950035 7.168654 41 1 0 1.938794 8.470479 2.379810 42 1 0 0.529080 10.867653 -0.869153 43 1 0 -1.335781 11.712343 0.596502 44 1 0 -0.907805 10.831040 5.207120 45 1 0 0.197740 9.919879 6.242131 46 1 0 -0.407898 6.452238 3.720880 47 1 0 -2.174102 6.514470 3.626851 48 1 0 -1.195147 7.385544 2.441271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846097 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648602 4.215632 4.783236 0.000000 5 N 5.381476 3.407050 5.619120 3.011390 0.000000 6 N 6.197957 4.673047 5.734253 3.115628 1.348595 7 N 7.487595 4.506768 5.763459 4.814820 2.185673 8 N 2.551169 5.225259 7.393326 2.797032 4.522071 9 N 9.328762 12.570274 13.221940 9.008058 10.429997 10 C 7.361396 5.135447 5.788777 4.236680 2.076638 11 C 6.298595 3.293742 5.633358 4.137090 1.342893 12 C 3.966352 2.905169 5.892346 2.415086 1.442020 13 C 3.993386 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065990 5.789480 2.437136 3.822977 15 C 3.753278 3.991304 5.464708 2.908131 5.033180 16 C 1.731539 4.205253 7.104995 2.957265 4.300224 17 C 1.712111 6.241040 9.475702 4.993788 5.949901 18 C 2.538531 6.273899 8.763281 4.101118 5.465128 19 C 8.172121 11.460063 12.314787 7.979494 9.425359 20 C 3.975685 7.546544 9.492239 4.775280 6.240498 21 C 4.688789 8.629798 10.860190 6.111137 7.261928 22 C 6.060154 9.845225 11.672904 6.988344 8.196753 23 C 6.749430 10.108676 11.262204 6.771906 8.244827 24 C 6.283860 9.207862 9.951310 5.598049 7.363462 25 C 4.971693 7.898505 8.994509 4.464901 6.312620 26 C 5.203089 2.364143 3.615168 2.348882 2.871536 27 C 6.352059 3.613875 2.343239 2.639159 3.661615 28 C 7.502468 4.066981 1.343607 4.020337 4.603990 29 C 7.739046 3.611813 2.347022 4.929686 4.932198 30 C 6.831197 2.344210 3.602363 4.780325 4.372413 31 C 5.528739 1.356124 4.054720 3.668715 3.338878 32 H 8.279805 6.181736 6.175796 4.913414 3.114795 33 H 6.212944 2.659722 5.877746 4.676231 2.126066 34 H 4.143968 4.754265 5.716673 0.972231 3.444626 35 H 2.843829 2.358535 6.089393 3.348358 4.012911 36 H 2.442868 7.130211 10.549186 6.050914 6.849738 37 H 4.411153 8.645013 11.383937 6.626826 7.504280 38 H 6.754002 10.702883 12.724742 8.014604 9.053459 39 H 7.106634 9.646570 9.796288 5.765455 7.683649 40 H 4.914375 7.286641 7.974265 3.589230 5.780697 41 H 6.502116 4.497759 2.584041 2.246690 3.928512 42 H 8.762994 4.498326 2.586835 5.969255 5.892018 43 H 7.266491 2.557342 4.498979 5.744434 5.025235 44 H 3.697033 2.323003 6.408455 3.345425 2.051629 45 H 3.623171 3.890638 6.706702 2.570729 2.056935 46 H 4.224727 4.805286 5.410900 2.565160 5.211985 47 H 3.539210 4.577197 6.402251 3.902254 5.932043 48 H 4.648343 3.725415 4.679268 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846378 6.685984 0.000000 9 N 9.802532 12.009881 7.607104 0.000000 10 C 1.318864 1.356005 6.148285 10.857545 0.000000 11 C 2.201574 1.318223 5.760075 11.721323 2.082555 12 C 2.439447 3.586973 3.289181 9.912140 3.467110 13 C 3.200935 4.418586 2.955144 9.963447 4.225027 14 C 4.644602 5.818652 2.463625 10.008927 5.715823 15 C 5.692956 6.888725 3.133406 10.287239 6.727859 16 C 4.969129 6.462686 1.301350 8.865828 6.186780 17 C 6.457427 8.095945 2.300788 7.744512 7.710848 18 C 5.734979 7.614976 1.376317 6.843997 7.039697 19 C 8.877316 11.092868 6.465354 1.159306 9.986833 20 C 6.213896 8.285753 2.455674 5.377982 7.509301 21 C 7.218102 9.248073 3.729223 4.819468 8.471374 22 C 7.961540 10.073528 4.867493 3.501175 9.170349 23 C 7.824805 10.033408 5.070901 2.586476 9.005111 24 C 6.909176 9.155182 4.228730 3.501990 8.106057 25 C 6.045720 8.245168 2.849338 4.821078 7.314131 26 C 3.629088 4.166226 4.411395 11.314362 4.264350 27 C 4.008892 4.540347 5.169762 11.529881 4.474962 28 C 4.973235 4.961105 6.512325 12.854680 5.132548 29 C 5.561756 5.071195 7.179928 13.913667 5.583723 30 C 5.291062 4.729147 6.659037 13.743800 5.410253 31 C 4.375697 4.264064 5.336799 12.506186 4.771167 32 H 2.094341 2.144582 6.878300 10.883394 1.077380 33 H 3.224491 2.146679 6.089725 12.471089 3.140215 34 H 3.489388 5.407936 1.967708 8.146241 4.735046 35 H 5.065456 5.869307 3.314985 10.914991 6.008312 36 H 7.344481 8.953376 3.340411 7.705257 8.576489 37 H 7.610580 9.502714 4.075146 5.620156 8.843936 38 H 8.828956 10.891481 5.825488 3.482320 10.005473 39 H 7.090531 9.349152 4.862102 3.484374 8.221780 40 H 5.508002 7.693270 2.492085 5.632722 6.770349 41 H 3.959304 4.911725 4.922406 10.755405 4.542920 42 H 6.473432 5.757277 8.248439 14.921765 6.350145 43 H 6.046259 5.200247 7.413647 14.632972 6.069681 44 H 3.282809 3.900797 3.764388 10.636352 4.106706 45 H 2.614769 4.194880 2.694363 8.932858 3.811808 46 H 5.622794 7.071651 2.925216 9.532029 6.709877 47 H 6.653381 7.842076 3.442700 10.484559 7.719402 48 H 5.883885 6.795908 4.133227 11.228399 6.764158 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437204 1.547804 0.000000 14 C 4.696272 2.529090 1.560367 0.000000 15 C 5.865803 3.896834 2.549847 1.529051 0.000000 16 C 5.366089 2.891945 2.504106 1.499574 2.477746 17 C 7.055128 4.644113 4.772836 3.903955 4.683455 18 C 6.702959 4.263324 4.239464 3.656737 4.326432 19 C 10.730755 8.837663 8.883715 8.882131 9.192000 20 C 7.543914 5.242772 5.251222 4.912998 5.438420 21 C 8.528455 6.307831 6.508904 6.130989 6.725990 22 C 9.482942 7.379768 7.568365 7.321347 7.829929 23 C 9.563833 7.549706 7.587108 7.508777 7.869170 24 C 8.700097 6.689663 6.544546 6.558744 6.808044 25 C 7.654374 5.489447 5.290321 5.200557 5.507857 26 C 3.286682 2.527581 1.516864 2.516092 3.004560 27 C 4.015932 3.635035 2.525563 3.555353 3.568935 28 C 4.597003 4.770497 3.793369 4.696419 4.573077 29 C 4.611655 5.105914 4.334036 5.072247 5.081578 30 C 3.982523 4.384339 3.832071 4.406298 4.702608 31 C 3.267447 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120728 6.636844 7.565522 33 H 1.077258 2.824837 3.698108 4.708375 5.895247 34 H 4.697013 2.633774 1.919648 2.483453 3.013865 35 H 4.636693 2.754298 2.157624 1.089690 2.154098 36 H 7.920446 5.584565 5.822662 4.937016 5.689081 37 H 8.702450 6.484963 6.814016 6.306303 7.010542 38 H 10.308076 8.251567 8.534804 8.253744 8.806341 39 H 9.005155 7.135558 6.874252 7.026171 7.143379 40 H 7.113728 4.984646 4.556765 4.566843 4.735422 41 H 4.521880 3.892939 2.721754 3.781078 3.655999 42 H 5.435036 6.152908 5.413376 6.115616 6.037960 43 H 4.440120 5.042629 4.676277 5.094724 5.453749 44 H 2.641378 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157177 2.845419 4.211855 46 H 6.180242 4.173881 2.771185 2.157545 1.088315 47 H 6.752929 4.686624 3.498718 2.163835 1.088398 48 H 5.817105 4.236183 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222936 1.367344 0.000000 19 C 7.716151 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015638 2.496411 3.708589 1.398779 22 C 5.964569 4.392819 3.763967 2.446794 2.417117 23 C 6.305787 5.195683 4.257529 1.427170 2.791507 24 C 5.520972 4.937976 3.753348 2.446846 2.417524 25 C 4.140313 3.760861 2.478965 3.709557 1.398160 26 C 3.835225 6.192116 5.723857 10.261831 6.736603 27 C 4.828743 7.189088 6.532469 10.539370 7.366106 28 C 6.072040 8.467757 7.876904 11.882596 8.742260 29 C 6.522584 8.911159 8.508711 12.903265 9.519748 30 C 5.828405 8.133699 7.910524 12.685555 9.047990 31 C 4.499299 6.780690 6.560071 11.429134 7.715335 32 H 7.056272 8.494437 7.725600 10.095605 8.029950 33 H 5.475623 7.186619 7.019948 11.443372 8.012834 34 H 2.475523 4.219755 3.209158 7.091234 3.807376 35 H 2.117477 4.259316 4.326533 9.774638 5.691128 36 H 3.478770 1.076096 2.207165 6.598574 2.934008 37 H 4.825100 2.719396 2.721822 4.570813 2.155593 38 H 6.851585 5.051160 4.634887 2.667019 3.396711 39 H 6.157444 5.875621 4.619384 2.667692 3.397125 40 H 3.755721 4.031655 2.676573 4.580872 2.144141 41 H 4.849160 7.104814 6.271745 9.807035 6.924371 42 H 7.579830 9.970924 9.580755 13.925773 10.588264 43 H 6.473446 8.682416 8.600892 13.557690 9.809168 44 H 3.045362 4.662961 4.600191 9.537733 5.744863 45 H 2.630111 3.928195 3.453822 7.855906 4.313821 46 H 2.745222 4.783696 4.141539 8.473310 5.015204 47 H 2.699293 4.527040 4.395816 9.380698 5.560376 48 H 3.427760 5.713934 5.375393 10.150826 6.475437 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015863 9.054900 9.002527 7.889296 6.678372 27 C 8.708329 9.621383 9.373707 8.144682 7.051950 28 C 10.085277 11.002934 10.737471 9.490128 8.418095 29 C 10.820772 11.835253 11.697757 10.510050 9.360676 30 C 10.278906 11.387218 11.410101 10.320400 9.088997 31 C 8.922689 10.050314 10.128468 9.088336 7.828932 32 H 8.952122 9.515688 9.234425 8.341274 7.701133 33 H 8.978926 10.029587 10.217196 9.383689 8.255871 34 H 5.152241 6.030212 5.847305 4.707389 3.523110 35 H 6.801949 8.063854 8.378089 7.511907 6.140013 36 H 2.910548 4.235535 5.267108 5.288050 4.293294 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289004 9.090311 8.710357 7.424908 6.429673 42 H 11.895406 12.901249 12.738029 11.530915 10.401186 43 H 10.988952 12.147507 12.255284 11.215619 9.954363 44 H 6.706753 7.877223 8.208395 7.448765 6.200864 45 H 5.307355 6.353997 6.568943 5.799469 4.633538 46 H 6.364340 7.339624 7.212850 6.060817 4.841146 47 H 6.750113 7.894852 8.043387 7.082241 5.781760 48 H 7.781486 8.868902 8.852935 7.736304 6.466751 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146379 5.145851 5.725106 6.274697 6.269738 33 H 3.384804 4.294028 4.722365 4.435474 3.549163 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037522 36 H 7.235084 8.257735 9.529631 9.937883 9.111969 37 H 8.324807 9.154245 10.513460 11.134148 10.469981 38 H 10.034878 10.648195 12.030622 12.830811 12.334604 39 H 8.106752 8.179961 9.477251 10.591427 10.541784 40 H 5.850924 6.104246 7.452422 8.450301 8.274863 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400836 3.862819 3.371206 2.159206 1.079841 44 H 2.897036 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433384 5.669108 6.124921 5.452025 46 H 3.360032 3.612586 4.717629 5.485754 5.324492 47 H 3.996327 4.612015 5.523564 5.913397 5.448324 48 H 2.664190 3.039429 3.796015 4.215341 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728758 0.000000 33 H 2.925677 4.152312 0.000000 34 H 4.416534 5.378314 5.239258 0.000000 35 H 2.802889 7.007244 4.400763 3.492129 0.000000 36 H 7.762241 9.341098 8.022028 5.255932 5.199294 37 H 9.095764 9.397528 9.049921 5.698983 6.827650 38 H 10.983206 10.334185 10.833375 7.059748 8.936285 39 H 9.382317 8.349412 9.757059 4.968047 8.038924 40 H 7.071541 7.170836 7.728625 2.697915 5.585443 41 H 3.358203 5.068185 4.992385 3.153524 4.414107 42 H 3.376697 6.959537 5.209110 6.904069 5.946091 43 H 2.129267 6.949395 3.779311 6.532674 4.528908 44 H 2.970166 5.152672 2.544667 3.532865 2.452071 45 H 4.131226 4.678883 3.707851 2.392770 3.254881 46 H 4.353085 7.437956 6.386781 2.556847 3.053973 47 H 4.501031 8.581270 6.690929 3.842499 2.509433 48 H 3.199721 7.599725 5.770365 3.655806 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265539 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302856 4.943189 4.290755 0.000000 40 H 4.767166 4.285359 4.942160 2.466542 0.000000 41 H 8.178064 8.845855 10.140845 7.356137 5.430063 42 H 10.993065 12.212206 13.901566 11.573630 9.471847 43 H 9.607844 11.095324 13.061147 11.490838 9.186505 44 H 5.523309 6.715889 8.683768 7.987791 5.781810 45 H 4.825190 5.497280 7.203549 6.323084 4.276958 46 H 5.801279 6.804486 8.360282 6.285644 3.968341 47 H 5.430149 6.938945 8.819488 7.495858 5.128437 48 H 6.718479 8.073494 9.858018 7.989822 5.623863 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373238 6.437563 6.188005 4.651099 4.329901 47 H 4.721969 6.816997 6.074840 4.767970 4.905317 48 H 3.316994 5.104601 4.705756 4.427633 4.775932 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769197592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370725538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000013 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1304 830. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004657 0.000001690 2 9 0.000002540 0.000003792 0.000001760 3 9 -0.000001905 -0.000001798 -0.000001042 4 8 -0.000000788 -0.000001240 -0.000000602 5 7 0.000004162 -0.000000828 0.000000088 6 7 0.000003943 -0.000003071 -0.000000403 7 7 0.000006415 -0.000002347 0.000000013 8 7 -0.000001364 0.000001121 0.000000028 9 7 -0.000003475 -0.000006630 -0.000002911 10 6 0.000005288 -0.000004205 -0.000000491 11 6 0.000005137 -0.000000881 0.000000690 12 6 0.000002542 0.000000282 0.000000585 13 6 0.000000148 0.000000988 0.000000292 14 6 -0.000000894 0.000002640 0.000000839 15 6 -0.000003339 0.000002983 0.000000667 16 6 -0.000000754 0.000002703 0.000000623 17 6 -0.000000350 0.000003193 0.000000970 18 6 -0.000001241 0.000001286 0.000000736 19 6 -0.000002751 -0.000005370 -0.000002370 20 6 -0.000001538 -0.000000365 -0.000000499 21 6 -0.000000878 -0.000000385 -0.000000139 22 6 -0.000001270 -0.000001994 -0.000000979 23 6 -0.000002754 -0.000003532 -0.000001600 24 6 -0.000003027 -0.000003781 -0.000001721 25 6 -0.000002585 -0.000002147 -0.000001179 26 6 0.000000150 0.000001001 0.000000540 27 6 -0.000000821 -0.000000598 -0.000000385 28 6 -0.000001331 -0.000000075 -0.000000224 29 6 0.000000285 0.000001149 0.000000488 30 6 0.000001535 0.000002464 0.000001115 31 6 0.000001369 0.000002404 0.000000960 32 1 0.000005632 -0.000005583 -0.000001165 33 1 0.000005882 0.000000895 0.000001310 34 1 -0.000001052 -0.000000997 -0.000000546 35 1 -0.000000072 0.000004095 0.000001480 36 1 0.000000013 0.000003892 0.000001328 37 1 -0.000000133 0.000001037 0.000000353 38 1 -0.000000949 -0.000001822 -0.000000879 39 1 -0.000003880 -0.000005083 -0.000002454 40 1 -0.000003023 -0.000002192 -0.000001345 41 1 -0.000001724 -0.000001784 -0.000000872 42 1 0.000000115 0.000001239 0.000000571 43 1 0.000002256 0.000003800 0.000001734 44 1 0.000003510 0.000002055 0.000001216 45 1 0.000002593 0.000000016 0.000000400 46 1 -0.000004182 0.000001590 -0.000000149 47 1 -0.000004143 0.000004307 0.000000913 48 1 -0.000003454 0.000003118 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006630 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000074 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -5.00D-12 DEPred=-1.42D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.01394995D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32580 0.67420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 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0.00000 -0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.120923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102066 6.705075 2 9 0 -1.702573 11.028465 3.033267 3 9 0 2.318842 9.176365 -0.076733 4 8 0 1.178287 8.316407 4.488237 5 7 0 1.080201 11.285403 4.982139 6 7 0 2.363773 11.070287 5.335516 7 7 0 2.163349 13.021397 4.213839 8 7 0 -0.479514 7.325988 6.511638 9 7 0 3.574655 4.013453 12.030595 10 6 0 2.969183 12.138493 4.854043 11 6 0 0.981864 12.445090 4.312203 12 6 0 0.046734 10.313281 5.239720 13 6 0 0.063703 9.133617 4.237821 14 6 0 -1.257052 8.317690 4.394702 15 6 0 -1.259681 7.087759 3.486265 16 6 0 -1.426512 7.894093 5.823189 17 6 0 -2.170215 7.374778 8.071374 18 6 0 -0.876675 7.028126 7.795302 19 6 0 2.819456 4.524346 11.314597 20 6 0 0.069479 6.386037 8.712873 21 6 0 -0.207130 6.275976 10.079606 22 6 0 0.688125 5.664697 10.935350 23 6 0 1.889299 5.153220 10.433609 24 6 0 2.179042 5.260858 9.070834 25 6 0 1.273950 5.871865 8.223252 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220319 9.175156 1.993054 28 6 0 1.315272 9.632004 0.691720 29 6 0 0.419274 10.535670 0.152275 30 6 0 -0.609692 11.000299 0.959589 31 6 0 -0.701807 10.541713 2.258275 32 1 0 4.029088 12.288385 4.976035 33 1 0 0.044314 12.819361 3.936162 34 1 0 0.998555 7.859074 5.327149 35 1 0 -2.084889 8.972550 4.124020 36 1 0 -2.727207 7.231676 8.980915 37 1 0 -1.123439 6.682019 10.483727 38 1 0 0.467966 5.586149 11.989920 39 1 0 3.106840 4.864826 8.684376 40 1 0 1.491702 5.950085 7.168668 41 1 0 1.938782 8.470469 2.379796 42 1 0 0.529074 10.867673 -0.869147 43 1 0 -1.335776 11.712367 0.596519 44 1 0 -0.907789 10.831034 5.207131 45 1 0 0.197758 9.919863 6.242131 46 1 0 -0.407913 6.452240 3.720863 47 1 0 -2.174117 6.514476 3.626850 48 1 0 -1.195171 7.385552 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648610 4.215632 4.783235 0.000000 5 N 5.381503 3.407045 5.619116 3.011394 0.000000 6 N 6.197989 4.673037 5.734231 3.115624 1.348595 7 N 7.487621 4.506759 5.763459 4.814828 2.185673 8 N 2.551169 5.225254 7.393330 2.797032 4.522062 9 N 9.328762 12.570260 13.221956 9.008061 10.429971 10 C 7.361426 5.135436 5.788757 4.236681 2.076638 11 C 6.298618 3.293737 5.633368 4.137100 1.342893 12 C 3.966377 2.905168 5.892345 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437136 3.822977 15 C 3.753262 3.991306 5.464710 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957266 4.300227 17 C 1.712111 6.241045 9.475706 4.993797 5.949921 18 C 2.538531 6.273898 8.763286 4.101124 5.465130 19 C 8.172122 11.460050 12.314800 7.979496 9.425334 20 C 3.975685 7.546538 9.492247 4.775284 6.240491 21 C 4.688788 8.629797 10.860203 6.111149 7.261938 22 C 6.060153 9.845220 11.672918 6.988354 8.196754 23 C 6.749431 10.108665 11.262216 6.771909 8.244807 24 C 6.283861 9.207847 9.951317 5.598043 7.363424 25 C 4.971694 7.898491 8.994513 4.464894 6.312586 26 C 5.203095 2.364143 3.615168 2.348882 2.871533 27 C 6.352063 3.613875 2.343239 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831202 2.344210 3.602362 4.780325 4.372406 31 C 5.528746 1.356124 4.054720 3.668715 3.338872 32 H 8.279838 6.181722 6.175765 4.913412 3.114795 33 H 6.212962 2.659726 5.877773 4.676245 2.126066 34 H 4.143978 4.754265 5.716674 0.972230 3.444623 35 H 2.843828 2.358536 6.089394 3.348358 4.012911 36 H 2.442868 7.130217 10.549190 6.050924 6.849764 37 H 4.411151 8.645018 11.383953 6.626845 7.504308 38 H 6.754001 10.702882 12.724759 8.014619 9.053470 39 H 7.106636 9.646550 9.796292 5.765441 7.683594 40 H 4.914378 7.286623 7.974264 3.589209 5.780645 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498979 5.744434 5.025227 44 H 3.697057 2.323004 6.408455 3.345426 2.051628 45 H 3.623203 3.890638 6.706700 2.570730 2.056936 46 H 4.224717 4.805285 5.410895 2.565154 5.211983 47 H 3.539182 4.577203 6.402255 3.902251 5.932043 48 H 4.648327 3.725417 4.679275 3.269539 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685977 0.000000 9 N 9.802511 12.009850 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857521 0.000000 11 C 2.201574 1.318223 5.760065 11.721291 2.082555 12 C 2.439447 3.586973 3.289169 9.912116 3.467110 13 C 3.200929 4.418588 2.955140 9.963443 4.225024 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692950 6.888727 3.133416 10.287261 6.727855 16 C 4.969134 6.462689 1.301350 8.865829 6.186785 17 C 6.457457 8.095965 2.300788 7.744512 7.710876 18 C 5.734990 7.614979 1.376318 6.843998 7.039707 19 C 8.877297 11.092841 6.465355 1.159306 9.986812 20 C 6.213898 8.285747 2.455674 5.377982 7.509301 21 C 7.218126 9.248085 3.729224 4.819468 8.471397 22 C 7.961554 10.073531 4.867494 3.501175 9.170363 23 C 7.824792 10.033387 5.070902 2.586476 9.005096 24 C 6.909138 9.155141 4.228731 3.501991 8.106017 25 C 6.045686 8.245133 2.849338 4.821079 7.314097 26 C 3.629073 4.166225 4.411394 11.314361 4.264338 27 C 4.008873 4.540349 5.169764 11.529888 4.474948 28 C 4.973213 4.961102 6.512328 12.854688 5.132528 29 C 5.561734 5.071187 7.179929 13.913671 5.583700 30 C 5.291043 4.729137 6.659036 13.743797 5.410232 31 C 4.375681 4.264057 5.336797 12.506180 4.771152 32 H 2.094341 2.144582 6.878296 10.883374 1.077380 33 H 3.224491 2.146679 6.089714 12.471053 3.140215 34 H 3.489381 5.407937 1.967710 8.146243 4.735043 35 H 5.065454 5.869306 3.314984 10.914990 6.008309 36 H 7.344518 8.953402 3.340411 7.705256 8.576525 37 H 7.610626 9.502745 4.075147 5.620155 8.843981 38 H 8.828983 10.891495 5.825489 3.482319 10.005500 39 H 7.090469 9.349091 4.862102 3.484375 8.221716 40 H 5.507942 7.693216 2.492085 5.632723 6.770291 41 H 3.959287 4.911730 4.922410 10.755417 4.542910 42 H 6.473408 5.757268 8.248441 14.921770 6.350120 43 H 6.046240 5.200234 7.413645 14.632966 6.069660 44 H 3.282811 3.900795 3.764374 10.636324 4.106706 45 H 2.614775 4.194881 2.694349 8.932828 3.811811 46 H 5.622785 7.071650 2.925233 9.532060 6.709870 47 H 6.653375 7.842078 3.442707 10.484580 7.719399 48 H 5.883880 6.795912 4.133237 11.228425 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891947 2.504107 1.499575 2.477745 17 C 7.055142 4.644128 4.772843 3.903955 4.683447 18 C 6.702958 4.263323 4.239466 3.656738 4.326436 19 C 10.730726 8.837640 8.883711 8.882135 9.192020 20 C 7.543903 5.242762 5.251221 4.913000 5.438430 21 C 8.528459 6.307834 6.508910 6.130991 6.725994 22 C 9.482937 7.379764 7.568369 7.321349 7.829938 23 C 9.563809 7.549686 7.587105 7.508781 7.869187 24 C 8.700058 6.689630 6.544535 6.558748 6.808069 25 C 7.654339 5.489417 5.290311 5.200560 5.507879 26 C 3.286688 2.527580 1.516864 2.516092 3.004561 27 C 4.015942 3.635034 2.525562 3.555353 3.568936 28 C 4.597011 4.770495 3.793368 4.696419 4.573079 29 C 4.611658 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077258 2.824838 3.698119 4.708382 5.895258 34 H 4.697014 2.633769 1.919648 2.483456 3.013871 35 H 4.636693 2.754299 2.157624 1.089690 2.154098 36 H 7.920465 5.584584 5.822671 4.937016 5.689070 37 H 8.702471 6.484981 6.814029 6.306306 7.010540 38 H 10.308080 8.251570 8.534811 8.253746 8.806347 39 H 9.005100 7.135514 6.874235 7.026174 7.143409 40 H 7.113679 4.984602 4.556745 4.566847 4.735452 41 H 4.521892 3.892938 2.721754 3.781078 3.655999 42 H 5.435039 6.152906 5.413376 6.115617 6.037964 43 H 4.440117 5.042627 4.676277 5.094725 5.453753 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173880 2.771182 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598506 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714051 3.015637 2.496411 3.708590 1.398779 22 C 5.964569 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261830 6.736604 27 C 4.828744 7.189093 6.532473 10.539376 7.366111 28 C 6.072041 8.467761 7.876908 11.882603 8.742265 29 C 6.522585 8.911163 8.508713 12.903268 9.519751 30 C 5.828406 8.133703 7.910525 12.685552 9.047989 31 C 4.499300 6.780695 6.560071 11.429128 7.715333 32 H 7.056277 8.494470 7.725614 10.095588 8.029956 33 H 5.475625 7.186626 7.019942 11.443339 8.012819 34 H 2.475527 4.219765 3.209165 7.091236 3.807381 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598574 2.934008 37 H 4.825100 2.719394 2.721822 4.570812 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031658 2.676575 4.580872 2.144141 41 H 4.849162 7.104820 6.271751 9.807046 6.924379 42 H 7.579832 9.970927 9.580758 13.925777 10.588267 43 H 6.473448 8.682420 8.600892 13.557684 9.809166 44 H 3.045361 4.662972 4.600185 9.537705 5.744848 45 H 2.630116 3.928216 3.453822 7.855878 4.313809 46 H 2.745225 4.783695 4.141550 8.473340 5.015222 47 H 2.699289 4.527022 4.395814 9.380717 5.560382 48 H 3.427760 5.713926 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015870 9.054905 9.002526 7.889289 6.678366 27 C 8.708339 9.621394 9.373712 8.144682 7.051949 28 C 10.085287 11.002945 10.737477 9.490130 8.418095 29 C 10.820780 11.835260 11.697760 10.510049 9.360674 30 C 10.278910 11.387221 11.410099 10.320393 9.088990 31 C 8.922692 10.050315 10.128464 9.088327 7.828924 32 H 8.952153 9.515709 9.234414 8.341235 7.701100 33 H 8.978920 10.029574 10.217168 9.383650 8.255837 34 H 5.152253 6.030222 5.847307 4.707382 3.523102 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910545 4.235532 5.267108 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090325 8.710368 7.424912 6.429675 42 H 11.895413 12.901256 12.738033 11.530914 10.401185 43 H 10.988954 12.147506 12.255279 11.215611 9.954355 44 H 6.706749 7.877213 8.208371 7.448731 6.200833 45 H 5.307359 6.353991 6.568918 5.799429 4.633499 46 H 6.364353 7.339642 7.212877 6.060851 4.841178 47 H 6.750109 7.894854 8.043403 7.082267 5.781784 48 H 7.781493 8.868913 8.852956 7.736331 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145829 5.725077 6.274666 6.269712 33 H 3.384824 4.294052 4.722391 4.435497 3.549182 34 H 3.181955 3.591301 4.973007 5.854832 5.615100 35 H 2.708933 3.937825 4.876131 4.948630 4.037523 36 H 7.235090 8.257740 9.529636 9.937887 9.111973 37 H 8.324819 9.154260 10.513473 11.134159 10.469990 38 H 10.034886 10.648208 12.030635 12.830821 12.334608 39 H 8.106740 8.179957 9.477249 10.591422 10.541773 40 H 5.850911 6.104238 7.452417 8.450294 8.274853 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261353 45 H 3.443954 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324490 47 H 3.996330 4.612018 5.523569 5.913405 5.448332 48 H 2.664195 3.039435 3.796022 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925694 4.152312 0.000000 34 H 4.416534 5.378309 5.239262 0.000000 35 H 2.802890 7.007240 4.400767 3.492131 0.000000 36 H 7.762247 9.341140 8.022038 5.255943 5.199292 37 H 9.095772 9.397582 9.049929 5.699001 6.827649 38 H 10.983210 10.334222 10.833368 7.059761 8.936283 39 H 9.382303 8.349345 9.757009 4.968033 8.038924 40 H 7.071527 7.170776 7.728582 2.697893 5.585444 41 H 3.358203 5.068167 4.992409 3.153526 4.414107 42 H 3.376697 6.959502 5.209133 6.904069 5.946092 43 H 2.129267 6.949368 3.779325 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532861 2.452072 45 H 4.131226 4.678887 3.707847 2.392764 3.254885 46 H 4.353082 7.437946 6.386791 2.556852 3.053973 47 H 4.501037 8.581264 6.690940 3.842501 2.509436 48 H 3.199725 7.599718 5.770382 3.655815 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178070 8.845872 10.140862 7.356137 5.430057 42 H 10.993068 12.212217 13.901576 11.573627 9.471842 43 H 9.607849 11.095331 13.061149 11.490825 9.186494 44 H 5.523324 6.715899 8.683763 7.987748 5.781769 45 H 4.825216 5.497302 7.203552 6.323030 4.276903 46 H 5.801275 6.804492 8.360298 6.285685 3.968382 47 H 5.430128 6.938930 8.819485 7.495893 5.128473 48 H 6.718469 8.073493 9.858026 7.989855 5.623895 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118638 1.767398 0.000000 46 H 3.373231 6.437560 6.188004 4.651098 4.329901 47 H 4.721970 6.817005 6.074849 4.767971 4.905318 48 H 3.317000 5.104607 4.705760 4.427634 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769381666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370909630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000013 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2406 1383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000004683 0.000001691 2 9 0.000002580 0.000003755 0.000001731 3 9 -0.000002035 -0.000001725 -0.000000956 4 8 -0.000000875 -0.000001091 -0.000000528 5 7 0.000004020 -0.000001021 0.000000237 6 7 0.000003846 -0.000003108 -0.000000485 7 7 0.000006311 -0.000002478 0.000000053 8 7 -0.000001248 0.000001028 0.000000026 9 7 -0.000003396 -0.000006656 -0.000002932 10 6 0.000005327 -0.000003987 -0.000000549 11 6 0.000005399 -0.000000784 0.000000666 12 6 0.000002614 0.000000511 0.000000597 13 6 0.000000269 0.000000812 0.000000296 14 6 -0.000000909 0.000002704 0.000000860 15 6 -0.000003315 0.000002954 0.000000525 16 6 -0.000000878 0.000002720 0.000000738 17 6 -0.000000370 0.000003268 0.000001077 18 6 -0.000001150 0.000001291 0.000000490 19 6 -0.000002883 -0.000005361 -0.000002294 20 6 -0.000001491 -0.000000397 -0.000000396 21 6 -0.000000919 -0.000000321 -0.000000191 22 6 -0.000001417 -0.000001898 -0.000000910 23 6 -0.000002566 -0.000003603 -0.000001713 24 6 -0.000003065 -0.000003762 -0.000001844 25 6 -0.000002558 -0.000002159 -0.000001179 26 6 0.000000225 0.000000904 0.000000328 27 6 -0.000000954 -0.000000497 -0.000000293 28 6 -0.000000939 -0.000000330 -0.000000268 29 6 0.000000192 0.000001176 0.000000442 30 6 0.000001358 0.000002568 0.000001165 31 6 0.000001408 0.000002351 0.000001119 32 1 0.000005602 -0.000005615 -0.000001120 33 1 0.000005869 0.000000817 0.000001232 34 1 -0.000001083 -0.000000998 -0.000000534 35 1 -0.000000029 0.000004081 0.000001467 36 1 -0.000000040 0.000003889 0.000001364 37 1 -0.000000089 0.000001029 0.000000348 38 1 -0.000000944 -0.000001822 -0.000000820 39 1 -0.000003896 -0.000005111 -0.000002445 40 1 -0.000003053 -0.000002217 -0.000001303 41 1 -0.000001782 -0.000001740 -0.000000904 42 1 0.000000133 0.000001264 0.000000474 43 1 0.000002253 0.000003809 0.000001708 44 1 0.000003509 0.000001971 0.000001261 45 1 0.000002605 0.000000033 0.000000404 46 1 -0.000004200 0.000001592 -0.000000108 47 1 -0.000004142 0.000004349 0.000000891 48 1 -0.000003446 0.000003123 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006656 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000021 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.86D-11 DEPred=-3.12D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.96290463D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 -0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 -0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D3 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23638 -0.00000 0.00000 -0.00000 -0.00000 1.23638 D6 -0.85902 -0.00000 0.00000 -0.00000 -0.00000 -0.85902 D7 -2.94172 0.00000 0.00000 -0.00000 -0.00000 -2.94172 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 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D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.035483D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102066 6.705075 2 9 0 -1.702573 11.028465 3.033267 3 9 0 2.318841 9.176364 -0.076733 4 8 0 1.178288 8.316408 4.488237 5 7 0 1.080201 11.285403 4.982139 6 7 0 2.363773 11.070288 5.335516 7 7 0 2.163349 13.021397 4.213838 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574655 4.013451 12.030594 10 6 0 2.969184 12.138493 4.854043 11 6 0 0.981864 12.445091 4.312202 12 6 0 0.046735 10.313281 5.239720 13 6 0 0.063703 9.133618 4.237821 14 6 0 -1.257052 8.317690 4.394703 15 6 0 -1.259681 7.087759 3.486265 16 6 0 -1.426511 7.894094 5.823189 17 6 0 -2.170215 7.374779 8.071374 18 6 0 -0.876675 7.028127 7.795302 19 6 0 2.819456 4.524345 11.314597 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207130 6.275974 10.079606 22 6 0 0.688124 5.664695 10.935350 23 6 0 1.889298 5.153219 10.433609 24 6 0 2.179043 5.260859 9.070834 25 6 0 1.273950 5.871867 8.223253 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220319 9.175155 1.993053 28 6 0 1.315271 9.632004 0.691720 29 6 0 0.419273 10.535669 0.152274 30 6 0 -0.609693 11.000299 0.959589 31 6 0 -0.701807 10.541712 2.258275 32 1 0 4.029089 12.288385 4.976034 33 1 0 0.044315 12.819361 3.936160 34 1 0 0.998556 7.859075 5.327150 35 1 0 -2.084889 8.972550 4.124020 36 1 0 -2.727207 7.231676 8.980915 37 1 0 -1.123441 6.682016 10.483727 38 1 0 0.467965 5.586145 11.989919 39 1 0 3.106841 4.864829 8.684376 40 1 0 1.491703 5.950088 7.168669 41 1 0 1.938782 8.470469 2.379796 42 1 0 0.529073 10.867672 -0.869148 43 1 0 -1.335776 11.712366 0.596519 44 1 0 -0.907789 10.831035 5.207131 45 1 0 0.197759 9.919864 6.242131 46 1 0 -0.407913 6.452240 3.720863 47 1 0 -2.174117 6.514476 3.626851 48 1 0 -1.195171 7.385552 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846107 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648610 4.215631 4.783235 0.000000 5 N 5.381503 3.407044 5.619116 3.011394 0.000000 6 N 6.197989 4.673037 5.734232 3.115624 1.348595 7 N 7.487621 4.506759 5.763459 4.814827 2.185673 8 N 2.551168 5.225253 7.393330 2.797033 4.522062 9 N 9.328763 12.570261 13.221956 9.008062 10.429972 10 C 7.361427 5.135436 5.788757 4.236680 2.076638 11 C 6.298618 3.293737 5.633368 4.137099 1.342893 12 C 3.966377 2.905168 5.892345 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437135 3.822977 15 C 3.753262 3.991306 5.464710 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300227 17 C 1.712111 6.241045 9.475706 4.993797 5.949922 18 C 2.538531 6.273898 8.763287 4.101125 5.465131 19 C 8.172122 11.460050 12.314800 7.979497 9.425335 20 C 3.975685 7.546538 9.492247 4.775285 6.240491 21 C 4.688788 8.629797 10.860203 6.111150 7.261940 22 C 6.060153 9.845221 11.672919 6.988355 8.196756 23 C 6.749431 10.108666 11.262216 6.771909 8.244808 24 C 6.283861 9.207846 9.951317 5.598043 7.363424 25 C 4.971694 7.898490 8.994513 4.464894 6.312585 26 C 5.203095 2.364142 3.615168 2.348882 2.871533 27 C 6.352062 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020335 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932192 30 C 6.831202 2.344210 3.602362 4.780324 4.372406 31 C 5.528746 1.356124 4.054720 3.668715 3.338872 32 H 8.279838 6.181722 6.175766 4.913412 3.114795 33 H 6.212962 2.659726 5.877773 4.676245 2.126066 34 H 4.143978 4.754264 5.716673 0.972230 3.444623 35 H 2.843828 2.358536 6.089393 3.348358 4.012911 36 H 2.442868 7.130217 10.549190 6.050924 6.849764 37 H 4.411151 8.645020 11.383954 6.626847 7.504311 38 H 6.754001 10.702883 12.724760 8.014620 9.053473 39 H 7.106636 9.646549 9.796291 5.765440 7.683593 40 H 4.914378 7.286622 7.974263 3.589208 5.780643 41 H 6.502118 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892011 43 H 7.266496 2.557342 4.498979 5.744434 5.025227 44 H 3.697058 2.323003 6.408456 3.345426 2.051628 45 H 3.623203 3.890638 6.706700 2.570730 2.056935 46 H 4.224717 4.805285 5.410894 2.565154 5.211983 47 H 3.539182 4.577203 6.402254 3.902251 5.932043 48 H 4.648326 3.725417 4.679274 3.269540 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685977 0.000000 9 N 9.802512 12.009852 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857523 0.000000 11 C 2.201574 1.318223 5.760065 11.721292 2.082555 12 C 2.439447 3.586973 3.289169 9.912117 3.467110 13 C 3.200929 4.418587 2.955140 9.963444 4.225024 14 C 4.644599 5.818652 2.463626 10.008931 5.715820 15 C 5.692950 6.888726 3.133416 10.287261 6.727855 16 C 4.969134 6.462689 1.301350 8.865829 6.186785 17 C 6.457458 8.095966 2.300788 7.744513 7.710877 18 C 5.734991 7.614980 1.376318 6.843998 7.039708 19 C 8.877298 11.092842 6.465356 1.159306 9.986813 20 C 6.213899 8.285747 2.455675 5.377982 7.509302 21 C 7.218128 9.248087 3.729224 4.819468 8.471399 22 C 7.961556 10.073533 4.867494 3.501175 9.170365 23 C 7.824793 10.033388 5.070903 2.586476 9.005097 24 C 6.909138 9.155140 4.228731 3.501991 8.106016 25 C 6.045685 8.245132 2.849338 4.821079 7.314096 26 C 3.629073 4.166224 4.411394 11.314361 4.264338 27 C 4.008874 4.540348 5.169764 11.529888 4.474948 28 C 4.973214 4.961102 6.512328 12.854689 5.132528 29 C 5.561735 5.071188 7.179929 13.913671 5.583701 30 C 5.291043 4.729137 6.659036 13.743798 5.410233 31 C 4.375682 4.264057 5.336797 12.506181 4.771152 32 H 2.094341 2.144582 6.878296 10.883376 1.077380 33 H 3.224491 2.146679 6.089715 12.471055 3.140215 34 H 3.489381 5.407936 1.967711 8.146243 4.735042 35 H 5.065454 5.869306 3.314984 10.914990 6.008309 36 H 7.344519 8.953403 3.340411 7.705257 8.576526 37 H 7.610629 9.502749 4.075148 5.620155 8.843985 38 H 8.828986 10.891498 5.825490 3.482319 10.005503 39 H 7.090467 9.349090 4.862102 3.484375 8.221715 40 H 5.507940 7.693214 2.492085 5.632723 6.770288 41 H 3.959288 4.911730 4.922410 10.755417 4.542910 42 H 6.473409 5.757268 8.248440 14.921771 6.350121 43 H 6.046241 5.200234 7.413645 14.632966 6.069660 44 H 3.282810 3.900795 3.764374 10.636325 4.106706 45 H 2.614774 4.194881 2.694350 8.932830 3.811811 46 H 5.622785 7.071650 2.925233 9.532060 6.709870 47 H 6.653375 7.842078 3.442707 10.484579 7.719398 48 H 5.883880 6.795911 4.133237 11.228425 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865807 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055143 4.644129 4.772844 3.903955 4.683447 18 C 6.702958 4.263324 4.239467 3.656738 4.326436 19 C 10.730727 8.837642 8.883712 8.882135 9.192020 20 C 7.543904 5.242763 5.251222 4.913000 5.438429 21 C 8.528461 6.307836 6.508911 6.130992 6.725994 22 C 9.482940 7.379766 7.568370 7.321350 7.829937 23 C 9.563810 7.549687 7.587105 7.508781 7.869187 24 C 8.700057 6.689630 6.544535 6.558747 6.808068 25 C 7.654339 5.489416 5.290310 5.200559 5.507879 26 C 3.286688 2.527580 1.516864 2.516092 3.004561 27 C 4.015941 3.635034 2.525562 3.555352 3.568936 28 C 4.597011 4.770496 3.793368 4.696419 4.573078 29 C 4.611659 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267448 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824837 3.698118 4.708382 5.895258 34 H 4.697014 2.633769 1.919648 2.483456 3.013871 35 H 4.636693 2.754299 2.157624 1.089690 2.154098 36 H 7.920466 5.584585 5.822671 4.937016 5.689070 37 H 8.702474 6.484984 6.814030 6.306306 7.010539 38 H 10.308083 8.251572 8.534812 8.253747 8.806346 39 H 9.005099 7.135513 6.874235 7.026173 7.143409 40 H 7.113677 4.984600 4.556744 4.566846 4.735452 41 H 4.521892 3.892938 2.721754 3.781078 3.655999 42 H 5.435039 6.152907 5.413376 6.115617 6.037963 43 H 4.440117 5.042627 4.676277 5.094725 5.453752 44 H 2.641375 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845422 4.211857 46 H 6.180244 4.173880 2.771182 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817114 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598506 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261831 6.736604 27 C 4.828744 7.189093 6.532473 10.539377 7.366111 28 C 6.072041 8.467761 7.876908 11.882604 8.742265 29 C 6.522585 8.911163 8.508714 12.903269 9.519751 30 C 5.828405 8.133703 7.910525 12.685552 9.047989 31 C 4.499300 6.780695 6.560071 11.429129 7.715333 32 H 7.056277 8.494471 7.725614 10.095589 8.029956 33 H 5.475625 7.186627 7.019942 11.443340 8.012820 34 H 2.475527 4.219766 3.209166 7.091236 3.807381 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478770 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719394 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031658 2.676575 4.580872 2.144141 41 H 4.849162 7.104820 6.271751 9.807046 6.924379 42 H 7.579831 9.970927 9.580758 13.925778 10.588267 43 H 6.473447 8.682420 8.600892 13.557684 9.809166 44 H 3.045361 4.662973 4.600186 9.537706 5.744849 45 H 2.630116 3.928217 3.453823 7.855879 4.313810 46 H 2.745225 4.783695 4.141550 8.473340 5.015222 47 H 2.699289 4.527021 4.395813 9.380716 5.560381 48 H 3.427760 5.713926 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002527 7.889289 6.678365 27 C 8.708340 9.621395 9.373713 8.144682 7.051948 28 C 10.085288 11.002945 10.737478 9.490130 8.418095 29 C 10.820780 11.835260 11.697760 10.510048 9.360674 30 C 10.278911 11.387221 11.410099 10.320393 9.088990 31 C 8.922693 10.050316 10.128464 9.088326 7.828923 32 H 8.952155 9.515712 9.234415 8.341234 7.701099 33 H 8.978923 10.029576 10.217169 9.383650 8.255836 34 H 5.152254 6.030222 5.847308 4.707382 3.523102 35 H 6.801948 8.063853 8.378089 7.511906 6.140012 36 H 2.910545 4.235533 5.267108 5.288052 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289018 9.090326 8.710368 7.424912 6.429675 42 H 11.895414 12.901257 12.738033 11.530914 10.401185 43 H 10.988955 12.147507 12.255279 11.215610 9.954354 44 H 6.706751 7.877214 8.208372 7.448731 6.200833 45 H 5.307361 6.353993 6.568919 5.799428 4.633499 46 H 6.364353 7.339642 7.212877 6.060851 4.841178 47 H 6.750108 7.894853 8.043402 7.082267 5.781784 48 H 7.781492 8.868913 8.852955 7.736331 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146363 5.145830 5.725078 6.274666 6.269713 33 H 3.384823 4.294052 4.722390 4.435497 3.549182 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257740 9.529636 9.937887 9.111973 37 H 8.324820 9.154261 10.513475 11.134160 10.469991 38 H 10.034887 10.648209 12.030636 12.830822 12.334610 39 H 8.106739 8.179956 9.477248 10.591422 10.541772 40 H 5.850910 6.104237 7.452416 8.450293 8.274852 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173839 5.234492 4.261352 45 H 3.443954 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717623 5.485750 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039435 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925693 4.152312 0.000000 34 H 4.416534 5.378309 5.239262 0.000000 35 H 2.802890 7.007240 4.400767 3.492132 0.000000 36 H 7.762247 9.341141 8.022039 5.255943 5.199292 37 H 9.095774 9.397586 9.049933 5.699003 6.827650 38 H 10.983211 10.334225 10.833371 7.059762 8.936284 39 H 9.382302 8.349343 9.757007 4.968032 8.038923 40 H 7.071526 7.170773 7.728580 2.697891 5.585443 41 H 3.358203 5.068168 4.992408 3.153526 4.414106 42 H 3.376697 6.959503 5.209133 6.904069 5.946092 43 H 2.129267 6.949369 3.779324 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532861 2.452072 45 H 4.131225 4.678887 3.707847 2.392764 3.254885 46 H 4.353082 7.437945 6.386790 2.556853 3.053973 47 H 4.501037 8.581264 6.690940 3.842501 2.509436 48 H 3.199725 7.599718 5.770382 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178070 8.845874 10.140863 7.356136 5.430056 42 H 10.993068 12.212218 13.901577 11.573626 9.471841 43 H 9.607849 11.095332 13.061150 11.490825 9.186492 44 H 5.523324 6.715901 8.683766 7.987747 5.781768 45 H 4.825217 5.497305 7.203555 6.323029 4.276901 46 H 5.801275 6.804492 8.360297 6.285685 3.968383 47 H 5.430127 6.938929 8.819484 7.495893 5.128474 48 H 6.718468 8.073493 9.858026 7.989855 5.623895 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243963 4.713561 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437560 6.188003 4.651098 4.329901 47 H 4.721969 6.817005 6.074849 4.767972 4.905318 48 H 3.317000 5.104607 4.705760 4.427635 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769137901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370665867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3136 2648. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004726 0.000001714 2 9 0.000002474 0.000003790 0.000001806 3 9 -0.000002067 -0.000001712 -0.000000899 4 8 -0.000000839 -0.000001069 -0.000000529 5 7 0.000004206 -0.000001086 0.000000324 6 7 0.000003945 -0.000003091 -0.000000600 7 7 0.000006302 -0.000002430 0.000000087 8 7 -0.000001182 0.000000939 0.000000212 9 7 -0.000003377 -0.000006598 -0.000002927 10 6 0.000005236 -0.000004140 -0.000000452 11 6 0.000005367 -0.000000658 0.000000575 12 6 0.000002656 0.000000482 0.000000594 13 6 0.000000309 0.000000643 0.000000398 14 6 -0.000000901 0.000002728 0.000000850 15 6 -0.000003345 0.000002973 0.000000537 16 6 -0.000000882 0.000002682 0.000000800 17 6 -0.000000258 0.000003239 0.000001046 18 6 -0.000001107 0.000001300 0.000000397 19 6 -0.000002881 -0.000005419 -0.000002282 20 6 -0.000001567 -0.000000359 -0.000000443 21 6 -0.000000911 -0.000000268 -0.000000279 22 6 -0.000001416 -0.000001861 -0.000000875 23 6 -0.000002558 -0.000003611 -0.000001702 24 6 -0.000003056 -0.000003802 -0.000001875 25 6 -0.000002649 -0.000002162 -0.000001200 26 6 0.000000158 0.000000886 0.000000489 27 6 -0.000000763 -0.000000599 -0.000000457 28 6 -0.000001026 -0.000000217 -0.000000403 29 6 0.000000177 0.000001163 0.000000569 30 6 0.000001481 0.000002531 0.000001054 31 6 0.000001339 0.000002511 0.000000869 32 1 0.000005588 -0.000005609 -0.000001130 33 1 0.000005801 0.000000853 0.000001215 34 1 -0.000001135 -0.000000990 -0.000000540 35 1 -0.000000059 0.000004112 0.000001437 36 1 -0.000000043 0.000003898 0.000001361 37 1 -0.000000072 0.000001046 0.000000356 38 1 -0.000000931 -0.000001802 -0.000000795 39 1 -0.000003889 -0.000005134 -0.000002448 40 1 -0.000003057 -0.000002245 -0.000001284 41 1 -0.000001773 -0.000001765 -0.000000869 42 1 0.000000134 0.000001250 0.000000531 43 1 0.000002282 0.000003781 0.000001743 44 1 0.000003392 0.000002014 0.000001255 45 1 0.000002603 0.000000006 0.000000430 46 1 -0.000004166 0.000001573 -0.000000091 47 1 -0.000004141 0.000004362 0.000000894 48 1 -0.000003439 0.000003138 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006598 RMS 0.000002404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000060 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 Trust test= 0.00D+00 RLast= 3.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.43836351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665779D-03 Skip linear search -- no minimum in search direction. 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 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000214 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.488373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902055 8.102085 6.705076 2 9 0 -1.702573 11.028455 3.033266 3 9 0 2.318863 9.176384 -0.076724 4 8 0 1.178290 8.316403 4.488239 5 7 0 1.080185 11.285402 4.982144 6 7 0 2.363762 11.070294 5.335508 7 7 0 2.163312 13.021415 4.213856 8 7 0 -0.479519 7.325970 6.511629 9 7 0 3.574657 4.013451 12.030587 10 6 0 2.969159 12.138511 4.854044 11 6 0 0.981832 12.445097 4.312222 12 6 0 0.046728 10.313271 5.239723 13 6 0 0.063705 9.133610 4.237821 14 6 0 -1.257049 8.317677 4.394695 15 6 0 -1.259667 7.087746 3.486259 16 6 0 -1.426513 7.894084 5.823182 17 6 0 -2.170208 7.374799 8.071377 18 6 0 -0.876675 7.028126 7.795298 19 6 0 2.819455 4.524342 11.314591 20 6 0 0.069477 6.386034 8.712869 21 6 0 -0.207101 6.276032 10.079612 22 6 0 0.688153 5.664752 10.935356 23 6 0 1.889296 5.153215 10.433603 24 6 0 2.179010 5.260794 9.070817 25 6 0 1.273918 5.871803 8.223236 26 6 0 0.190976 9.630616 2.810353 27 6 0 1.220330 9.175160 1.993058 28 6 0 1.315288 9.632016 0.691727 29 6 0 0.419290 10.535682 0.152282 30 6 0 -0.609682 11.000303 0.959594 31 6 0 -0.701802 10.541710 2.258276 32 1 0 4.029063 12.288411 4.976029 33 1 0 0.044277 12.819363 3.936191 34 1 0 0.998555 7.859062 5.327147 35 1 0 -2.084887 8.972534 4.124007 36 1 0 -2.727195 7.231710 8.980922 37 1 0 -1.123386 6.682125 10.483741 38 1 0 0.468019 5.586250 11.989934 39 1 0 3.106785 4.864716 8.684350 40 1 0 1.491646 5.949978 7.168643 41 1 0 1.938794 8.470474 2.379800 42 1 0 0.529093 10.867690 -0.869137 43 1 0 -1.335766 11.712371 0.596524 44 1 0 -0.907800 10.831016 5.207137 45 1 0 0.197756 9.919850 6.242133 46 1 0 -0.407902 6.452226 3.720867 47 1 0 -2.174105 6.514463 3.626834 48 1 0 -1.195145 7.385538 2.441260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846090 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648604 4.215631 4.783237 0.000000 5 N 5.381472 3.407036 5.619112 3.011399 0.000000 6 N 6.197968 4.673024 5.734210 3.115625 1.348594 7 N 7.487585 4.506745 5.763466 4.814841 2.185673 8 N 2.551168 5.225253 7.393332 2.797033 4.522069 9 N 9.328762 12.570252 13.221946 9.008051 10.429968 10 C 7.361400 5.135420 5.788743 4.236689 2.076638 11 C 6.298579 3.293727 5.633381 4.137112 1.342893 12 C 3.966349 2.905167 5.892344 2.415086 1.442020 13 C 3.993385 2.856769 4.868558 1.404577 2.493484 14 C 2.844360 3.065990 5.789483 2.437136 3.822977 15 C 3.753279 3.991310 5.464717 2.908127 5.033180 16 C 1.731539 4.205249 7.104999 2.957267 4.300224 17 C 1.712111 6.241029 9.475706 4.993790 5.949894 18 C 2.538530 6.273889 8.763287 4.101119 5.465121 19 C 8.172121 11.460043 12.314793 7.979488 9.425333 20 C 3.975685 7.546531 9.492245 4.775279 6.240485 21 C 4.688789 8.629771 10.860188 6.111127 7.261892 22 C 6.060153 9.845197 11.672903 6.988333 8.196715 23 C 6.749430 10.108658 11.262211 6.771901 8.244805 24 C 6.283859 9.207857 9.951326 5.598054 7.363462 25 C 4.971692 7.898503 8.994525 4.464909 6.312628 26 C 5.203087 2.364143 3.615169 2.348882 2.871530 27 C 6.352060 3.613875 2.343239 2.639159 3.661611 28 C 7.502468 4.066981 1.343607 4.020337 4.603980 29 C 7.739046 3.611813 2.347022 4.929686 4.932183 30 C 6.831194 2.344210 3.602362 4.780325 4.372396 31 C 5.528735 1.356125 4.054720 3.668715 3.338863 32 H 8.279815 6.181705 6.175743 4.913420 3.114795 33 H 6.212915 2.659721 5.877799 4.676259 2.126066 34 H 4.143972 4.754265 5.716674 0.972230 3.444633 35 H 2.843829 2.358535 6.089392 3.348358 4.012909 36 H 2.442869 7.130199 10.549190 6.050916 6.849730 37 H 4.411152 8.644977 11.383928 6.626811 7.504230 38 H 6.754002 10.702848 12.724736 8.014589 9.053409 39 H 7.106634 9.646572 9.796311 5.765465 7.683662 40 H 4.914374 7.286653 7.974291 3.589251 5.780730 41 H 6.502118 4.497759 2.584041 2.246690 3.928514 42 H 8.762994 4.498326 2.586834 5.969255 5.892001 43 H 7.266487 2.557342 4.498978 5.744434 5.025215 44 H 3.697017 2.323007 6.408459 3.345425 2.051628 45 H 3.623178 3.890640 6.706697 2.570726 2.056936 46 H 4.224729 4.805292 5.410913 2.565155 5.211987 47 H 3.539213 4.577203 6.402259 3.902251 5.932043 48 H 4.648345 3.725426 4.679275 3.269530 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846387 6.685986 0.000000 9 N 9.802519 12.009854 7.607103 0.000000 10 C 1.318864 1.356005 6.148294 10.857532 0.000000 11 C 2.201574 1.318223 5.760070 11.721287 2.082555 12 C 2.439448 3.586973 3.289171 9.912106 3.467110 13 C 3.200926 4.418592 2.955141 9.963434 4.225024 14 C 4.644599 5.818653 2.463625 10.008926 5.715821 15 C 5.692947 6.888731 3.133409 10.287251 6.727855 16 C 4.969136 6.462685 1.301350 8.865827 6.186786 17 C 6.457441 8.095933 2.300789 7.744512 7.710854 18 C 5.734991 7.614969 1.376318 6.843997 7.039705 19 C 8.877307 11.092845 6.465353 1.159306 9.986824 20 C 6.213904 8.285743 2.455674 5.377982 7.509306 21 C 7.218089 9.248034 3.729220 4.819468 8.471354 22 C 7.961523 10.073487 4.867490 3.501175 9.170327 23 C 7.824801 10.033390 5.070900 2.586476 9.005107 24 C 6.909194 9.155193 4.228731 3.501990 8.106078 25 C 6.045745 8.245187 2.849340 4.821078 7.314159 26 C 3.629060 4.166227 4.411394 11.314352 4.264330 27 C 4.008858 4.540357 5.169766 11.529879 4.474940 28 C 4.973192 4.961105 6.512330 12.854679 5.132513 29 C 5.561709 5.071180 7.179930 13.913661 5.583678 30 C 5.291020 4.729124 6.659037 13.743788 5.410209 31 C 4.375664 4.264048 5.336797 12.506171 4.771136 32 H 2.094341 2.144582 6.878314 10.883393 1.077380 33 H 3.224491 2.146679 6.089714 12.471043 3.140215 34 H 3.489394 5.407954 1.967711 8.146235 4.735059 35 H 5.065452 5.869301 3.314984 10.914988 6.008306 36 H 7.344495 8.953360 3.340411 7.705257 8.576495 37 H 7.610554 9.502654 4.075141 5.620156 8.843900 38 H 8.828927 10.891422 5.825485 3.482320 10.005436 39 H 7.090559 9.349182 4.862105 3.484374 8.221817 40 H 5.508049 7.693317 2.492090 5.632723 6.770402 41 H 3.959276 4.911745 4.922411 10.755408 4.542910 42 H 6.473382 5.757259 8.248442 14.921761 6.350095 43 H 6.046217 5.200215 7.413645 14.632957 6.069634 44 H 3.282812 3.900793 3.764369 10.636310 4.106706 45 H 2.614779 4.194880 2.694354 8.932817 3.811813 46 H 5.622787 7.071663 2.925219 9.532043 6.709878 47 H 6.653375 7.842079 3.442704 10.484579 7.719399 48 H 5.883868 6.795913 4.133228 11.228410 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437215 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865812 3.896834 2.549847 1.529050 0.000000 16 C 5.366084 2.891942 2.504105 1.499574 2.477746 17 C 7.055107 4.644102 4.772833 3.903955 4.683460 18 C 6.702943 4.263310 4.239460 3.656737 4.326437 19 C 10.730723 8.837632 8.883704 8.882131 9.192011 20 C 7.543894 5.242752 5.251216 4.912997 5.438426 21 C 8.528407 6.307793 6.508887 6.130986 6.726000 22 C 9.482892 7.379728 7.568348 7.321343 7.829940 23 C 9.563805 7.549677 7.587098 7.508777 7.869179 24 C 8.700097 6.689651 6.544545 6.558746 6.808050 25 C 7.654381 5.489443 5.290325 5.200560 5.507860 26 C 3.286695 2.527580 1.516864 2.516093 3.004564 27 C 4.015954 3.635034 2.525563 3.555354 3.568940 28 C 4.597021 4.770495 3.793369 4.696421 4.573085 29 C 4.611661 5.105911 4.334036 5.072250 5.081590 30 C 3.982520 4.384336 3.832071 4.406301 4.702619 31 C 3.267445 3.082451 2.547026 3.133513 3.707968 32 H 3.122628 4.453056 5.120722 6.636841 7.565514 33 H 1.077258 2.824837 3.698126 4.708381 5.895265 34 H 4.697028 2.633772 1.919648 2.483454 3.013862 35 H 4.636689 2.754301 2.157625 1.089690 2.154098 36 H 7.920421 5.584553 5.822659 4.937017 5.689085 37 H 8.702382 6.484914 6.813992 6.306297 7.010553 38 H 10.308009 8.251518 8.534781 8.253739 8.806355 39 H 9.005172 7.135556 6.874258 7.026175 7.143383 40 H 7.113763 4.984661 4.556781 4.566850 4.735420 41 H 4.521908 3.892939 2.721754 3.781079 3.656001 42 H 5.435040 6.152904 5.413376 6.115620 6.037973 43 H 4.440108 5.042625 4.676277 5.094727 5.453761 44 H 2.641372 1.086391 2.182793 2.664378 4.134889 45 H 3.273561 1.087388 2.157177 2.845425 4.211857 46 H 6.180256 4.173880 2.771186 2.157545 1.088315 47 H 6.752934 4.686624 3.498718 2.163835 1.088398 48 H 5.817118 4.236185 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716151 6.598506 5.684693 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714049 3.015640 2.496410 3.708590 1.398779 22 C 5.964567 4.392820 3.763966 2.446794 2.417117 23 C 6.305786 5.195683 4.257528 1.427171 2.791507 24 C 5.520973 4.937975 3.753348 2.446846 2.417523 25 C 4.140315 3.760859 2.478965 3.709557 1.398160 26 C 3.835225 6.192114 5.723854 10.261823 6.736599 27 C 4.828745 7.189090 6.532471 10.539369 7.366108 28 C 6.072043 8.467759 7.876907 11.882596 8.742263 29 C 6.522586 8.911158 8.508711 12.903261 9.519747 30 C 5.828405 8.133695 7.910520 12.685544 9.047984 31 C 4.499298 6.780684 6.560066 11.429121 7.715328 32 H 7.056280 8.494453 7.725616 10.095608 8.029966 33 H 5.475613 7.186584 7.019921 11.443329 8.012803 34 H 2.475526 4.219759 3.209160 7.091229 3.807376 35 H 2.117477 4.259316 4.326532 9.774635 5.691127 36 H 3.478770 1.076096 2.207165 6.598574 2.934007 37 H 4.825095 2.719399 2.721821 4.570813 2.155593 38 H 6.851582 5.051162 4.634887 2.667019 3.396711 39 H 6.157446 5.875620 4.619384 2.667692 3.397125 40 H 3.755725 4.031652 2.676574 4.580873 2.144141 41 H 4.849164 7.104818 6.271750 9.807039 6.924377 42 H 7.579833 9.970923 9.580755 13.925770 10.588264 43 H 6.473446 8.682410 8.600887 13.557676 9.809160 44 H 3.045348 4.662937 4.600165 9.537692 5.744832 45 H 2.630114 3.928190 3.453809 7.855868 4.313798 46 H 2.745222 4.783701 4.141545 8.473324 5.015212 47 H 2.699294 4.527047 4.395824 9.380716 5.560388 48 H 3.427761 5.713938 5.375397 10.150836 6.475443 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782428 2.421227 1.397389 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015848 9.054885 9.002520 7.889299 6.678379 27 C 8.708321 9.621376 9.373707 8.144692 7.051962 28 C 10.085270 11.002928 10.737472 9.490139 8.418108 29 C 10.820760 11.835241 11.697753 10.510058 9.360686 30 C 10.278888 11.387200 11.410092 10.320403 9.089003 31 C 8.922669 10.050294 10.128457 9.088337 7.828936 32 H 8.952114 9.515678 9.234433 8.341306 7.701171 33 H 8.978864 10.029524 10.217157 9.383680 8.255869 34 H 5.152234 6.030204 5.847301 4.707392 3.523117 35 H 6.801943 8.063849 8.378087 7.511908 6.140015 36 H 2.910551 4.235537 5.267107 5.288047 4.293291 37 H 1.080652 2.126189 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399539 2.150674 1.080278 2.141553 40 H 3.386118 3.862005 3.384217 2.136752 1.079668 41 H 8.289001 9.090309 8.710362 7.424921 6.429688 42 H 11.895395 12.901237 12.738027 11.530924 10.401197 43 H 10.988932 12.147485 12.255272 11.215620 9.954367 44 H 6.706703 7.877172 8.208357 7.448745 6.200850 45 H 5.307313 6.353952 6.568908 5.799451 4.633528 46 H 6.364354 7.339639 7.212862 6.060824 4.841150 47 H 6.750133 7.894874 8.043404 7.082249 5.781763 48 H 7.781494 8.868911 8.852943 7.736310 6.466754 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145817 5.725055 6.274636 6.269684 33 H 3.384839 4.294075 4.722414 4.435516 3.549193 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708931 3.937824 4.876130 4.948629 4.037522 36 H 7.235081 8.257736 9.529632 9.937881 9.111963 37 H 8.324784 9.154230 10.513445 11.134127 10.469954 38 H 10.034857 10.648182 12.030609 12.830793 12.334578 39 H 8.106762 8.179978 9.477270 10.591443 10.541794 40 H 5.850943 6.104269 7.452446 8.450322 8.274882 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159205 1.079841 44 H 2.897040 4.195367 5.173843 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124916 5.452023 46 H 3.360038 3.612594 4.717641 5.485768 5.324505 47 H 3.996331 4.612019 5.523572 5.913409 5.448335 48 H 2.664195 3.039432 3.796024 4.215355 3.950269 31 32 33 34 35 31 C 0.000000 32 H 5.728719 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416535 5.378327 5.239274 0.000000 35 H 2.802889 7.007236 4.400762 3.492131 0.000000 36 H 7.762235 9.341115 8.021985 5.255935 5.199294 37 H 9.095735 9.397503 9.049837 5.698971 6.827641 38 H 10.983179 10.334160 10.833294 7.059736 8.936277 39 H 9.382325 8.349461 9.757069 4.968054 8.038928 40 H 7.071557 7.170898 7.728653 2.697934 5.585449 41 H 3.358203 5.068163 4.992433 3.153526 4.414105 42 H 3.376697 6.959469 5.209151 6.904069 5.946091 43 H 2.129267 6.949337 3.779329 6.532674 4.528909 44 H 2.970171 5.152673 2.544658 3.532860 2.452072 45 H 4.131225 4.678890 3.707843 2.392765 3.254892 46 H 4.353094 7.437953 6.386804 2.556842 3.053973 47 H 4.501038 8.581264 6.690941 3.842497 2.509433 48 H 3.199733 7.599708 5.770393 3.655802 2.478273 36 37 38 39 40 36 H 0.000000 37 H 2.265549 0.000000 38 H 4.687331 2.449924 0.000000 39 H 6.302851 4.943190 4.290756 0.000000 40 H 4.767160 4.285359 4.942161 2.466543 0.000000 41 H 8.178068 8.845846 10.140838 7.356157 5.430088 42 H 10.993064 12.212186 13.901548 11.573648 9.471870 43 H 9.607837 11.095293 13.061117 11.490847 9.186522 44 H 5.523283 6.715826 8.683707 7.987781 5.781815 45 H 4.825185 5.497229 7.203496 6.323074 4.276969 46 H 5.801284 6.804500 8.360300 6.285649 3.968337 47 H 5.430158 6.938969 8.819515 7.495862 5.128430 48 H 6.718484 8.073502 9.858029 7.989826 5.623863 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713565 0.000000 45 H 4.477668 7.181806 6.118637 1.767397 0.000000 46 H 3.373243 6.437579 6.188018 4.651096 4.329898 47 H 4.721971 6.817010 6.074852 4.767967 4.905321 48 H 3.316991 5.104616 4.705773 4.427636 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703997 0.0657267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4777864168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4379391989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000032 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004721 0.000001679 2 9 0.000002587 0.000003723 0.000001717 3 9 -0.000001988 -0.000001764 -0.000001013 4 8 -0.000000768 -0.000001184 -0.000000619 5 7 0.000003886 -0.000000896 0.000000105 6 7 0.000003822 -0.000003121 -0.000000301 7 7 0.000006427 -0.000002590 0.000000051 8 7 -0.000001362 0.000001118 0.000000080 9 7 -0.000003472 -0.000006714 -0.000002894 10 6 0.000005309 -0.000003824 -0.000000714 11 6 0.000005447 -0.000000863 0.000000755 12 6 0.000002679 0.000000455 0.000000578 13 6 0.000000020 0.000000894 0.000000163 14 6 -0.000000894 0.000002666 0.000000735 15 6 -0.000003323 0.000002955 0.000000558 16 6 -0.000000575 0.000002637 0.000000850 17 6 -0.000000380 0.000003270 0.000001040 18 6 -0.000000988 0.000001301 0.000000406 19 6 -0.000002726 -0.000005317 -0.000002358 20 6 -0.000001426 -0.000000421 -0.000000400 21 6 -0.000000949 -0.000000308 -0.000000324 22 6 -0.000001459 -0.000001934 -0.000000927 23 6 -0.000002578 -0.000003630 -0.000001698 24 6 -0.000003020 -0.000003706 -0.000001835 25 6 -0.000002685 -0.000002064 -0.000001121 26 6 0.000000391 0.000000851 0.000000289 27 6 -0.000001040 -0.000000456 -0.000000202 28 6 -0.000000947 -0.000000389 -0.000000058 29 6 0.000000246 0.000001145 0.000000327 30 6 0.000001246 0.000002631 0.000001213 31 6 0.000001383 0.000002341 0.000001269 32 1 0.000005579 -0.000005635 -0.000001117 33 1 0.000005895 0.000000852 0.000001263 34 1 -0.000001061 -0.000001013 -0.000000470 35 1 -0.000000044 0.000004106 0.000001485 36 1 -0.000000072 0.000003870 0.000001372 37 1 -0.000000096 0.000000973 0.000000339 38 1 -0.000000951 -0.000001865 -0.000000795 39 1 -0.000003911 -0.000005101 -0.000002423 40 1 -0.000003045 -0.000002212 -0.000001274 41 1 -0.000001788 -0.000001715 -0.000000929 42 1 0.000000132 0.000001280 0.000000428 43 1 0.000002239 0.000003827 0.000001690 44 1 0.000003506 0.000002044 0.000001254 45 1 0.000002599 0.000000003 0.000000419 46 1 -0.000004202 0.000001604 -0.000000125 47 1 -0.000004158 0.000004331 0.000000911 48 1 -0.000003460 0.000003125 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006714 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000076 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 8.32D-11 DEPred=-2.49D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17303 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.32617674D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665804D-03 Quartic linear search produced a step of -0.90388. Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 0.00000 -0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 0.00000 -0.00000 2.64303 R38 2.04122 0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 -0.00000 0.00000 2.23801 A6 1.78447 0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 0.00000 -0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 -0.00000 0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 -0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 -0.00000 0.00000 0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.518895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902075 8.102043 6.705064 2 9 0 -1.702568 11.028471 3.033276 3 9 0 2.318837 9.176371 -0.076737 4 8 0 1.178281 8.316391 4.488227 5 7 0 1.080210 11.285386 4.982145 6 7 0 2.363783 11.070260 5.335514 7 7 0 2.163362 13.021380 4.213854 8 7 0 -0.479519 7.325983 6.511633 9 7 0 3.574672 4.013503 12.030607 10 6 0 2.969196 12.138467 4.854047 11 6 0 0.981875 12.445079 4.312219 12 6 0 0.046739 10.313267 5.239723 13 6 0 0.063700 9.133608 4.237818 14 6 0 -1.257059 8.317687 4.394698 15 6 0 -1.259697 7.087761 3.486253 16 6 0 -1.426518 7.894084 5.823182 17 6 0 -2.170224 7.374759 8.071365 18 6 0 -0.876681 7.028117 7.795295 19 6 0 2.819469 4.524383 11.314606 20 6 0 0.069476 6.386037 8.712870 21 6 0 -0.207135 6.275976 10.079602 22 6 0 0.688125 5.664708 10.935350 23 6 0 1.889305 5.153243 10.433613 24 6 0 2.179051 5.260881 9.070838 25 6 0 1.273954 5.871877 8.223253 26 6 0 0.190968 9.630617 2.810351 27 6 0 1.220314 9.175153 1.993049 28 6 0 1.315269 9.632011 0.691719 29 6 0 0.419276 10.535685 0.152280 30 6 0 -0.609688 11.000314 0.959598 31 6 0 -0.701805 10.541719 2.258280 32 1 0 4.029102 12.288353 4.976033 33 1 0 0.044325 12.819359 3.936187 34 1 0 0.998551 7.859060 5.327141 35 1 0 -2.084893 8.972553 4.124021 36 1 0 -2.727217 7.231651 8.980904 37 1 0 -1.123450 6.682010 10.483720 38 1 0 0.467964 5.586161 11.989919 39 1 0 3.106854 4.864859 8.684384 40 1 0 1.491708 5.950096 7.168669 41 1 0 1.938774 8.470461 2.379787 42 1 0 0.529078 10.867694 -0.869139 43 1 0 -1.335768 11.712388 0.596533 44 1 0 -0.907782 10.831026 5.207138 45 1 0 0.197763 9.919843 6.242131 46 1 0 -0.407925 6.452242 3.720836 47 1 0 -2.174131 6.514476 3.626847 48 1 0 -1.195202 7.385561 2.441254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.625829 5.410559 0.000000 4 O 4.648614 4.215632 4.783235 0.000000 5 N 5.381516 3.407044 5.619113 3.011395 0.000000 6 N 6.198003 4.673035 5.734222 3.115623 1.348595 7 N 7.487634 4.506759 5.763458 4.814830 2.185673 8 N 2.551168 5.225250 7.393332 2.797030 4.522052 9 N 9.328763 12.570243 13.221956 9.008054 10.429930 10 C 7.361440 5.135434 5.788749 4.236681 2.076638 11 C 6.298630 3.293738 5.633370 4.137103 1.342893 12 C 3.966389 2.905168 5.892343 2.415087 1.442020 13 C 3.993401 2.856769 4.868558 1.404578 2.493484 14 C 2.844358 3.065991 5.789482 2.437135 3.822977 15 C 3.753254 3.991305 5.464714 2.908130 5.033181 16 C 1.731539 4.205255 7.104998 2.957267 4.300228 17 C 1.712111 6.241046 9.475708 4.993799 5.949925 18 C 2.538531 6.273894 8.763289 4.101124 5.465124 19 C 8.172122 11.460035 12.314801 7.979490 9.425297 20 C 3.975685 7.546531 9.492249 4.775283 6.240474 21 C 4.688787 8.629788 10.860205 6.111149 7.261922 22 C 6.060152 9.845209 11.672920 6.988352 8.196731 23 C 6.749431 10.108652 11.262217 6.771904 8.244775 24 C 6.283862 9.207835 9.951319 5.598036 7.363390 25 C 4.971695 7.898481 8.994515 4.464888 6.312558 26 C 5.203099 2.364143 3.615169 2.348882 2.871533 27 C 6.352065 3.613875 2.343239 2.639157 3.661612 28 C 7.502473 4.066980 1.343608 4.020335 4.603982 29 C 7.739054 3.611813 2.347022 4.929684 4.932188 30 C 6.831208 2.344210 3.602362 4.780324 4.372403 31 C 5.528752 1.356124 4.054720 3.668715 3.338871 32 H 8.279852 6.181719 6.175753 4.913412 3.114795 33 H 6.212972 2.659730 5.877782 4.676251 2.126067 34 H 4.143982 4.754264 5.716674 0.972230 3.444619 35 H 2.843828 2.358536 6.089396 3.348357 4.012910 36 H 2.442868 7.130219 10.549192 6.050927 6.849769 37 H 4.411149 8.645011 11.383955 6.626847 7.504299 38 H 6.754000 10.702869 12.724761 8.014617 9.053447 39 H 7.106637 9.646537 9.796292 5.765431 7.683555 40 H 4.914380 7.286616 7.974265 3.589200 5.780617 41 H 6.502120 4.497759 2.584041 2.246688 3.928511 42 H 8.763001 4.498326 2.586834 5.969253 5.892006 43 H 7.266503 2.557342 4.498978 5.744433 5.025223 44 H 3.697071 2.323004 6.408454 3.345426 2.051628 45 H 3.623216 3.890639 6.706699 2.570730 2.056936 46 H 4.224718 4.805279 5.410884 2.565149 5.211979 47 H 3.539166 4.577210 6.402263 3.902248 5.932044 48 H 4.648315 3.725413 4.679289 3.269550 5.180951 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685967 0.000000 9 N 9.802467 12.009800 7.607106 0.000000 10 C 1.318864 1.356005 6.148270 10.857471 0.000000 11 C 2.201574 1.318223 5.760055 11.721246 2.082555 12 C 2.439448 3.586973 3.289159 9.912086 3.467110 13 C 3.200928 4.418589 2.955136 9.963432 4.225023 14 C 4.644598 5.818653 2.463627 10.008933 5.715820 15 C 5.692949 6.888728 3.133426 10.287283 6.727855 16 C 4.969135 6.462689 1.301350 8.865830 6.186786 17 C 6.457463 8.095968 2.300788 7.744513 7.710882 18 C 5.734985 7.614972 1.376318 6.843998 7.039701 19 C 8.877257 11.092795 6.465356 1.159305 9.986767 20 C 6.213882 8.285728 2.455675 5.377983 7.509284 21 C 7.218113 9.248067 3.729224 4.819468 8.471382 22 C 7.961532 10.073503 4.867494 3.501174 9.170337 23 C 7.824758 10.033349 5.070903 2.586476 9.005059 24 C 6.909100 9.155102 4.228731 3.501991 8.105976 25 C 6.045656 8.245103 2.849339 4.821079 7.314065 26 C 3.629069 4.166226 4.411392 11.314352 4.264335 27 C 4.008867 4.540350 5.169764 11.529883 4.474944 28 C 4.973205 4.961101 6.512329 12.854685 5.132521 29 C 5.561725 5.071183 7.179929 13.913664 5.583691 30 C 5.291036 4.729133 6.659035 13.743786 5.410225 31 C 4.375677 4.264056 5.336795 12.506168 4.771148 32 H 2.094341 2.144582 6.878288 10.883321 1.077380 33 H 3.224491 2.146679 6.089705 12.471010 3.140215 34 H 3.489375 5.407934 1.967710 8.146236 4.735038 35 H 5.065452 5.869305 3.314983 10.914988 6.008308 36 H 7.344526 8.953407 3.340411 7.705257 8.576533 37 H 7.610622 9.502735 4.075147 5.620155 8.843975 38 H 8.828963 10.891467 5.825489 3.482318 10.005476 39 H 7.090422 9.349046 4.862103 3.484376 8.221667 40 H 5.507908 7.693186 2.492087 5.632724 6.770257 41 H 3.959282 4.911732 4.922410 10.755416 4.542907 42 H 6.473399 5.757262 8.248441 14.921764 6.350110 43 H 6.046233 5.200229 7.413644 14.632953 6.069652 44 H 3.282811 3.900794 3.764364 10.636294 4.106706 45 H 2.614777 4.194881 2.694336 8.932795 3.811812 46 H 5.622779 7.071645 2.925252 9.532095 6.709863 47 H 6.653373 7.842081 3.442710 10.484598 7.719398 48 H 5.883886 6.795919 4.133248 11.228453 6.764162 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696275 2.529090 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499575 2.477746 17 C 7.055144 4.644131 4.772845 3.903955 4.683447 18 C 6.702950 4.263317 4.239464 3.656739 4.326443 19 C 10.730685 8.837613 8.883701 8.882137 9.192041 20 C 7.543885 5.242748 5.251216 4.913001 5.438442 21 C 8.528440 6.307821 6.508906 6.130992 6.726004 22 C 9.482910 7.379745 7.568362 7.321350 7.829951 23 C 9.563774 7.549662 7.587096 7.508782 7.869206 24 C 8.700023 6.689604 6.544525 6.558750 6.808089 25 C 7.654312 5.489395 5.290302 5.200562 5.507897 26 C 3.286691 2.527580 1.516864 2.516093 3.004561 27 C 4.015945 3.635034 2.525562 3.555354 3.568938 28 C 4.597013 4.770494 3.793368 4.696421 4.573081 29 C 4.611658 5.105911 4.334036 5.072250 5.081584 30 C 3.982523 4.384336 3.832071 4.406301 4.702613 31 C 3.267449 3.082452 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120722 6.636840 7.565514 33 H 1.077258 2.824838 3.698123 4.708384 5.895263 34 H 4.697012 2.633765 1.919647 2.483458 3.013877 35 H 4.636693 2.754298 2.157624 1.089690 2.154098 36 H 7.920468 5.584588 5.822673 4.937015 5.689069 37 H 8.702459 6.484973 6.814026 6.306305 7.010545 38 H 10.308053 8.251552 8.534804 8.253746 8.806359 39 H 9.005060 7.135484 6.874224 7.026177 7.143433 40 H 7.113652 4.984579 4.556736 4.566850 4.735473 41 H 4.521896 3.892938 2.721754 3.781079 3.656001 42 H 5.435038 6.152905 5.413376 6.115620 6.037967 43 H 4.440115 5.042626 4.676277 5.094727 5.453754 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845421 4.211858 46 H 6.180241 4.173877 2.771177 2.157545 1.088315 47 H 6.752937 4.686624 3.498718 2.163836 1.088398 48 H 5.817120 4.236190 2.805021 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586432 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015636 2.496410 3.708590 1.398779 22 C 5.964569 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520974 4.937977 3.753349 2.446846 2.417524 25 C 4.140315 3.760863 2.478966 3.709557 1.398160 26 C 3.835227 6.192123 5.723858 10.261822 6.736601 27 C 4.828745 7.189095 6.532474 10.539372 7.366111 28 C 6.072043 8.467763 7.876909 11.882600 8.742265 29 C 6.522587 8.911165 8.508714 12.903262 9.519750 30 C 5.828408 8.133705 7.910524 12.685542 9.047986 31 C 4.499301 6.780696 6.560070 11.429117 7.715329 32 H 7.056278 8.494477 7.725609 10.095540 8.029939 33 H 5.475625 7.186626 7.019933 11.443299 8.012800 34 H 2.475529 4.219768 3.209166 7.091230 3.807379 35 H 2.117476 4.259313 4.326530 9.774635 5.691125 36 H 3.478770 1.076096 2.207165 6.598575 2.934007 37 H 4.825099 2.719393 2.721821 4.570813 2.155593 38 H 6.851585 5.051158 4.634887 2.667019 3.396711 39 H 6.157446 5.875623 4.619385 2.667692 3.397125 40 H 3.755724 4.031658 2.676575 4.580873 2.144142 41 H 4.849162 7.104822 6.271752 9.807045 6.924380 42 H 7.579834 9.970930 9.580759 13.925772 10.588266 43 H 6.473449 8.682422 8.600891 13.557672 9.809161 44 H 3.045362 4.662975 4.600178 9.537677 5.744834 45 H 2.630116 3.928220 3.453814 7.855846 4.313791 46 H 2.745232 4.783705 4.141568 8.473373 5.015247 47 H 2.699284 4.527012 4.395812 9.380733 5.560387 48 H 3.427760 5.713924 5.375405 10.150876 6.475463 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015866 9.054899 9.002519 7.889282 6.678360 27 C 8.708339 9.621392 9.373710 8.144679 7.051946 28 C 10.085287 11.002944 10.737475 9.490128 8.418094 29 C 10.820777 11.835256 11.697755 10.510045 9.360672 30 C 10.278905 11.387214 11.410091 10.320386 9.088986 31 C 8.922687 10.050307 10.128455 9.088318 7.828917 32 H 8.952139 9.515685 9.234376 8.341192 7.701068 33 H 8.978900 10.029546 10.217134 9.383618 8.255812 34 H 5.152253 6.030219 5.847302 4.707375 3.523096 35 H 6.801944 8.063849 8.378087 7.511906 6.140012 36 H 2.910544 4.235532 5.267108 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289019 9.090326 8.710367 7.424911 6.429675 42 H 11.895412 12.901253 12.738029 11.530911 10.401184 43 H 10.988948 12.147498 12.255269 11.215602 9.954349 44 H 6.706735 7.877193 8.208346 7.448706 6.200812 45 H 5.307343 6.353969 6.568889 5.799397 4.633472 46 H 6.364377 7.339670 7.212908 6.060884 4.841209 47 H 6.750111 7.894861 8.043416 7.082283 5.781797 48 H 7.781504 8.868930 8.852979 7.736358 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146359 5.145823 5.725067 6.274654 6.269703 33 H 3.384831 4.294061 4.722399 4.435505 3.549189 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708933 3.937826 4.876134 4.948633 4.037526 36 H 7.235092 8.257742 9.529638 9.937889 9.111975 37 H 8.324816 9.154260 10.513474 11.134157 10.469986 38 H 10.034880 10.648206 12.030634 12.830816 12.334601 39 H 8.106732 8.179953 9.477246 10.591418 10.541765 40 H 5.850905 6.104235 7.452416 8.450293 8.274849 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195363 5.173838 5.234491 4.261352 45 H 3.443953 4.433382 5.669104 6.124918 5.452023 46 H 3.360018 3.612569 4.717613 5.485741 5.324481 47 H 3.996335 4.612023 5.523577 5.913416 5.448343 48 H 2.664202 3.039447 3.796033 4.215355 3.950262 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925701 4.152312 0.000000 34 H 4.416534 5.378304 5.239262 0.000000 35 H 2.802892 7.007238 4.400768 3.492133 0.000000 36 H 7.762249 9.341149 8.022038 5.255946 5.199291 37 H 9.095768 9.397579 9.049914 5.699003 6.827645 38 H 10.983201 10.334199 10.833339 7.059759 8.936279 39 H 9.382293 8.349291 9.756973 4.968023 8.038924 40 H 7.071521 7.170740 7.728559 2.697883 5.585445 41 H 3.358203 5.068162 4.992417 3.153526 4.414108 42 H 3.376697 6.959488 5.209139 6.904070 5.946095 43 H 2.129267 6.949358 3.779329 6.532674 4.528913 44 H 2.970167 5.152672 2.544660 3.532858 2.452071 45 H 4.131225 4.678889 3.707845 2.392759 3.254883 46 H 4.353074 7.437938 6.386789 2.556859 3.053972 47 H 4.501045 8.581262 6.690948 3.842501 2.509441 48 H 3.199726 7.599725 5.770390 3.655830 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302858 4.943189 4.290755 0.000000 40 H 4.767169 4.285360 4.942160 2.466542 0.000000 41 H 8.178072 8.845875 10.140863 7.356134 5.430055 42 H 10.993071 12.212216 13.901572 11.573623 9.471842 43 H 9.607851 11.095325 13.061139 11.490816 9.186490 44 H 5.523328 6.715889 8.683743 7.987721 5.781749 45 H 4.825221 5.497294 7.203532 6.322995 4.276874 46 H 5.801285 6.804511 8.360324 6.285719 3.968414 47 H 5.430117 6.938927 8.819491 7.495913 5.128490 48 H 6.718465 8.073499 9.858040 7.989886 5.623922 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243961 4.713560 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373220 6.437551 6.187996 4.651096 4.329901 47 H 4.721972 6.817018 6.074861 4.767973 4.905315 48 H 3.317015 5.104615 4.705761 4.427635 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389739 0.0703999 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4773645756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4375173708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000029 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000003 -0.000017 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3448 3300. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000004802 0.000001695 2 9 0.000002570 0.000003750 0.000001737 3 9 -0.000002065 -0.000001717 -0.000000948 4 8 -0.000000886 -0.000000995 -0.000000526 5 7 0.000003914 -0.000001075 0.000000197 6 7 0.000003874 -0.000003147 -0.000000510 7 7 0.000006192 -0.000002613 0.000000119 8 7 -0.000001230 0.000001032 0.000000170 9 7 -0.000003356 -0.000006716 -0.000002923 10 6 0.000005381 -0.000003884 -0.000000619 11 6 0.000005542 -0.000000654 0.000000677 12 6 0.000002626 0.000000562 0.000000602 13 6 0.000000334 0.000000738 0.000000268 14 6 -0.000000939 0.000002738 0.000000841 15 6 -0.000003277 0.000002999 0.000000500 16 6 -0.000000854 0.000002651 0.000000781 17 6 -0.000000365 0.000003215 0.000001089 18 6 -0.000001009 0.000001315 0.000000331 19 6 -0.000003064 -0.000005230 -0.000002390 20 6 -0.000001493 -0.000000412 -0.000000374 21 6 -0.000000887 -0.000000246 -0.000000253 22 6 -0.000001413 -0.000001933 -0.000000929 23 6 -0.000002433 -0.000003677 -0.000001729 24 6 -0.000003075 -0.000003708 -0.000001785 25 6 -0.000002593 -0.000002192 -0.000001156 26 6 0.000000249 0.000000860 0.000000253 27 6 -0.000000977 -0.000000457 -0.000000236 28 6 -0.000000820 -0.000000422 -0.000000215 29 6 0.000000160 0.000001168 0.000000385 30 6 0.000001274 0.000002610 0.000001205 31 6 0.000001453 0.000002366 0.000001161 32 1 0.000005589 -0.000005625 -0.000001105 33 1 0.000005890 0.000000764 0.000001203 34 1 -0.000001127 -0.000001034 -0.000000494 35 1 -0.000000073 0.000004040 0.000001448 36 1 -0.000000094 0.000003863 0.000001377 37 1 -0.000000083 0.000000998 0.000000354 38 1 -0.000000958 -0.000001848 -0.000000802 39 1 -0.000003916 -0.000005105 -0.000002439 40 1 -0.000003049 -0.000002218 -0.000001264 41 1 -0.000001820 -0.000001713 -0.000000925 42 1 0.000000136 0.000001271 0.000000426 43 1 0.000002248 0.000003810 0.000001701 44 1 0.000003436 0.000001946 0.000001266 45 1 0.000002650 0.000000058 0.000000436 46 1 -0.000004202 0.000001565 -0.000000051 47 1 -0.000004156 0.000004374 0.000000849 48 1 -0.000003413 0.000003124 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000002402 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 0.000000050 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -7.37D-11 DEPred=-4.52D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.28317097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 -0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 -0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85902 -0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94172 0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 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0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.687591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102067 6.705076 2 9 0 -1.702572 11.028465 3.033267 3 9 0 2.318840 9.176362 -0.076734 4 8 0 1.178288 8.316408 4.488237 5 7 0 1.080203 11.285404 4.982136 6 7 0 2.363776 11.070288 5.335509 7 7 0 2.163349 13.021398 4.213834 8 7 0 -0.479513 7.325991 6.511641 9 7 0 3.574652 4.013446 12.030596 10 6 0 2.969185 12.138494 4.854035 11 6 0 0.981864 12.445092 4.312201 12 6 0 0.046737 10.313283 5.239719 13 6 0 0.063704 9.133618 4.237821 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259682 7.087760 3.486267 16 6 0 -1.426510 7.894096 5.823191 17 6 0 -2.170215 7.374779 8.071375 18 6 0 -0.876675 7.028128 7.795304 19 6 0 2.819454 4.524341 11.314598 20 6 0 0.069479 6.386038 8.712875 21 6 0 -0.207135 6.275966 10.079606 22 6 0 0.688119 5.664685 10.935350 23 6 0 1.889297 5.153217 10.433611 24 6 0 2.179046 5.260866 9.070837 25 6 0 1.273955 5.871875 8.223256 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220318 9.175155 1.993053 28 6 0 1.315271 9.632002 0.691720 29 6 0 0.419272 10.535667 0.152274 30 6 0 -0.609693 11.000298 0.959589 31 6 0 -0.701806 10.541713 2.258275 32 1 0 4.029090 12.288386 4.976024 33 1 0 0.044314 12.819363 3.936162 34 1 0 0.998557 7.859076 5.327151 35 1 0 -2.084888 8.972552 4.124022 36 1 0 -2.727208 7.231675 8.980915 37 1 0 -1.123449 6.682000 10.483726 38 1 0 0.467956 5.586128 11.989918 39 1 0 3.106848 4.864842 8.684381 40 1 0 1.491711 5.950102 7.168673 41 1 0 1.938782 8.470468 2.379795 42 1 0 0.529071 10.867669 -0.869148 43 1 0 -1.335777 11.712365 0.596519 44 1 0 -0.907787 10.831036 5.207131 45 1 0 0.197762 9.919865 6.242130 46 1 0 -0.407914 6.452241 3.720865 47 1 0 -2.174119 6.514478 3.626853 48 1 0 -1.195172 7.385554 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783235 0.000000 5 N 5.381505 3.407043 5.619115 3.011394 0.000000 6 N 6.197992 4.673035 5.734227 3.115623 1.348595 7 N 7.487623 4.506757 5.763459 4.814829 2.185673 8 N 2.551168 5.225253 7.393330 2.797033 4.522062 9 N 9.328763 12.570263 13.221959 9.008064 10.429978 10 C 7.361430 5.135433 5.788753 4.236680 2.076638 11 C 6.298619 3.293736 5.633370 4.137101 1.342893 12 C 3.966379 2.905168 5.892344 2.415087 1.442020 13 C 3.993396 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789480 2.437136 3.822977 15 C 3.753260 3.991305 5.464710 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993798 5.949925 18 C 2.538531 6.273898 8.763287 4.101125 5.465134 19 C 8.172122 11.460052 12.314803 7.979499 9.425341 20 C 3.975686 7.546539 9.492248 4.775286 6.240495 21 C 4.688788 8.629801 10.860206 6.111154 7.261949 22 C 6.060153 9.845225 11.672922 6.988359 8.196766 23 C 6.749431 10.108667 11.262218 6.771911 8.244812 24 C 6.283862 9.207845 9.951317 5.598042 7.363423 25 C 4.971695 7.898488 8.994512 4.464892 6.312582 26 C 5.203095 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343239 2.639158 3.661612 28 C 7.502470 4.066980 1.343607 4.020335 4.603984 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831202 2.344210 3.602362 4.780324 4.372404 31 C 5.528747 1.356124 4.054720 3.668715 3.338870 32 H 8.279841 6.181719 6.175760 4.913412 3.114795 33 H 6.212962 2.659726 5.877777 4.676247 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444623 35 H 2.843828 2.358535 6.089393 3.348357 4.012910 36 H 2.442867 7.130218 10.549190 6.050925 6.849768 37 H 4.411151 8.645026 11.383958 6.626852 7.504325 38 H 6.754001 10.702888 12.724764 8.014625 9.053485 39 H 7.106636 9.646546 9.796290 5.765438 7.683588 40 H 4.914379 7.286618 7.974260 3.589203 5.780634 41 H 6.502119 4.497759 2.584041 2.246689 3.928511 42 H 8.762996 4.498326 2.586835 5.969254 5.892009 43 H 7.266497 2.557342 4.498979 5.744434 5.025225 44 H 3.697059 2.323004 6.408456 3.345426 2.051628 45 H 3.623207 3.890638 6.706699 2.570729 2.056935 46 H 4.224715 4.805285 5.410895 2.565155 5.211983 47 H 3.539180 4.577202 6.402254 3.902251 5.932043 48 H 4.648325 3.725416 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802521 12.009860 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857532 0.000000 11 C 2.201574 1.318223 5.760066 11.721298 2.082555 12 C 2.439447 3.586973 3.289169 9.912120 3.467110 13 C 3.200928 4.418588 2.955140 9.963446 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715820 15 C 5.692949 6.888726 3.133417 10.287261 6.727854 16 C 4.969135 6.462689 1.301350 8.865830 6.186786 17 C 6.457463 8.095969 2.300788 7.744513 7.710881 18 C 5.734995 7.614982 1.376318 6.843998 7.039712 19 C 8.877306 11.092849 6.465356 1.159306 9.986822 20 C 6.213904 8.285751 2.455675 5.377983 7.509307 21 C 7.218141 9.248098 3.729225 4.819468 8.471412 22 C 7.961569 10.073545 4.867495 3.501175 9.170379 23 C 7.824800 10.033394 5.070903 2.586476 9.005105 24 C 6.909137 9.155140 4.228731 3.501991 8.106016 25 C 6.045683 8.245130 2.849338 4.821079 7.314094 26 C 3.629070 4.166224 4.411394 11.314364 4.264335 27 C 4.008870 4.540348 5.169764 11.529891 4.474945 28 C 4.973209 4.961102 6.512328 12.854691 5.132524 29 C 5.561730 5.071186 7.179929 13.913674 5.583696 30 C 5.291039 4.729135 6.659036 13.743800 5.410229 31 C 4.375678 4.264055 5.336797 12.506183 4.771149 32 H 2.094341 2.144582 6.878298 10.883388 1.077380 33 H 3.224491 2.146679 6.089714 12.471059 3.140215 34 H 3.489380 5.407937 1.967711 8.146245 4.735043 35 H 5.065452 5.869304 3.314984 10.914991 6.008308 36 H 7.344525 8.953407 3.340411 7.705257 8.576532 37 H 7.610646 9.502765 4.075149 5.620155 8.844003 38 H 8.829003 10.891514 5.825490 3.482319 10.005522 39 H 7.090462 9.349085 4.862102 3.484375 8.221710 40 H 5.507930 7.693205 2.492084 5.632723 6.770279 41 H 3.959284 4.911730 4.922410 10.755420 4.542907 42 H 6.473405 5.757267 8.248441 14.921774 6.350117 43 H 6.046237 5.200232 7.413645 14.632969 6.069656 44 H 3.282811 3.900795 3.764373 10.636327 4.106706 45 H 2.614775 4.194880 2.694350 8.932833 3.811811 46 H 5.622784 7.071651 2.925234 9.532060 6.709870 47 H 6.653375 7.842077 3.442709 10.484580 7.719398 48 H 5.883877 6.795910 4.133238 11.228426 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529090 1.560367 0.000000 15 C 5.865808 3.896834 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055145 4.644131 4.772845 3.903954 4.683446 18 C 6.702960 4.263325 4.239467 3.656739 4.326436 19 C 10.730732 8.837645 8.883714 8.882136 9.192021 20 C 7.543907 5.242765 5.251223 4.913000 5.438430 21 C 8.528470 6.307842 6.508915 6.130993 6.725993 22 C 9.482949 7.379772 7.568374 7.321351 7.829936 23 C 9.563814 7.549690 7.587107 7.508782 7.869188 24 C 8.700056 6.689628 6.544534 6.558747 6.808070 25 C 7.654336 5.489413 5.290308 5.200559 5.507881 26 C 3.286689 2.527580 1.516864 2.516092 3.004561 27 C 4.015943 3.635034 2.525562 3.555353 3.568936 28 C 4.597012 4.770495 3.793368 4.696419 4.573078 29 C 4.611659 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824837 3.698120 4.708382 5.895259 34 H 4.697015 2.633768 1.919647 2.483456 3.013872 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920469 5.584587 5.822672 4.937015 5.689068 37 H 8.702488 6.484994 6.814036 6.306308 7.010537 38 H 10.308095 8.251581 8.534817 8.253748 8.806344 39 H 9.005094 7.135508 6.874232 7.026173 7.143412 40 H 7.113668 4.984592 4.556739 4.566845 4.735456 41 H 4.521894 3.892938 2.721754 3.781078 3.655999 42 H 5.435040 6.152906 5.413376 6.115617 6.037963 43 H 4.440117 5.042627 4.676277 5.094725 5.453752 44 H 2.641375 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845422 4.211858 46 H 6.180245 4.173880 2.771183 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817113 4.236185 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723860 10.261833 6.736605 27 C 4.828744 7.189094 6.532474 10.539379 7.366112 28 C 6.072041 8.467761 7.876909 11.882606 8.742266 29 C 6.522585 8.911163 8.508714 12.903271 9.519752 30 C 5.828405 8.133703 7.910526 12.685555 9.047990 31 C 4.499300 6.780695 6.560072 11.429131 7.715334 32 H 7.056278 8.494476 7.725619 10.095600 8.029963 33 H 5.475624 7.186628 7.019943 11.443344 8.012821 34 H 2.475527 4.219766 3.209166 7.091238 3.807382 35 H 2.117476 4.259314 4.326531 9.774638 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144141 41 H 4.849162 7.104820 6.271752 9.807049 6.924380 42 H 7.579831 9.970927 9.580758 13.925780 10.588268 43 H 6.473447 8.682420 8.600893 13.557687 9.809167 44 H 3.045361 4.662974 4.600186 9.537708 5.744850 45 H 2.630117 3.928221 3.453825 7.855882 4.313812 46 H 2.745225 4.783693 4.141550 8.473340 5.015222 47 H 2.699289 4.527020 4.395814 9.380717 5.560382 48 H 3.427760 5.713925 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002528 7.889288 6.678364 27 C 8.708344 9.621398 9.373715 8.144682 7.051947 28 C 10.085291 11.002949 10.737480 9.490129 8.418094 29 C 10.820784 11.835264 11.697762 10.510048 9.360673 30 C 10.278914 11.387225 11.410101 10.320392 9.088989 31 C 8.922696 10.050319 10.128466 9.088325 7.828922 32 H 8.952170 9.515728 9.234425 8.341235 7.701098 33 H 8.978929 10.029583 10.217172 9.383648 8.255833 34 H 5.152258 6.030226 5.847309 4.707381 3.523101 35 H 6.801949 8.063854 8.378089 7.511906 6.140012 36 H 2.910544 4.235532 5.267108 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289021 9.090329 8.710370 7.424912 6.429674 42 H 11.895417 12.901260 12.738035 11.530914 10.401184 43 H 10.988958 12.147511 12.255281 11.215609 9.954353 44 H 6.706756 7.877219 8.208373 7.448728 6.200829 45 H 5.307369 6.354000 6.568922 5.799426 4.633495 46 H 6.364351 7.339641 7.212877 6.060853 4.841181 47 H 6.750106 7.894851 8.043403 7.082270 5.781787 48 H 7.781491 8.868912 8.852956 7.736333 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145825 5.725072 6.274661 6.269707 33 H 3.384826 4.294055 4.722394 4.435501 3.549184 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324826 9.154266 10.513480 11.134165 10.469997 38 H 10.034892 10.648214 12.030641 12.830827 12.334615 39 H 8.106737 8.179954 9.477246 10.591420 10.541770 40 H 5.850906 6.104233 7.452412 8.450289 8.274848 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173839 5.234493 4.261353 45 H 3.443953 4.433381 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485750 5.324489 47 H 3.996330 4.612017 5.523568 5.913403 5.448331 48 H 2.664195 3.039435 3.796021 4.215346 3.950258 31 32 33 34 35 31 C 0.000000 32 H 5.728735 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378309 5.239263 0.000000 35 H 2.802890 7.007238 4.400766 3.492132 0.000000 36 H 7.762248 9.341148 8.022039 5.255944 5.199292 37 H 9.095780 9.397606 9.049944 5.699007 6.827652 38 H 10.983216 10.334246 10.833381 7.059766 8.936285 39 H 9.382300 8.349338 9.757003 4.968030 8.038923 40 H 7.071522 7.170764 7.728572 2.697886 5.585442 41 H 3.358203 5.068164 4.992412 3.153526 4.414106 42 H 3.376697 6.959497 5.209137 6.904069 5.946091 43 H 2.129267 6.949364 3.779326 6.532674 4.528910 44 H 2.970167 5.152673 2.544662 3.532860 2.452071 45 H 4.131225 4.678888 3.707846 2.392762 3.254885 46 H 4.353082 7.437945 6.386792 2.556854 3.053973 47 H 4.501036 8.581263 6.690940 3.842503 2.509436 48 H 3.199724 7.599715 5.770383 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265530 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845878 10.140867 7.356134 5.430052 42 H 10.993068 12.212223 13.901582 11.573624 9.471838 43 H 9.607849 11.095338 13.061155 11.490822 9.186489 44 H 5.523326 6.715911 8.683773 7.987742 5.781760 45 H 4.825221 5.497318 7.203565 6.323024 4.276892 46 H 5.801273 6.804489 8.360295 6.285688 3.968388 47 H 5.430125 6.938925 8.819481 7.495898 5.128481 48 H 6.718467 8.073492 9.858024 7.989858 5.623898 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655004 6.243964 4.713562 0.000000 45 H 4.477670 7.181809 6.118638 1.767398 0.000000 46 H 3.373232 6.437560 6.188003 4.651098 4.329901 47 H 4.721970 6.817003 6.074848 4.767971 4.905319 48 H 3.317000 5.104606 4.705759 4.427634 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389744 0.0703996 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768429518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4369957471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000034 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2985 2493. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000004698 0.000001709 2 9 0.000002554 0.000003796 0.000001761 3 9 -0.000002068 -0.000001711 -0.000000929 4 8 -0.000000884 -0.000001127 -0.000000456 5 7 0.000004191 -0.000001132 0.000000389 6 7 0.000003769 -0.000003057 -0.000000632 7 7 0.000006491 -0.000002375 0.000000026 8 7 -0.000001298 0.000001043 0.000000079 9 7 -0.000003364 -0.000006627 -0.000002900 10 6 0.000005211 -0.000004047 -0.000000443 11 6 0.000005359 -0.000000857 0.000000649 12 6 0.000002734 0.000000541 0.000000646 13 6 0.000000251 0.000000779 0.000000328 14 6 -0.000000875 0.000002828 0.000000859 15 6 -0.000003317 0.000002928 0.000000571 16 6 -0.000000742 0.000002559 0.000000871 17 6 -0.000000385 0.000003206 0.000001122 18 6 -0.000001082 0.000001342 0.000000255 19 6 -0.000002989 -0.000005333 -0.000002402 20 6 -0.000001545 -0.000000410 -0.000000390 21 6 -0.000000952 -0.000000321 -0.000000175 22 6 -0.000001389 -0.000001927 -0.000000889 23 6 -0.000002486 -0.000003624 -0.000001669 24 6 -0.000003079 -0.000003781 -0.000001829 25 6 -0.000002541 -0.000002180 -0.000001213 26 6 0.000000269 0.000000871 0.000000414 27 6 -0.000000875 -0.000000571 -0.000000387 28 6 -0.000000964 -0.000000320 -0.000000340 29 6 0.000000226 0.000001202 0.000000486 30 6 0.000001395 0.000002578 0.000001088 31 6 0.000001282 0.000002398 0.000001019 32 1 0.000005593 -0.000005620 -0.000001146 33 1 0.000005753 0.000000902 0.000001209 34 1 -0.000001088 -0.000000991 -0.000000600 35 1 -0.000000060 0.000004073 0.000001434 36 1 -0.000000033 0.000003899 0.000001385 37 1 -0.000000082 0.000001054 0.000000352 38 1 -0.000000950 -0.000001806 -0.000000810 39 1 -0.000003892 -0.000005082 -0.000002444 40 1 -0.000003056 -0.000002198 -0.000001288 41 1 -0.000001786 -0.000001745 -0.000000893 42 1 0.000000137 0.000001259 0.000000497 43 1 0.000002270 0.000003805 0.000001725 44 1 0.000003472 0.000001985 0.000001252 45 1 0.000002570 0.000000023 0.000000394 46 1 -0.000004199 0.000001594 -0.000000121 47 1 -0.000004137 0.000004357 0.000000907 48 1 -0.000003438 0.000003125 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000002402 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 0.000000040 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.18D-11 DEPred=-7.69D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.20178095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 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 0.000152 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.058170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102021 6.705056 2 9 0 -1.702559 11.028482 3.033289 3 9 0 2.318821 9.176367 -0.076748 4 8 0 1.178280 8.316380 4.488219 5 7 0 1.080222 11.285378 4.982141 6 7 0 2.363800 11.070244 5.335484 7 7 0 2.163369 13.021378 4.213851 8 7 0 -0.479518 7.325988 6.511636 9 7 0 3.574672 4.013526 12.030623 10 6 0 2.969210 12.138453 4.854019 11 6 0 0.981880 12.445080 4.312230 12 6 0 0.046752 10.313261 5.239725 13 6 0 0.063703 9.133605 4.237817 14 6 0 -1.257059 8.317689 4.394699 15 6 0 -1.259704 7.087765 3.486251 16 6 0 -1.426519 7.894082 5.823182 17 6 0 -2.170234 7.374736 8.071356 18 6 0 -0.876686 7.028110 7.795294 19 6 0 2.819469 4.524402 11.314618 20 6 0 0.069473 6.386036 8.712871 21 6 0 -0.207151 6.275955 10.079599 22 6 0 0.688109 5.664694 10.935351 23 6 0 1.889304 5.153256 10.433623 24 6 0 2.179063 5.260914 9.070852 25 6 0 1.273965 5.871902 8.223263 26 6 0 0.190968 9.630617 2.810351 27 6 0 1.220307 9.175150 1.993044 28 6 0 1.315259 9.632011 0.691715 29 6 0 0.419270 10.535693 0.152283 30 6 0 -0.609688 11.000326 0.959606 31 6 0 -0.701802 10.541726 2.258287 32 1 0 4.029119 12.288333 4.975987 33 1 0 0.044326 12.819369 3.936219 34 1 0 0.998552 7.859051 5.327135 35 1 0 -2.084892 8.972559 4.124024 36 1 0 -2.727231 7.231619 8.980891 37 1 0 -1.123478 6.681969 10.483712 38 1 0 0.467938 5.586131 11.989917 39 1 0 3.106879 4.864913 8.684403 40 1 0 1.491731 5.950137 7.168683 41 1 0 1.938765 8.470451 2.379776 42 1 0 0.529069 10.867705 -0.869136 43 1 0 -1.335764 11.712406 0.596547 44 1 0 -0.907768 10.831021 5.207149 45 1 0 0.197783 9.919834 6.242132 46 1 0 -0.407938 6.452239 3.720836 47 1 0 -2.174142 6.514486 3.626841 48 1 0 -1.195202 7.385566 2.441254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846122 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648621 4.215631 4.783235 0.000000 5 N 5.381538 3.407035 5.619111 3.011399 0.000000 6 N 6.198032 4.673021 5.734200 3.115619 1.348595 7 N 7.487654 4.506745 5.763463 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522048 9 N 9.328763 12.570234 13.221971 9.008058 10.429919 10 C 7.361467 5.135417 5.788732 4.236683 2.076638 11 C 6.298646 3.293729 5.633385 4.137114 1.342893 12 C 3.966409 2.905166 5.892343 2.415088 1.442020 13 C 3.993409 2.856768 4.868558 1.404578 2.493484 14 C 2.844357 3.065992 5.789480 2.437134 3.822977 15 C 3.753242 3.991309 5.464711 2.908127 5.033180 16 C 1.731540 4.205254 7.104998 2.957269 4.300232 17 C 1.712111 6.241049 9.475711 4.993807 5.949945 18 C 2.538531 6.273893 8.763293 4.101130 5.465131 19 C 8.172122 11.460026 12.314814 7.979494 9.425288 20 C 3.975685 7.546526 9.492256 4.775288 6.240475 21 C 4.688787 8.629788 10.860217 6.111161 7.261937 22 C 6.060152 9.845206 11.672934 6.988363 8.196741 23 C 6.749431 10.108645 11.262229 6.771908 8.244768 24 C 6.283863 9.207823 9.951326 5.598033 7.363368 25 C 4.971696 7.898470 8.994520 4.464883 6.312538 26 C 5.203104 2.364142 3.615168 2.348881 2.871529 27 C 6.352067 3.613875 2.343240 2.639157 3.661610 28 C 7.502474 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932181 30 C 6.831210 2.344210 3.602362 4.780324 4.372395 31 C 5.528756 1.356124 4.054720 3.668715 3.338863 32 H 8.279882 6.181701 6.175725 4.913411 3.114795 33 H 6.212982 2.659730 5.877813 4.676266 2.126067 34 H 4.143990 4.754263 5.716676 0.972230 3.444620 35 H 2.843828 2.358538 6.089393 3.348357 4.012910 36 H 2.442867 7.130224 10.549195 6.050936 6.849794 37 H 4.411148 8.645016 11.383969 6.626864 7.504329 38 H 6.753999 10.702869 12.724777 8.014631 9.053465 39 H 7.106638 9.646521 9.796298 5.765421 7.683519 40 H 4.914382 7.286601 7.974265 3.589184 5.780580 41 H 6.502122 4.497759 2.584041 2.246688 3.928513 42 H 8.763001 4.498326 2.586835 5.969253 5.892000 43 H 7.266505 2.557343 4.498979 5.744433 5.025214 44 H 3.697088 2.323004 6.408457 3.345426 2.051627 45 H 3.623246 3.890639 6.706697 2.570729 2.056937 46 H 4.224702 4.805285 5.410890 2.565148 5.211981 47 H 3.539148 4.577210 6.402258 3.902247 5.932044 48 H 4.648307 3.725420 4.679280 3.269541 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802467 12.009791 7.607107 0.000000 10 C 1.318864 1.356005 6.148271 10.857471 0.000000 11 C 2.201574 1.318223 5.760050 11.721231 2.082555 12 C 2.439448 3.586974 3.289151 9.912072 3.467110 13 C 3.200921 4.418591 2.955134 9.963430 4.225020 14 C 4.644595 5.818653 2.463628 10.008935 5.715817 15 C 5.692942 6.888729 3.133431 10.287294 6.727849 16 C 4.969142 6.462693 1.301349 8.865830 6.186792 17 C 6.457495 8.095988 2.300788 7.744513 7.710911 18 C 5.735003 7.614980 1.376318 6.843999 7.039717 19 C 8.877259 11.092788 6.465357 1.159305 9.986768 20 C 6.213895 8.285732 2.455675 5.377983 7.509296 21 C 7.218145 9.248086 3.729225 4.819467 8.471413 22 C 7.961558 10.073517 4.867495 3.501174 9.170364 23 C 7.824762 10.033345 5.070904 2.586476 9.005063 24 C 6.909082 9.155081 4.228732 3.501992 8.105959 25 C 6.045640 8.245085 2.849340 4.821079 7.314050 26 C 3.629052 4.166225 4.411391 11.314353 4.264322 27 C 4.008848 4.540354 5.169766 11.529891 4.474930 28 C 4.973182 4.961102 6.512330 12.854694 5.132502 29 C 5.561701 5.071178 7.179930 13.913669 5.583668 30 C 5.291014 4.729122 6.659034 13.743786 5.410202 31 C 4.375658 4.264047 5.336793 12.506165 4.771130 32 H 2.094341 2.144582 6.878291 10.883328 1.077380 33 H 3.224491 2.146679 6.089698 12.470990 3.140215 34 H 3.489373 5.407939 1.967712 8.146239 4.735041 35 H 5.065449 5.869303 3.314982 10.914988 6.008304 36 H 7.344565 8.953432 3.340411 7.705256 8.576569 37 H 7.610671 9.502769 4.075148 5.620154 8.844024 38 H 8.829001 10.891491 5.825490 3.482318 10.005515 39 H 7.090385 9.349009 4.862103 3.484376 8.221630 40 H 5.507868 7.693151 2.492087 5.632723 6.770220 41 H 3.959266 4.911742 4.922414 10.755428 4.542899 42 H 6.473374 5.757256 8.248442 14.921771 6.350085 43 H 6.046211 5.200214 7.413642 14.632950 6.069628 44 H 3.282812 3.900792 3.764352 10.636273 4.106706 45 H 2.614782 4.194881 2.694329 8.932776 3.811816 46 H 5.622774 7.071652 2.925256 9.532107 6.709863 47 H 6.653369 7.842080 3.442721 10.484618 7.719394 48 H 5.883869 6.795916 4.133251 11.228462 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865814 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891950 2.504109 1.499575 2.477745 17 C 7.055158 4.644146 4.772852 3.903954 4.683439 18 C 6.702952 4.263318 4.239467 3.656740 4.326443 19 C 10.730672 8.837599 8.883699 8.882139 9.192051 20 C 7.543882 5.242743 5.251217 4.913002 5.438446 21 C 8.528449 6.307827 6.508913 6.130993 6.726005 22 C 9.482915 7.379746 7.568367 7.321352 7.829955 23 C 9.563763 7.549650 7.587095 7.508784 7.869215 24 C 8.699999 6.689581 6.544518 6.558752 6.808103 25 C 7.654291 5.489373 5.290295 5.200564 5.507911 26 C 3.286698 2.527580 1.516864 2.516092 3.004562 27 C 4.015958 3.635034 2.525562 3.555352 3.568936 28 C 4.597024 4.770494 3.793368 4.696419 4.573080 29 C 4.611665 5.105910 4.334036 5.072249 5.081585 30 C 3.982523 4.384335 3.832071 4.406301 4.702615 31 C 3.267449 3.082451 2.547026 3.133514 3.707965 32 H 3.122628 4.453056 5.120716 6.636836 7.565505 33 H 1.077258 2.824839 3.698134 4.708390 5.895274 34 H 4.697017 2.633763 1.919647 2.483459 3.013878 35 H 4.636693 2.754301 2.157624 1.089691 2.154098 36 H 7.920485 5.584606 5.822681 4.937015 5.689059 37 H 8.702481 6.484991 6.814039 6.306307 7.010541 38 H 10.308064 8.251559 8.534813 8.253748 8.806360 39 H 9.005024 7.135452 6.874211 7.026178 7.143452 40 H 7.113618 4.984545 4.556721 4.566852 4.735493 41 H 4.521912 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152904 5.413376 6.115619 6.037968 43 H 4.440111 5.042624 4.676277 5.094728 5.453758 44 H 2.641370 1.086391 2.182793 2.664380 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173878 2.771179 2.157545 1.088315 47 H 6.752939 4.686626 3.498718 2.163836 1.088398 48 H 5.817124 4.236189 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714051 3.015635 2.496410 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520974 4.937978 3.753350 2.446846 2.417524 25 C 4.140316 3.760864 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723861 10.261823 6.736603 27 C 4.828745 7.189099 6.532478 10.539380 7.366116 28 C 6.072043 8.467766 7.876913 11.882609 8.742271 29 C 6.522587 8.911167 8.508716 12.903267 9.519753 30 C 5.828407 8.133707 7.910525 12.685542 9.047986 31 C 4.499301 6.780700 6.560070 11.429115 7.715328 32 H 7.056285 8.494511 7.725630 10.095549 8.029957 33 H 5.475625 7.186631 7.019929 11.443280 8.012791 34 H 2.475532 4.219777 3.209172 7.091233 3.807384 35 H 2.117476 4.259313 4.326530 9.774635 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934007 37 H 4.825100 2.719391 2.721821 4.570812 2.155593 38 H 6.851585 5.051156 4.634887 2.667019 3.396711 39 H 6.157446 5.875624 4.619385 2.667692 3.397125 40 H 3.755725 4.031661 2.676576 4.580872 2.144142 41 H 4.849163 7.104826 6.271758 9.807057 6.924388 42 H 7.579834 9.970931 9.580761 13.925778 10.588270 43 H 6.473449 8.682424 8.600891 13.557669 9.809160 44 H 3.045359 4.662983 4.600173 9.537658 5.744823 45 H 2.630123 3.928243 3.453819 7.855828 4.313786 46 H 2.745228 4.783692 4.141564 8.473384 5.015249 47 H 2.699285 4.527003 4.395816 9.380752 5.560397 48 H 3.427759 5.713918 5.375404 10.150884 6.475466 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054905 9.002521 7.889278 6.678356 27 C 8.708349 9.621403 9.373716 8.144681 7.051947 28 C 10.085297 11.002954 10.737483 9.490131 8.418096 29 C 10.820785 11.835263 11.697760 10.510045 9.360671 30 C 10.278910 11.387217 11.410091 10.320382 9.088981 31 C 8.922690 10.050310 10.128452 9.088311 7.828911 32 H 8.952180 9.515721 9.234388 8.341178 7.701055 33 H 8.978899 10.029540 10.217117 9.383592 8.255789 34 H 5.152265 6.030229 5.847306 4.707371 3.523091 35 H 6.801945 8.063849 8.378087 7.511905 6.140012 36 H 2.910542 4.235530 5.267108 5.288052 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289032 9.090340 8.710378 7.424916 6.429678 42 H 11.895419 12.901261 12.738034 11.530913 10.401184 43 H 10.988950 12.147499 12.255267 11.215596 9.954344 44 H 6.706733 7.877186 8.208329 7.448680 6.200788 45 H 5.307352 6.353970 6.568874 5.799368 4.633444 46 H 6.364374 7.339671 7.212917 6.060899 4.841222 47 H 6.750114 7.894868 8.043433 7.082309 5.781821 48 H 7.781504 8.868932 8.852985 7.736368 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146342 5.145803 5.725039 6.274622 6.269673 33 H 3.384851 4.294088 4.722428 4.435531 3.549208 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948631 4.037525 36 H 7.235098 8.257747 9.529641 9.937892 9.111979 37 H 8.324828 9.154273 10.513486 11.134167 10.469994 38 H 10.034889 10.648220 12.030647 12.830826 12.334607 39 H 8.106723 8.179951 9.477246 10.591415 10.541757 40 H 5.850895 6.104230 7.452412 8.450288 8.274841 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234494 4.261354 45 H 3.443953 4.433380 5.669103 6.124916 5.452022 46 H 3.360024 3.612574 4.717620 5.485749 5.324489 47 H 3.996333 4.612019 5.523573 5.913413 5.448341 48 H 2.664199 3.039439 3.796027 4.215354 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378306 5.239269 0.000000 35 H 2.802891 7.007234 4.400771 3.492134 0.000000 36 H 7.762253 9.341193 8.022044 5.255955 5.199291 37 H 9.095776 9.397638 9.049923 5.699019 6.827645 38 H 10.983206 10.334250 10.833338 7.059772 8.936279 39 H 9.382283 8.349254 9.756939 4.968014 8.038923 40 H 7.071510 7.170703 7.728528 2.697865 5.585446 41 H 3.358203 5.068147 4.992444 3.153528 4.414105 42 H 3.376697 6.959454 5.209165 6.904070 5.946093 43 H 2.129267 6.949328 3.779342 6.532674 4.528912 44 H 2.970168 5.152673 2.544655 3.532854 2.452073 45 H 4.131225 4.678894 3.707841 2.392755 3.254890 46 H 4.353081 7.437934 6.386805 2.556860 3.053972 47 H 4.501044 8.581256 6.690954 3.842505 2.509438 48 H 3.199730 7.599706 5.770404 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178077 8.845891 10.140880 7.356136 5.430051 42 H 10.993073 12.212226 13.901582 11.573622 9.471838 43 H 9.607854 11.095331 13.061142 11.490807 9.186481 44 H 5.523339 6.715898 8.683742 7.987687 5.781716 45 H 4.825247 5.497318 7.203540 6.322955 4.276832 46 H 5.801270 6.804503 8.360322 6.285741 3.968437 47 H 5.430105 6.938921 8.819493 7.495946 5.128524 48 H 6.718457 8.073495 9.858041 7.989901 5.623935 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243964 4.713562 0.000000 45 H 4.477670 7.181806 6.118636 1.767397 0.000000 46 H 3.373224 6.437559 6.188004 4.651096 4.329901 47 H 4.721968 6.817014 6.074860 4.767972 4.905321 48 H 3.317003 5.104614 4.705767 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703999 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4772693361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4374221328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000036 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 0.000004718 0.000001656 2 9 0.000002579 0.000003704 0.000001699 3 9 -0.000002104 -0.000001689 -0.000000901 4 8 -0.000000880 -0.000000941 -0.000000472 5 7 0.000003585 -0.000000992 0.000000205 6 7 0.000004115 -0.000003322 -0.000000294 7 7 0.000005939 -0.000002897 0.000000246 8 7 -0.000001132 0.000000952 0.000000034 9 7 -0.000003307 -0.000006736 -0.000002901 10 6 0.000005385 -0.000003557 -0.000000814 11 6 0.000005844 -0.000000427 0.000000458 12 6 0.000002656 0.000000514 0.000000587 13 6 0.000000329 0.000000597 0.000000248 14 6 -0.000000954 0.000002769 0.000000907 15 6 -0.000003341 0.000002948 0.000000396 16 6 -0.000001075 0.000002839 0.000000702 17 6 -0.000000330 0.000003363 0.000001165 18 6 -0.000001064 0.000001226 0.000000454 19 6 -0.000003110 -0.000005225 -0.000002388 20 6 -0.000001480 -0.000000382 -0.000000359 21 6 -0.000000916 -0.000000267 -0.000000250 22 6 -0.000001447 -0.000001879 -0.000000877 23 6 -0.000002407 -0.000003710 -0.000001715 24 6 -0.000003071 -0.000003754 -0.000001842 25 6 -0.000002574 -0.000002142 -0.000001173 26 6 0.000000175 0.000000928 0.000000170 27 6 -0.000001062 -0.000000402 -0.000000184 28 6 -0.000000657 -0.000000468 -0.000000341 29 6 0.000000055 0.000001190 0.000000432 30 6 0.000001218 0.000002610 0.000001291 31 6 0.000001561 0.000002309 0.000001150 32 1 0.000005539 -0.000005681 -0.000001040 33 1 0.000005946 0.000000693 0.000001218 34 1 -0.000001120 -0.000001007 -0.000000494 35 1 0.000000027 0.000004032 0.000001475 36 1 -0.000000085 0.000003872 0.000001396 37 1 -0.000000072 0.000001013 0.000000338 38 1 -0.000000947 -0.000001834 -0.000000804 39 1 -0.000003916 -0.000005141 -0.000002443 40 1 -0.000003073 -0.000002240 -0.000001290 41 1 -0.000001787 -0.000001722 -0.000000907 42 1 0.000000151 0.000001270 0.000000404 43 1 0.000002261 0.000003795 0.000001683 44 1 0.000003449 0.000001956 0.000001307 45 1 0.000002643 0.000000036 0.000000452 46 1 -0.000004187 0.000001566 -0.000000073 47 1 -0.000004123 0.000004401 0.000000873 48 1 -0.000003432 0.000003115 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000082 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.96D-11 DEPred=-1.06D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.41140640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25553 0.74447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 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0.00000 -0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 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 0.000022 0.000004 NO Predicted change in Energy=-3.245622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102051 6.705068 2 9 0 -1.702568 11.028471 3.033275 3 9 0 2.318835 9.176364 -0.076738 4 8 0 1.178285 8.316398 4.488231 5 7 0 1.080208 11.285394 4.982140 6 7 0 2.363782 11.070272 5.335506 7 7 0 2.163356 13.021390 4.213844 8 7 0 -0.479516 7.325988 6.511637 9 7 0 3.574663 4.013479 12.030603 10 6 0 2.969192 12.138479 4.854036 11 6 0 0.981869 12.445087 4.312212 12 6 0 0.046740 10.313274 5.239722 13 6 0 0.063703 9.133613 4.237820 14 6 0 -1.257055 8.317689 4.394701 15 6 0 -1.259689 7.087761 3.486260 16 6 0 -1.426515 7.894089 5.823186 17 6 0 -2.170222 7.374765 8.071368 18 6 0 -0.876679 7.028121 7.795299 19 6 0 2.819462 4.524366 11.314604 20 6 0 0.069476 6.386037 8.712872 21 6 0 -0.207137 6.275968 10.079603 22 6 0 0.688120 5.664695 10.935350 23 6 0 1.889301 5.153232 10.433613 24 6 0 2.179050 5.260878 9.070839 25 6 0 1.273955 5.871879 8.223255 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220315 9.175153 1.993050 28 6 0 1.315268 9.632006 0.691718 29 6 0 0.419273 10.535677 0.152278 30 6 0 -0.609690 11.000308 0.959595 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029099 12.288367 4.976020 33 1 0 0.044319 12.819363 3.936180 34 1 0 0.998554 7.859066 5.327145 35 1 0 -2.084890 8.972553 4.124021 36 1 0 -2.727215 7.231658 8.980907 37 1 0 -1.123453 6.682000 10.483722 38 1 0 0.467957 5.586142 11.989918 39 1 0 3.106854 4.864858 8.684384 40 1 0 1.491711 5.950104 7.168673 41 1 0 1.938776 8.470462 2.379789 42 1 0 0.529073 10.867683 -0.869143 43 1 0 -1.335771 11.712380 0.596529 44 1 0 -0.907782 10.831030 5.207138 45 1 0 0.197767 9.919853 6.242131 46 1 0 -0.407923 6.452239 3.720854 47 1 0 -2.174127 6.514480 3.626846 48 1 0 -1.195181 7.385557 2.441261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381514 3.407041 5.619114 3.011396 0.000000 6 N 6.198003 4.673031 5.734221 3.115622 1.348595 7 N 7.487632 4.506754 5.763461 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522057 9 N 9.328763 12.570250 13.221959 9.008058 10.429951 10 C 7.361440 5.135429 5.788750 4.236682 2.076638 11 C 6.298627 3.293734 5.633374 4.137104 1.342893 12 C 3.966387 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065991 5.789480 2.437135 3.822977 15 C 3.753256 3.991307 5.464710 2.908129 5.033180 16 C 1.731539 4.205254 7.104997 2.957267 4.300229 17 C 1.712111 6.241046 9.475707 4.993800 5.949929 18 C 2.538531 6.273896 8.763289 4.101126 5.465130 19 C 8.172122 11.460041 12.314803 7.979494 9.425317 20 C 3.975685 7.546533 9.492249 4.775285 6.240485 21 C 4.688788 8.629794 10.860207 6.111153 7.261938 22 C 6.060153 9.845215 11.672923 6.988357 8.196749 23 C 6.749431 10.108657 11.262219 6.771907 8.244792 24 C 6.283862 9.207837 9.951319 5.598038 7.363403 25 C 4.971695 7.898483 8.994514 4.464889 6.312568 26 C 5.203098 2.364142 3.615168 2.348882 2.871532 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932188 30 C 6.831205 2.344210 3.602362 4.780324 4.372402 31 C 5.528750 1.356124 4.054720 3.668715 3.338869 32 H 8.279852 6.181715 6.175754 4.913412 3.114795 33 H 6.212968 2.659727 5.877786 4.676252 2.126066 34 H 4.143982 4.754264 5.716674 0.972230 3.444622 35 H 2.843829 2.358537 6.089393 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050928 6.849773 37 H 4.411150 8.645018 11.383958 6.626851 7.504316 38 H 6.754000 10.702877 12.724765 8.014622 9.053468 39 H 7.106637 9.646538 9.796292 5.765432 7.683566 40 H 4.914379 7.286614 7.974263 3.589199 5.780621 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266500 2.557342 4.498978 5.744434 5.025222 44 H 3.697067 2.323004 6.408456 3.345426 2.051628 45 H 3.623217 3.890638 6.706699 2.570729 2.056936 46 H 4.224711 4.805286 5.410894 2.565153 5.211983 47 H 3.539172 4.577205 6.402254 3.902250 5.932043 48 H 4.648321 3.725418 4.679275 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685973 0.000000 9 N 9.802494 12.009828 7.607106 0.000000 10 C 1.318864 1.356005 6.148277 10.857501 0.000000 11 C 2.201574 1.318223 5.760060 11.721269 2.082555 12 C 2.439447 3.586973 3.289163 9.912099 3.467110 13 C 3.200927 4.418589 2.955138 9.963437 4.225023 14 C 4.644598 5.818653 2.463627 10.008932 5.715819 15 C 5.692948 6.888728 3.133421 10.287272 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186788 17 C 6.457469 8.095972 2.300788 7.744513 7.710887 18 C 5.734994 7.614979 1.376318 6.843998 7.039710 19 C 8.877282 11.092821 6.465356 1.159306 9.986795 20 C 6.213896 8.285741 2.455675 5.377983 7.509299 21 C 7.218132 9.248085 3.729224 4.819468 8.471402 22 C 7.961555 10.073526 4.867494 3.501175 9.170362 23 C 7.824780 10.033371 5.070903 2.586476 9.005083 24 C 6.909117 9.155119 4.228731 3.501991 8.105995 25 C 6.045669 8.245115 2.849339 4.821079 7.314079 26 C 3.629067 4.166225 4.411393 11.314357 4.264333 27 C 4.008866 4.540351 5.169764 11.529887 4.474943 28 C 4.973204 4.961103 6.512328 12.854688 5.132520 29 C 5.561723 5.071185 7.179929 13.913668 5.583690 30 C 5.291033 4.729132 6.659035 13.743792 5.410223 31 C 4.375674 4.264054 5.336795 12.506174 4.771145 32 H 2.094341 2.144582 6.878295 10.883356 1.077380 33 H 3.224491 2.146679 6.089708 12.471030 3.140215 34 H 3.489379 5.407938 1.967711 8.146240 4.735042 35 H 5.065452 5.869305 3.314983 10.914989 6.008307 36 H 7.344533 8.953411 3.340411 7.705257 8.576539 37 H 7.610641 9.502754 4.075148 5.620155 8.843996 38 H 8.828988 10.891493 5.825490 3.482319 10.005504 39 H 7.090438 9.349061 4.862102 3.484375 8.221684 40 H 5.507915 7.693192 2.492085 5.632723 6.770264 41 H 3.959281 4.911735 4.922411 10.755419 4.542907 42 H 6.473397 5.757264 8.248441 14.921769 6.350110 43 H 6.046231 5.200227 7.413644 14.632959 6.069649 44 H 3.282811 3.900794 3.764366 10.636305 4.106706 45 H 2.614777 4.194881 2.694343 8.932809 3.811812 46 H 5.622782 7.071652 2.925240 9.532075 6.709869 47 H 6.653373 7.842078 3.442713 10.484595 7.719397 48 H 5.883876 6.795912 4.133241 11.228437 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696275 2.529091 1.560367 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055147 4.644134 4.772846 3.903955 4.683445 18 C 6.702956 4.263321 4.239466 3.656739 4.326439 19 C 10.730706 8.837625 8.883706 8.882136 9.192031 20 C 7.543895 5.242755 5.251219 4.913000 5.438435 21 C 8.528456 6.307832 6.508911 6.130992 6.725998 22 C 9.482929 7.379758 7.568368 7.321350 7.829944 23 C 9.563792 7.549673 7.587100 7.508782 7.869197 24 C 8.700036 6.689612 6.544528 6.558748 6.808080 25 C 7.654321 5.489400 5.290304 5.200560 5.507890 26 C 3.286692 2.527580 1.516864 2.516092 3.004561 27 C 4.015947 3.635034 2.525562 3.555352 3.568935 28 C 4.597016 4.770495 3.793368 4.696419 4.573079 29 C 4.611661 5.105912 4.334036 5.072248 5.081582 30 C 3.982523 4.384336 3.832071 4.406300 4.702612 31 C 3.267448 3.082452 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077258 2.824838 3.698123 4.708384 5.895263 34 H 4.697015 2.633767 1.919647 2.483457 3.013873 35 H 4.636693 2.754300 2.157624 1.089690 2.154098 36 H 7.920471 5.584591 5.822674 4.937015 5.689067 37 H 8.702475 6.484985 6.814032 6.306306 7.010540 38 H 10.308074 8.251566 8.534811 8.253747 8.806351 39 H 9.005072 7.135491 6.874225 7.026175 7.143423 40 H 7.113656 4.984581 4.556735 4.566847 4.735466 41 H 4.521899 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037965 43 H 4.440115 5.042626 4.676277 5.094726 5.453754 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273562 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173879 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723859 10.261826 6.736603 27 C 4.828744 7.189095 6.532474 10.539376 7.366112 28 C 6.072041 8.467763 7.876910 11.882604 8.742267 29 C 6.522586 8.911164 8.508714 12.903267 9.519751 30 C 5.828406 8.133704 7.910525 12.685547 9.047988 31 C 4.499300 6.780696 6.560071 11.429123 7.715331 32 H 7.056280 8.494483 7.725619 10.095572 8.029955 33 H 5.475624 7.186628 7.019937 11.443318 8.012809 34 H 2.475529 4.219769 3.209167 7.091233 3.807381 35 H 2.117476 4.259314 4.326531 9.774636 5.691126 36 H 3.478770 1.076096 2.207165 6.598575 2.934008 37 H 4.825101 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875623 4.619385 2.667692 3.397125 40 H 3.755723 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104822 6.271753 9.807048 6.924381 42 H 7.579832 9.970928 9.580759 13.925776 10.588267 43 H 6.473448 8.682421 8.600892 13.557678 9.809163 44 H 3.045360 4.662976 4.600181 9.537688 5.744839 45 H 2.630118 3.928225 3.453821 7.855860 4.313801 46 H 2.745225 4.783693 4.141554 8.473354 5.015230 47 H 2.699288 4.527017 4.395816 9.380730 5.560389 48 H 3.427760 5.713924 5.375400 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054905 9.002523 7.889284 6.678361 27 C 8.708343 9.621396 9.373713 8.144680 7.051947 28 C 10.085291 11.002947 10.737478 9.490129 8.418094 29 C 10.820781 11.835260 11.697758 10.510046 9.360672 30 C 10.278910 11.387219 11.410095 10.320388 9.088986 31 C 8.922691 10.050313 10.128459 9.088320 7.828918 32 H 8.952161 9.515712 9.234403 8.341213 7.701083 33 H 8.978913 10.029562 10.217149 9.383629 8.255819 34 H 5.152257 6.030223 5.847306 4.707377 3.523097 35 H 6.801947 8.063852 8.378088 7.511906 6.140012 36 H 2.910545 4.235532 5.267108 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090329 8.710370 7.424912 6.429675 42 H 11.895415 12.901257 12.738032 11.530912 10.401184 43 H 10.988953 12.147503 12.255274 11.215604 9.954350 44 H 6.706744 7.877203 8.208356 7.448712 6.200816 45 H 5.307356 6.353984 6.568902 5.799407 4.633479 46 H 6.364360 7.339651 7.212890 6.060867 4.841192 47 H 6.750112 7.894861 8.043415 7.082283 5.781798 48 H 7.781496 8.868919 8.852965 7.736343 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146357 5.145822 5.725066 6.274652 6.269700 33 H 3.384832 4.294064 4.722403 4.435508 3.549190 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235093 8.257742 9.529637 9.937889 9.111975 37 H 8.324822 9.154265 10.513478 11.134162 10.469992 38 H 10.034887 10.648211 12.030639 12.830822 12.334608 39 H 8.106733 8.179953 9.477246 10.591418 10.541766 40 H 5.850904 6.104233 7.452414 8.450290 8.274847 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443953 4.433382 5.669105 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485751 5.324490 47 H 3.996331 4.612017 5.523569 5.913406 5.448333 48 H 2.664195 3.039435 3.796022 4.215348 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728730 0.000000 33 H 2.925700 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007238 4.400768 3.492132 0.000000 36 H 7.762249 9.341157 8.022039 5.255947 5.199292 37 H 9.095774 9.397601 9.049928 5.699007 6.827649 38 H 10.983208 10.334231 10.833358 7.059764 8.936282 39 H 9.382294 8.349311 9.756983 4.968025 8.038923 40 H 7.071520 7.170749 7.728562 2.697881 5.585444 41 H 3.358203 5.068162 4.992420 3.153526 4.414106 42 H 3.376697 6.959487 5.209143 6.904070 5.946092 43 H 2.129267 6.949355 3.779329 6.532674 4.528910 44 H 2.970167 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353082 7.437943 6.386795 2.556855 3.053972 47 H 4.501038 8.581262 6.690944 3.842503 2.509436 48 H 3.199726 7.599713 5.770388 3.655818 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265531 0.000000 38 H 4.687323 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845879 10.140867 7.356134 5.430053 42 H 10.993070 12.212220 13.901578 11.573623 9.471839 43 H 9.607850 11.095331 13.061146 11.490817 9.186488 44 H 5.523328 6.715899 8.683756 7.987725 5.781749 45 H 4.825226 5.497308 7.203548 6.323003 4.276877 46 H 5.801273 6.804495 8.360305 6.285703 3.968400 47 H 5.430122 6.938929 8.819490 7.495913 5.128492 48 H 6.718466 8.073494 9.858031 7.989869 5.623907 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437561 6.188004 4.651098 4.329901 47 H 4.721968 6.817006 6.074851 4.767971 4.905320 48 H 3.316999 5.104608 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771063416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4372591374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2790 849. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000004715 0.000001688 2 9 0.000002533 0.000003766 0.000001755 3 9 -0.000002076 -0.000001713 -0.000000924 4 8 -0.000000836 -0.000001063 -0.000000534 5 7 0.000004023 -0.000001058 0.000000280 6 7 0.000003948 -0.000003141 -0.000000477 7 7 0.000006290 -0.000002583 0.000000159 8 7 -0.000001241 0.000001021 0.000000135 9 7 -0.000003385 -0.000006661 -0.000002919 10 6 0.000005258 -0.000003928 -0.000000630 11 6 0.000005485 -0.000000650 0.000000561 12 6 0.000002659 0.000000478 0.000000586 13 6 0.000000256 0.000000694 0.000000330 14 6 -0.000000915 0.000002738 0.000000842 15 6 -0.000003330 0.000002968 0.000000525 16 6 -0.000000806 0.000002680 0.000000828 17 6 -0.000000357 0.000003274 0.000001086 18 6 -0.000001046 0.000001294 0.000000327 19 6 -0.000002949 -0.000005318 -0.000002351 20 6 -0.000001510 -0.000000393 -0.000000367 21 6 -0.000000947 -0.000000296 -0.000000254 22 6 -0.000001412 -0.000001910 -0.000000912 23 6 -0.000002483 -0.000003650 -0.000001712 24 6 -0.000003062 -0.000003749 -0.000001816 25 6 -0.000002574 -0.000002146 -0.000001178 26 6 0.000000278 0.000000855 0.000000371 27 6 -0.000000881 -0.000000526 -0.000000359 28 6 -0.000000902 -0.000000352 -0.000000265 29 6 0.000000175 0.000001168 0.000000458 30 6 0.000001364 0.000002592 0.000001108 31 6 0.000001332 0.000002457 0.000001069 32 1 0.000005577 -0.000005634 -0.000001111 33 1 0.000005825 0.000000832 0.000001231 34 1 -0.000001122 -0.000000993 -0.000000523 35 1 -0.000000041 0.000004089 0.000001449 36 1 -0.000000055 0.000003877 0.000001377 37 1 -0.000000083 0.000001010 0.000000342 38 1 -0.000000954 -0.000001836 -0.000000797 39 1 -0.000003903 -0.000005102 -0.000002438 40 1 -0.000003058 -0.000002217 -0.000001283 41 1 -0.000001794 -0.000001731 -0.000000898 42 1 0.000000137 0.000001263 0.000000472 43 1 0.000002266 0.000003798 0.000001720 44 1 0.000003420 0.000002008 0.000001260 45 1 0.000002612 0.000000012 0.000000428 46 1 -0.000004180 0.000001578 -0.000000100 47 1 -0.000004142 0.000004360 0.000000895 48 1 -0.000003439 0.000003125 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006661 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -2.14D-11 DEPred=-3.25D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-8.05168026D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82648 0.17352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 -0.00000 0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 0.00000 0.00000 2.05487 R21 2.94867 -0.00000 -0.00000 -0.00000 -0.00000 2.94867 R22 2.86646 0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 -0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 -0.00000 0.00000 0.00000 2.58390 R30 2.03353 0.00000 -0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 -0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 -0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 -0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 -0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 -0.00000 0.00000 0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A14 2.21692 0.00000 -0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93205 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 -0.00000 0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 -0.00000 0.00000 1.90094 A25 1.93944 -0.00000 -0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 -0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 -0.00000 0.00000 0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 0.00000 0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 0.00000 0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 -0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00449 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.257069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102051 6.705069 2 9 0 -1.702567 11.028472 3.033275 3 9 0 2.318832 9.176361 -0.076739 4 8 0 1.178285 8.316399 4.488231 5 7 0 1.080211 11.285396 4.982137 6 7 0 2.363786 11.070273 5.335499 7 7 0 2.163357 13.021391 4.213837 8 7 0 -0.479514 7.325992 6.511640 9 7 0 3.574659 4.013473 12.030605 10 6 0 2.969195 12.138479 4.854027 11 6 0 0.981871 12.445088 4.312209 12 6 0 0.046743 10.313276 5.239721 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259691 7.087763 3.486263 16 6 0 -1.426513 7.894092 5.823189 17 6 0 -2.170222 7.374764 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524361 11.314605 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207144 6.275956 10.079603 22 6 0 0.688113 5.664681 10.935349 23 6 0 1.889300 5.153230 10.433615 24 6 0 2.179055 5.260889 9.070844 25 6 0 1.273961 5.871891 8.223260 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220314 9.175152 1.993050 28 6 0 1.315266 9.632004 0.691718 29 6 0 0.419271 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959594 31 6 0 -0.701805 10.541717 2.258279 32 1 0 4.029102 12.288367 4.976009 33 1 0 0.044320 12.819365 3.936179 34 1 0 0.998555 7.859068 5.327146 35 1 0 -2.084889 8.972556 4.124024 36 1 0 -2.727217 7.231655 8.980907 37 1 0 -1.123465 6.681977 10.483720 38 1 0 0.467944 5.586117 11.989915 39 1 0 3.106864 4.864878 8.684390 40 1 0 1.491723 5.950126 7.168679 41 1 0 1.938775 8.470461 2.379789 42 1 0 0.529070 10.867679 -0.869145 43 1 0 -1.335773 11.712378 0.596528 44 1 0 -0.907780 10.831033 5.207138 45 1 0 0.197770 9.919856 6.242131 46 1 0 -0.407924 6.452240 3.720857 47 1 0 -2.174128 6.514483 3.626850 48 1 0 -1.195183 7.385558 2.441264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846114 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648614 4.215631 4.783235 0.000000 5 N 5.381518 3.407040 5.619114 3.011396 0.000000 6 N 6.198008 4.673030 5.734218 3.115621 1.348595 7 N 7.487636 4.506753 5.763460 4.814832 2.185673 8 N 2.551168 5.225250 7.393331 2.797032 4.522058 9 N 9.328763 12.570253 13.221962 9.008062 10.429959 10 C 7.361445 5.135428 5.788746 4.236681 2.076638 11 C 6.298631 3.293734 5.633375 4.137105 1.342893 12 C 3.966391 2.905167 5.892344 2.415087 1.442020 13 C 3.993401 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065990 5.789480 2.437135 3.822977 15 C 3.753253 3.991306 5.464710 2.908129 5.033180 16 C 1.731539 4.205254 7.104997 2.957267 4.300230 17 C 1.712111 6.241048 9.475707 4.993802 5.949934 18 C 2.538531 6.273897 8.763289 4.101127 5.465134 19 C 8.172122 11.460044 12.314806 7.979497 9.425324 20 C 3.975686 7.546535 9.492250 4.775287 6.240489 21 C 4.688788 8.629800 10.860211 6.111158 7.261951 22 C 6.060153 9.845221 11.672927 6.988362 8.196762 23 C 6.749431 10.108660 11.262221 6.771910 8.244798 24 C 6.283862 9.207836 9.951318 5.598037 7.363401 25 C 4.971695 7.898480 8.994513 4.464886 6.312563 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343239 2.639158 3.661611 28 C 7.502471 4.066980 1.343608 4.020335 4.603982 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831206 2.344210 3.602362 4.780324 4.372401 31 C 5.528751 1.356124 4.054720 3.668715 3.338868 32 H 8.279857 6.181713 6.175748 4.913411 3.114795 33 H 6.212971 2.659727 5.877789 4.676253 2.126066 34 H 4.143983 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130221 10.549192 6.050930 6.849780 37 H 4.411150 8.645028 11.383965 6.626860 7.504336 38 H 6.754000 10.702885 12.724771 8.014630 9.053487 39 H 7.106637 9.646534 9.796289 5.765428 7.683558 40 H 4.914380 7.286608 7.974258 3.589191 5.780607 41 H 6.502120 4.497759 2.584041 2.246689 3.928512 42 H 8.762998 4.498326 2.586835 5.969254 5.892006 43 H 7.266500 2.557343 4.498979 5.744434 5.025222 44 H 3.697071 2.323004 6.408457 3.345426 2.051628 45 H 3.623222 3.890639 6.706699 2.570729 2.056936 46 H 4.224709 4.805285 5.410894 2.565153 5.211983 47 H 3.539168 4.577204 6.402254 3.902250 5.932043 48 H 4.648318 3.725417 4.679275 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802504 12.009838 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857513 0.000000 11 C 2.201574 1.318223 5.760060 11.721277 2.082555 12 C 2.439447 3.586973 3.289163 9.912104 3.467110 13 C 3.200926 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287272 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186788 17 C 6.457476 8.095978 2.300788 7.744513 7.710894 18 C 5.734999 7.614983 1.376318 6.843999 7.039715 19 C 8.877291 11.092830 6.465356 1.159306 9.986805 20 C 6.213902 8.285746 2.455675 5.377983 7.509305 21 C 7.218149 9.248101 3.729225 4.819468 8.471420 22 C 7.961571 10.073542 4.867495 3.501175 9.170380 23 C 7.824788 10.033379 5.070903 2.586476 9.005092 24 C 6.909115 9.155116 4.228731 3.501991 8.105992 25 C 6.045664 8.245110 2.849338 4.821079 7.314074 26 C 3.629064 4.166224 4.411393 11.314360 4.264331 27 C 4.008862 4.540350 5.169765 11.529891 4.474940 28 C 4.973200 4.961102 6.512329 12.854692 5.132517 29 C 5.561720 5.071183 7.179929 13.913672 5.583687 30 C 5.291031 4.729131 6.659035 13.743795 5.410220 31 C 4.375671 4.264052 5.336795 12.506177 4.771142 32 H 2.094341 2.144582 6.878296 10.883369 1.077380 33 H 3.224491 2.146679 6.089709 12.471037 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869304 3.314983 10.914990 6.008306 36 H 7.344541 8.953419 3.340411 7.705257 8.576548 37 H 7.610665 9.502778 4.075150 5.620154 8.844021 38 H 8.829011 10.891516 5.825491 3.482318 10.005529 39 H 7.090428 9.349051 4.862102 3.484376 8.221674 40 H 5.507899 7.693177 2.492084 5.632723 6.770248 41 H 3.959278 4.911734 4.922411 10.755422 4.542904 42 H 6.473395 5.757263 8.248441 14.921773 6.350106 43 H 6.046229 5.200226 7.413644 14.632962 6.069647 44 H 3.282811 3.900794 3.764366 10.636309 4.106706 45 H 2.614777 4.194881 2.694343 8.932814 3.811813 46 H 5.622782 7.071652 2.925241 9.532075 6.709868 47 H 6.653373 7.842078 3.442714 10.484594 7.719396 48 H 5.883874 6.795911 4.133242 11.228437 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499574 2.477745 17 C 7.055152 4.644138 4.772848 3.903954 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730713 8.837630 8.883709 8.882137 9.192031 20 C 7.543900 5.242758 5.251221 4.913001 5.438435 21 C 8.528469 6.307842 6.508917 6.130993 6.725995 22 C 9.482943 7.379767 7.568374 7.321351 7.829941 23 C 9.563798 7.549677 7.587103 7.508782 7.869196 24 C 8.700033 6.689609 6.544527 6.558748 6.808082 25 C 7.654317 5.489396 5.290302 5.200560 5.507892 26 C 3.286692 2.527580 1.516864 2.516092 3.004561 27 C 4.015948 3.635034 2.525562 3.555352 3.568936 28 C 4.597016 4.770495 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081582 30 C 3.982523 4.384336 3.832071 4.406300 4.702611 31 C 3.267448 3.082452 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120720 6.636838 7.565511 33 H 1.077257 2.824838 3.698124 4.708384 5.895264 34 H 4.697015 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920477 5.584596 5.822676 4.937015 5.689064 37 H 8.702496 6.485001 6.814041 6.306309 7.010536 38 H 10.308094 8.251580 8.534819 8.253749 8.806348 39 H 9.005063 7.135484 6.874222 7.026174 7.143427 40 H 7.113643 4.984569 4.556728 4.566846 4.735470 41 H 4.521899 3.892938 2.721754 3.781077 3.655999 42 H 5.435042 6.152906 5.413376 6.115617 6.037964 43 H 4.440115 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845423 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429126 7.715332 32 H 7.056281 8.494490 7.725624 10.095584 8.029962 33 H 5.475625 7.186631 7.019940 11.443323 8.012812 34 H 2.475529 4.219770 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031660 2.676576 4.580872 2.144142 41 H 4.849162 7.104822 6.271754 9.807051 6.924383 42 H 7.579832 9.970929 9.580759 13.925779 10.588269 43 H 6.473448 8.682422 8.600893 13.557681 9.809165 44 H 3.045361 4.662979 4.600183 9.537692 5.744842 45 H 2.630119 3.928231 3.453824 7.855865 4.313805 46 H 2.745225 4.783691 4.141553 8.473354 5.015230 47 H 2.699288 4.527013 4.395814 9.380729 5.560387 48 H 3.427760 5.713922 5.375399 10.150861 6.475454 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015876 9.054910 9.002526 7.889283 6.678359 27 C 8.708347 9.621401 9.373715 8.144679 7.051945 28 C 10.085295 11.002952 10.737481 9.490128 8.418092 29 C 10.820786 11.835265 11.697761 10.510045 9.360670 30 C 10.278915 11.387224 11.410098 10.320387 9.088984 31 C 8.922697 10.050318 10.128462 9.088319 7.828916 32 H 8.952181 9.515732 9.234414 8.341210 7.701078 33 H 8.978925 10.029574 10.217154 9.383626 8.255815 34 H 5.152262 6.030228 5.847308 4.707376 3.523095 35 H 6.801948 8.063853 8.378089 7.511905 6.140011 36 H 2.910543 4.235531 5.267109 5.288053 4.293298 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289026 9.090334 8.710372 7.424911 6.429673 42 H 11.895420 12.901262 12.738035 11.530911 10.401182 43 H 10.988958 12.147509 12.255276 11.215603 9.954348 44 H 6.706753 7.877212 8.208359 7.448709 6.200812 45 H 5.307368 6.353995 6.568907 5.799403 4.633474 46 H 6.364356 7.339648 7.212890 6.060869 4.841195 47 H 6.750107 7.894856 8.043414 7.082286 5.781802 48 H 7.781494 8.868918 8.852965 7.736344 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146354 5.145817 5.725061 6.274648 6.269696 33 H 3.384834 4.294066 4.722405 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937825 4.876131 4.948629 4.037523 36 H 7.235094 8.257743 9.529638 9.937889 9.111976 37 H 8.324830 9.154272 10.513485 11.134170 10.470000 38 H 10.034894 10.648218 12.030645 12.830829 12.334615 39 H 8.106729 8.179949 9.477243 10.591414 10.541762 40 H 5.850897 6.104227 7.452408 8.450285 8.274841 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485750 5.324490 47 H 3.996331 4.612017 5.523569 5.913405 5.448333 48 H 2.664195 3.039435 3.796022 4.215348 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378308 5.239265 0.000000 35 H 2.802890 7.007237 4.400768 3.492132 0.000000 36 H 7.762251 9.341166 8.022044 5.255948 5.199292 37 H 9.095783 9.397629 9.049947 5.699014 6.827651 38 H 10.983216 10.334258 10.833375 7.059770 8.936284 39 H 9.382290 8.349300 9.756975 4.968021 8.038922 40 H 7.071513 7.170732 7.728550 2.697873 5.585442 41 H 3.358203 5.068158 4.992422 3.153526 4.414106 42 H 3.376697 6.959483 5.209146 6.904069 5.946092 43 H 2.129267 6.949352 3.779331 6.532674 4.528910 44 H 2.970168 5.152673 2.544660 3.532858 2.452072 45 H 4.131225 4.678890 3.707845 2.392760 3.254887 46 H 4.353082 7.437942 6.386797 2.556856 3.053972 47 H 4.501038 8.581260 6.690944 3.842504 2.509436 48 H 3.199726 7.599711 5.770389 3.655819 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265527 0.000000 38 H 4.687321 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845885 10.140874 7.356131 5.430047 42 H 10.993070 12.212228 13.901585 11.573620 9.471834 43 H 9.607851 11.095340 13.061154 11.490814 9.186482 44 H 5.523333 6.715914 8.683768 7.987719 5.781739 45 H 4.825232 5.497326 7.203563 6.322995 4.276864 46 H 5.801269 6.804490 8.360301 6.285707 3.968407 47 H 5.430117 6.938920 8.819483 7.495918 5.128500 48 H 6.718463 8.073491 9.858028 7.989872 5.623911 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181808 6.118637 1.767398 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329902 47 H 4.721969 6.817006 6.074850 4.767971 4.905320 48 H 3.317000 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769371412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370899372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000009 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 0.000004698 0.000001702 2 9 0.000002507 0.000003794 0.000001792 3 9 -0.000002125 -0.000001683 -0.000000877 4 8 -0.000000856 -0.000001071 -0.000000508 5 7 0.000003984 -0.000001177 0.000000386 6 7 0.000004064 -0.000003133 -0.000000507 7 7 0.000006347 -0.000002659 0.000000150 8 7 -0.000001233 0.000001021 -0.000000015 9 7 -0.000003406 -0.000006623 -0.000002965 10 6 0.000005118 -0.000003848 -0.000000583 11 6 0.000005615 -0.000000483 0.000000480 12 6 0.000002629 0.000000460 0.000000611 13 6 0.000000259 0.000000616 0.000000386 14 6 -0.000000903 0.000002735 0.000000913 15 6 -0.000003325 0.000002972 0.000000555 16 6 -0.000000856 0.000002649 0.000000827 17 6 -0.000000468 0.000003288 0.000001100 18 6 -0.000001097 0.000001321 0.000000340 19 6 -0.000002920 -0.000005374 -0.000002279 20 6 -0.000001493 -0.000000420 -0.000000342 21 6 -0.000000963 -0.000000299 -0.000000162 22 6 -0.000001401 -0.000001892 -0.000000901 23 6 -0.000002490 -0.000003623 -0.000001754 24 6 -0.000003082 -0.000003783 -0.000001815 25 6 -0.000002499 -0.000002192 -0.000001217 26 6 0.000000288 0.000000831 0.000000445 27 6 -0.000000781 -0.000000572 -0.000000468 28 6 -0.000000912 -0.000000326 -0.000000358 29 6 0.000000200 0.000001165 0.000000519 30 6 0.000001426 0.000002577 0.000001011 31 6 0.000001235 0.000002516 0.000000984 32 1 0.000005561 -0.000005647 -0.000001115 33 1 0.000005756 0.000000827 0.000001207 34 1 -0.000001115 -0.000000999 -0.000000546 35 1 -0.000000039 0.000004105 0.000001428 36 1 -0.000000040 0.000003891 0.000001390 37 1 -0.000000070 0.000001051 0.000000349 38 1 -0.000000942 -0.000001804 -0.000000790 39 1 -0.000003912 -0.000005114 -0.000002446 40 1 -0.000003071 -0.000002222 -0.000001298 41 1 -0.000001802 -0.000001735 -0.000000881 42 1 0.000000132 0.000001256 0.000000500 43 1 0.000002267 0.000003789 0.000001735 44 1 0.000003415 0.000002013 0.000001252 45 1 0.000002610 0.000000018 0.000000443 46 1 -0.000004183 0.000001585 -0.000000101 47 1 -0.000004129 0.000004365 0.000000891 48 1 -0.000003438 0.000003135 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006623 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.91D-11 DEPred=-2.26D-12 R= 8.46D+00 Trust test= 8.46D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.55322428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62661 R45 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.801810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902060 8.102078 6.705078 2 9 0 -1.702574 11.028460 3.033262 3 9 0 2.318851 9.176365 -0.076727 4 8 0 1.178288 8.316410 4.488242 5 7 0 1.080193 11.285406 4.982141 6 7 0 2.363765 11.070295 5.335522 7 7 0 2.163337 13.021404 4.213843 8 7 0 -0.479517 7.325983 6.511636 9 7 0 3.574657 4.013444 12.030584 10 6 0 2.969173 12.138503 4.854051 11 6 0 0.981854 12.445093 4.312203 12 6 0 0.046729 10.313282 5.239721 13 6 0 0.063703 9.133617 4.237822 14 6 0 -1.257052 8.317687 4.394701 15 6 0 -1.259675 7.087756 3.486265 16 6 0 -1.426513 7.894092 5.823188 17 6 0 -2.170212 7.374791 8.071378 18 6 0 -0.876675 7.028129 7.795302 19 6 0 2.819457 4.524338 11.314589 20 6 0 0.069479 6.386036 8.712872 21 6 0 -0.207119 6.275993 10.079608 22 6 0 0.688136 5.664711 10.935350 23 6 0 1.889299 5.153214 10.433604 24 6 0 2.179031 5.260835 9.070824 25 6 0 1.273939 5.871845 8.223245 26 6 0 0.190972 9.630618 2.810353 27 6 0 1.220323 9.175156 1.993057 28 6 0 1.315279 9.632004 0.691724 29 6 0 0.419281 10.535667 0.152276 30 6 0 -0.609688 11.000296 0.959587 31 6 0 -0.701805 10.541710 2.258273 32 1 0 4.029076 12.288400 4.976045 33 1 0 0.044304 12.819359 3.936158 34 1 0 0.998554 7.859074 5.327153 35 1 0 -2.084889 8.972546 4.124016 36 1 0 -2.727201 7.231694 8.980921 37 1 0 -1.123420 6.682052 10.483733 38 1 0 0.467986 5.586176 11.989923 39 1 0 3.106821 4.864788 8.684362 40 1 0 1.491682 5.950051 7.168658 41 1 0 1.938787 8.470470 2.379802 42 1 0 0.529082 10.867670 -0.869146 43 1 0 -1.335772 11.712362 0.596516 44 1 0 -0.907796 10.831032 5.207130 45 1 0 0.197752 9.919865 6.242132 46 1 0 -0.407909 6.452236 3.720869 47 1 0 -2.174113 6.514474 3.626845 48 1 0 -1.195158 7.385548 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846102 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648606 4.215632 4.783236 0.000000 5 N 5.381489 3.407043 5.619117 3.011394 0.000000 6 N 6.197976 4.673036 5.734233 3.115625 1.348595 7 N 7.487607 4.506757 5.763462 4.814829 2.185674 8 N 2.551168 5.225255 7.393328 2.797031 4.522066 9 N 9.328763 12.570260 13.221944 9.008054 10.429973 10 C 7.361413 5.135434 5.788760 4.236683 2.076638 11 C 6.298604 3.293735 5.633369 4.137100 1.342893 12 C 3.966364 2.905168 5.892345 2.415086 1.442020 13 C 3.993391 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065991 5.789480 2.437136 3.822977 15 C 3.753270 3.991306 5.464710 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957266 4.300226 17 C 1.712111 6.241041 9.475704 4.993792 5.949910 18 C 2.538530 6.273897 8.763284 4.101120 5.465128 19 C 8.172122 11.460051 12.314790 7.979490 9.425337 20 C 3.975685 7.546538 9.492242 4.775280 6.240490 21 C 4.688789 8.629793 10.860194 6.111140 7.261925 22 C 6.060154 9.845217 11.672908 6.988345 8.196745 23 C 6.749431 10.108666 11.262207 6.771903 8.244809 24 C 6.283861 9.207851 9.951313 5.598043 7.363439 25 C 4.971693 7.898495 8.994511 4.464896 6.312601 26 C 5.203092 2.364143 3.615169 2.348882 2.871533 27 C 6.352061 3.613876 2.343239 2.639159 3.661614 28 C 7.502469 4.066981 1.343607 4.020336 4.603986 29 C 7.739049 3.611813 2.347022 4.929685 4.932191 30 C 6.831200 2.344210 3.602362 4.780325 4.372405 31 C 5.528743 1.356125 4.054720 3.668715 3.338871 32 H 8.279824 6.181721 6.175770 4.913415 3.114795 33 H 6.212947 2.659722 5.877772 4.676244 2.126066 34 H 4.143973 4.754265 5.716673 0.972230 3.444627 35 H 2.843830 2.358536 6.089393 3.348358 4.012910 36 H 2.442868 7.130213 10.549188 6.050919 6.849750 37 H 4.411153 8.645010 11.383942 6.626832 7.504285 38 H 6.754002 10.702876 12.724747 8.014606 9.053453 39 H 7.106635 9.646557 9.796289 5.765445 7.683619 40 H 4.914376 7.286632 7.974265 3.589220 5.780674 41 H 6.502117 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586834 5.969254 5.892010 43 H 7.266495 2.557342 4.498978 5.744434 5.025225 44 H 3.697043 2.323004 6.408457 3.345426 2.051628 45 H 3.623189 3.890639 6.706700 2.570729 2.056935 46 H 4.224721 4.805288 5.410900 2.565157 5.211985 47 H 3.539197 4.577201 6.402252 3.902252 5.932043 48 H 4.648336 3.725418 4.679270 3.269536 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846377 6.685981 0.000000 9 N 9.802514 12.009855 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857525 0.000000 11 C 2.201574 1.318223 5.760069 11.721295 2.082555 12 C 2.439448 3.586973 3.289172 9.912117 3.467110 13 C 3.200930 4.418588 2.955140 9.963439 4.225025 14 C 4.644600 5.818652 2.463625 10.008928 5.715821 15 C 5.692951 6.888727 3.133412 10.287253 6.727856 16 C 4.969134 6.462688 1.301350 8.865829 6.186785 17 C 6.457446 8.095953 2.300789 7.744514 7.710864 18 C 5.734988 7.614976 1.376318 6.843998 7.039704 19 C 8.877301 11.092845 6.465354 1.159305 9.986816 20 C 6.213898 8.285747 2.455674 5.377982 7.509301 21 C 7.218112 9.248071 3.729223 4.819468 8.471382 22 C 7.961542 10.073520 4.867493 3.501175 9.170350 23 C 7.824794 10.033390 5.070902 2.586476 9.005099 24 C 6.909156 9.155159 4.228730 3.501990 8.106036 25 C 6.045705 8.245151 2.849338 4.821078 7.314116 26 C 3.629074 4.166225 4.411393 11.314356 4.264339 27 C 4.008876 4.540351 5.169763 11.529879 4.474951 28 C 4.973215 4.961105 6.512327 12.854679 5.132531 29 C 5.561734 5.071188 7.179928 13.913663 5.583701 30 C 5.291042 4.729136 6.659036 13.743793 5.410232 31 C 4.375681 4.264056 5.336797 12.506177 4.771152 32 H 2.094341 2.144582 6.878301 10.883378 1.077380 33 H 3.224491 2.146679 6.089717 12.471058 3.140215 34 H 3.489386 5.407941 1.967709 8.146237 4.735049 35 H 5.065454 5.869305 3.314984 10.914989 6.008309 36 H 7.344503 8.953386 3.340411 7.705258 8.576509 37 H 7.610599 9.502719 4.075146 5.620156 8.843953 38 H 8.828963 10.891475 5.825488 3.482319 10.005478 39 H 7.090499 9.349122 4.862102 3.484374 8.221750 40 H 5.507977 7.693248 2.492085 5.632723 6.770327 41 H 3.959290 4.911733 4.922407 10.755406 4.542914 42 H 6.473409 5.757268 8.248439 14.921762 6.350121 43 H 6.046239 5.200232 7.413646 14.632963 6.069658 44 H 3.282811 3.900795 3.764376 10.636326 4.106706 45 H 2.614774 4.194880 2.694355 8.932832 3.811811 46 H 5.622789 7.071654 2.925225 9.532047 6.709875 47 H 6.653377 7.842077 3.442706 10.484577 7.719400 48 H 5.883877 6.795909 4.133232 11.228413 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865807 3.896834 2.549846 1.529051 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477746 17 C 7.055131 4.644119 4.772839 3.903955 4.683453 18 C 6.702955 4.263320 4.239464 3.656738 4.326436 19 C 10.730730 8.837642 8.883708 8.882132 9.192013 20 C 7.543904 5.242762 5.251219 4.912998 5.438426 21 C 8.528447 6.307824 6.508903 6.130990 6.725995 22 C 9.482928 7.379757 7.568362 7.321347 7.829936 23 C 9.563812 7.549687 7.587102 7.508778 7.869181 24 C 8.700073 6.689640 6.544537 6.558745 6.808058 25 C 7.654355 5.489428 5.290314 5.200558 5.507869 26 C 3.286688 2.527581 1.516864 2.516092 3.004560 27 C 4.015943 3.635035 2.525563 3.555353 3.568936 28 C 4.597012 4.770496 3.793369 4.696419 4.573078 29 C 4.611658 5.105913 4.334036 5.072248 5.081581 30 C 3.982522 4.384337 3.832071 4.406300 4.702611 31 C 3.267446 3.082452 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120724 6.636842 7.565516 33 H 1.077258 2.824837 3.698117 4.708379 5.895256 34 H 4.697018 2.633771 1.919648 2.483455 3.013867 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920451 5.584572 5.822666 4.937016 5.689077 37 H 8.702448 6.484963 6.814017 6.306304 7.010544 38 H 10.308064 8.251558 8.534801 8.253744 8.806347 39 H 9.005125 7.135531 6.874241 7.026172 7.143395 40 H 7.113707 4.984623 4.556754 4.566845 4.735436 41 H 4.521894 3.892939 2.721754 3.781078 3.655998 42 H 5.435038 6.152907 5.413376 6.115617 6.037964 43 H 4.440115 5.042627 4.676278 5.094726 5.453753 44 H 2.641375 1.086391 2.182793 2.664380 4.134890 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180247 4.173881 2.771184 2.157545 1.088315 47 H 6.752932 4.686625 3.498717 2.163835 1.088398 48 H 5.817111 4.236184 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424278 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530882 1.466092 4.218677 0.000000 21 C 4.714051 3.015639 2.496411 3.708590 1.398779 22 C 5.964569 4.392819 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791507 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192119 5.723857 10.261826 6.736602 27 C 4.828744 7.189091 6.532471 10.539369 7.366108 28 C 6.072041 8.467760 7.876906 11.882596 8.742262 29 C 6.522585 8.911161 8.508712 12.903262 9.519748 30 C 5.828406 8.133701 7.910524 12.685548 9.047988 31 C 4.499300 6.780692 6.560070 11.429126 7.715332 32 H 7.056277 8.494458 7.725611 10.095592 8.029955 33 H 5.475622 7.186616 7.019939 11.443343 8.012819 34 H 2.475525 4.219760 3.209161 7.091231 3.807376 35 H 2.117477 4.259316 4.326532 9.774636 5.691128 36 H 3.478770 1.076096 2.207165 6.598576 2.934008 37 H 4.825100 2.719397 2.721822 4.570813 2.155593 38 H 6.851585 5.051160 4.634888 2.667019 3.396711 39 H 6.157445 5.875622 4.619385 2.667692 3.397125 40 H 3.755722 4.031656 2.676574 4.580873 2.144141 41 H 4.849161 7.104817 6.271748 9.807037 6.924374 42 H 7.579831 9.970926 9.580756 13.925770 10.588264 43 H 6.473447 8.682418 8.600892 13.557682 9.809165 44 H 3.045359 4.662962 4.600182 9.537708 5.744848 45 H 2.630115 3.928205 3.453819 7.855881 4.313809 46 H 2.745223 4.783696 4.141545 8.473327 5.015214 47 H 2.699292 4.527034 4.395819 9.380714 5.560384 48 H 3.427760 5.713931 5.375396 10.150839 6.475444 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782428 2.421227 1.397388 0.000000 25 C 2.408932 2.782371 2.404326 1.382359 0.000000 26 C 8.015863 9.054898 9.002522 7.889289 6.678367 27 C 8.708332 9.621385 9.373706 8.144680 7.051948 28 C 10.085280 11.002936 10.737471 9.490127 8.418094 29 C 10.820773 11.835252 11.697754 10.510047 9.360674 30 C 10.278904 11.387215 11.410096 10.320394 9.088992 31 C 8.922687 10.050310 10.128462 9.088329 7.828926 32 H 8.952136 9.515695 9.234418 8.341256 7.701121 33 H 8.978910 10.029566 10.217171 9.383664 8.255850 34 H 5.152244 6.030213 5.847302 4.707383 3.523104 35 H 6.801948 8.063853 8.378088 7.511906 6.140012 36 H 2.910549 4.235535 5.267109 5.288051 4.293296 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399538 2.150673 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289008 9.090315 8.710359 7.424908 6.429673 42 H 11.895407 12.901248 12.738027 11.530912 10.401185 43 H 10.988949 12.147501 12.255277 11.215612 9.954357 44 H 6.706741 7.877207 8.208373 7.448741 6.200843 45 H 5.307348 6.353983 6.568921 5.799442 4.633514 46 H 6.364349 7.339636 7.212865 6.060835 4.841162 47 H 6.750118 7.894860 8.043402 7.082259 5.781775 48 H 7.781491 8.868909 8.852946 7.736318 6.466763 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437706 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146365 5.145833 5.725081 6.274667 6.269712 33 H 3.384821 4.294051 4.722389 4.435495 3.549178 34 H 3.181955 3.591301 4.973007 5.854832 5.615100 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235087 8.257738 9.529634 9.937885 9.111971 37 H 8.324808 9.154249 10.513464 11.134150 10.469981 38 H 10.034876 10.648197 12.030624 12.830811 12.334600 39 H 8.106744 8.179957 9.477248 10.591423 10.541776 40 H 5.850918 6.104242 7.452420 8.450298 8.274858 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400836 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173840 5.234493 4.261354 45 H 3.443954 4.433383 5.669106 6.124919 5.452024 46 H 3.360031 3.612585 4.717629 5.485756 5.324494 47 H 3.996328 4.612016 5.523566 5.913401 5.448329 48 H 2.664192 3.039430 3.796018 4.215345 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728739 0.000000 33 H 2.925690 4.152312 0.000000 34 H 4.416535 5.378315 5.239264 0.000000 35 H 2.802890 7.007240 4.400764 3.492131 0.000000 36 H 7.762244 9.341123 8.022024 5.255937 5.199294 37 H 9.095764 9.397552 9.049909 5.698989 6.827649 38 H 10.983202 10.334197 10.833354 7.059750 8.936284 39 H 9.382308 8.349382 9.757031 4.968037 8.038923 40 H 7.071534 7.170814 7.728605 2.697903 5.585443 41 H 3.358203 5.068173 4.992408 3.153525 4.414105 42 H 3.376697 6.959503 5.209130 6.904069 5.946091 43 H 2.129267 6.949367 3.779320 6.532674 4.528910 44 H 2.970168 5.152673 2.544663 3.532862 2.452071 45 H 4.131226 4.678887 3.707847 2.392766 3.254886 46 H 4.353086 7.437951 6.386791 2.556849 3.053973 47 H 4.501034 8.581266 6.690936 3.842500 2.509434 48 H 3.199725 7.599716 5.770378 3.655809 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265539 0.000000 38 H 4.687328 2.449923 0.000000 39 H 6.302857 4.943190 4.290755 0.000000 40 H 4.767167 4.285360 4.942161 2.466542 0.000000 41 H 8.178067 8.845861 10.140849 7.356135 5.430060 42 H 10.993067 12.212208 13.901566 11.573627 9.471845 43 H 9.607846 11.095323 13.061141 11.490830 9.186499 44 H 5.523311 6.715882 8.683753 7.987764 5.781787 45 H 4.825202 5.497282 7.203539 6.323050 4.276929 46 H 5.801277 6.804491 8.360293 6.285665 3.968360 47 H 5.430142 6.938945 8.819495 7.495879 5.128456 48 H 6.718476 8.073496 9.858024 7.989838 5.623877 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373235 6.437565 6.188008 4.651098 4.329901 47 H 4.721968 6.817002 6.074846 4.767970 4.905320 48 H 3.316993 5.104606 4.705761 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389741 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4771805672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4373333588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2583 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3026 764. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000169 0.000004778 0.000001686 2 9 0.000002615 0.000003744 0.000001688 3 9 -0.000001885 -0.000001796 -0.000001085 4 8 -0.000000813 -0.000001168 -0.000000590 5 7 0.000004015 -0.000000698 0.000000007 6 7 0.000003777 -0.000003122 -0.000000369 7 7 0.000006296 -0.000002419 0.000000042 8 7 -0.000001384 0.000000994 0.000000430 9 7 -0.000003399 -0.000006692 -0.000002860 10 6 0.000005450 -0.000004063 -0.000000581 11 6 0.000005229 -0.000001063 0.000000776 12 6 0.000002669 0.000000401 0.000000580 13 6 0.000000179 0.000000990 0.000000137 14 6 -0.000000883 0.000002701 0.000000669 15 6 -0.000003328 0.000002980 0.000000582 16 6 -0.000000573 0.000002589 0.000000862 17 6 -0.000000163 0.000003175 0.000001003 18 6 -0.000000922 0.000001281 0.000000322 19 6 -0.000002811 -0.000005335 -0.000002377 20 6 -0.000001542 -0.000000363 -0.000000445 21 6 -0.000000911 -0.000000284 -0.000000464 22 6 -0.000001457 -0.000001909 -0.000000917 23 6 -0.000002596 -0.000003619 -0.000001625 24 6 -0.000003046 -0.000003733 -0.000001910 25 6 -0.000002807 -0.000002054 -0.000001126 26 6 0.000000250 0.000000969 0.000000279 27 6 -0.000001054 -0.000000480 -0.000000172 28 6 -0.000001109 -0.000000304 -0.000000025 29 6 0.000000242 0.000001197 0.000000339 30 6 0.000001309 0.000002561 0.000001284 31 6 0.000001471 0.000002253 0.000001202 32 1 0.000005635 -0.000005594 -0.000001135 33 1 0.000005949 0.000000855 0.000001309 34 1 -0.000001090 -0.000001003 -0.000000511 35 1 -0.000000076 0.000004099 0.000001483 36 1 -0.000000044 0.000003892 0.000001357 37 1 -0.000000084 0.000000998 0.000000358 38 1 -0.000000944 -0.000001847 -0.000000794 39 1 -0.000003867 -0.000005107 -0.000002434 40 1 -0.000003028 -0.000002219 -0.000001240 41 1 -0.000001768 -0.000001726 -0.000000926 42 1 0.000000132 0.000001271 0.000000455 43 1 0.000002242 0.000003822 0.000001695 44 1 0.000003508 0.000002023 0.000001239 45 1 0.000002595 0.000000010 0.000000407 46 1 -0.000004190 0.000001594 -0.000000126 47 1 -0.000004168 0.000004310 0.000000914 48 1 -0.000003456 0.000003111 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000068 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 2.59D-11 DEPred=-9.80D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.42799399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 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-0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.699760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902082 8.102020 6.705057 2 9 0 -1.702560 11.028482 3.033289 3 9 0 2.318817 9.176365 -0.076750 4 8 0 1.178281 8.316383 4.488218 5 7 0 1.080226 11.285382 4.982136 6 7 0 2.363804 11.070246 5.335477 7 7 0 2.163373 13.021378 4.213840 8 7 0 -0.479514 7.325994 6.511640 9 7 0 3.574665 4.013515 12.030627 10 6 0 2.969214 12.138453 4.854007 11 6 0 0.981883 12.445082 4.312223 12 6 0 0.046755 10.313265 5.239724 13 6 0 0.063704 9.133607 4.237817 14 6 0 -1.257058 8.317692 4.394702 15 6 0 -1.259705 7.087766 3.486257 16 6 0 -1.426516 7.894086 5.823186 17 6 0 -2.170234 7.374734 8.071357 18 6 0 -0.876684 7.028112 7.795297 19 6 0 2.819464 4.524394 11.314621 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207160 6.275938 10.079599 22 6 0 0.688099 5.664675 10.935350 23 6 0 1.889302 5.153252 10.433626 24 6 0 2.179070 5.260927 9.070858 25 6 0 1.273974 5.871918 8.223269 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220306 9.175151 1.993043 28 6 0 1.315256 9.632009 0.691713 29 6 0 0.419266 10.535690 0.152280 30 6 0 -0.609691 11.000323 0.959605 31 6 0 -0.701803 10.541726 2.258287 32 1 0 4.029124 12.288332 4.975974 33 1 0 0.044329 12.819372 3.936215 34 1 0 0.998556 7.859057 5.327136 35 1 0 -2.084890 8.972561 4.124028 36 1 0 -2.727232 7.231614 8.980891 37 1 0 -1.123493 6.681939 10.483709 38 1 0 0.467920 5.586098 11.989913 39 1 0 3.106891 4.864937 8.684412 40 1 0 1.491746 5.950165 7.168692 41 1 0 1.938765 8.470453 2.379775 42 1 0 0.529063 10.867700 -0.869139 43 1 0 -1.335769 11.712402 0.596545 44 1 0 -0.907764 10.831026 5.207148 45 1 0 0.197787 9.919839 6.242130 46 1 0 -0.407937 6.452242 3.720840 47 1 0 -2.174142 6.514487 3.626850 48 1 0 -1.195207 7.385566 2.441258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846124 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648622 4.215631 4.783234 0.000000 5 N 5.381544 3.407036 5.619109 3.011399 0.000000 6 N 6.198038 4.673022 5.734197 3.115618 1.348595 7 N 7.487661 4.506746 5.763459 4.814838 2.185673 8 N 2.551169 5.225245 7.393336 2.797033 4.522048 9 N 9.328763 12.570241 13.221980 9.008066 10.429933 10 C 7.361474 5.135418 5.788727 4.236681 2.076638 11 C 6.298653 3.293731 5.633382 4.137113 1.342892 12 C 3.966415 2.905167 5.892343 2.415088 1.442021 13 C 3.993411 2.856768 4.868557 1.404578 2.493483 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753237 3.991308 5.464712 2.908127 5.033180 16 C 1.731540 4.205254 7.104998 2.957269 4.300232 17 C 1.712111 6.241051 9.475711 4.993810 5.949953 18 C 2.538531 6.273894 8.763295 4.101133 5.465136 19 C 8.172123 11.460032 12.314821 7.979501 9.425300 20 C 3.975685 7.546529 9.492259 4.775292 6.240482 21 C 4.688786 8.629796 10.860224 6.111170 7.261956 22 C 6.060152 9.845215 11.672942 6.988372 8.196760 23 C 6.749431 10.108649 11.262234 6.771914 8.244778 24 C 6.283863 9.207822 9.951328 5.598034 7.363366 25 C 4.971697 7.898468 8.994520 4.464882 6.312533 26 C 5.203105 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343240 2.639157 3.661608 28 C 7.502474 4.066980 1.343608 4.020334 4.603977 29 C 7.739055 3.611814 2.347022 4.929684 4.932181 30 C 6.831211 2.344210 3.602363 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668714 3.338863 32 H 8.279888 6.181702 6.175720 4.913409 3.114795 33 H 6.212989 2.659733 5.877813 4.676266 2.126067 34 H 4.143992 4.754263 5.716675 0.972230 3.444618 35 H 2.843827 2.358538 6.089394 3.348357 4.012910 36 H 2.442867 7.130226 10.549196 6.050939 6.849803 37 H 4.411147 8.645028 11.383978 6.626876 7.504356 38 H 6.753998 10.702881 12.724787 8.014643 9.053491 39 H 7.106639 9.646517 9.796297 5.765419 7.683510 40 H 4.914383 7.286593 7.974261 3.589176 5.780563 41 H 6.502123 4.497759 2.584041 2.246688 3.928510 42 H 8.763001 4.498326 2.586835 5.969253 5.891999 43 H 7.266506 2.557343 4.498979 5.744433 5.025214 44 H 3.697094 2.323005 6.408456 3.345427 2.051627 45 H 3.623252 3.890639 6.706696 2.570729 2.056937 46 H 4.224699 4.805284 5.410889 2.565147 5.211980 47 H 3.539141 4.577211 6.402260 3.902246 5.932044 48 H 4.648302 3.725419 4.679283 3.269543 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846364 6.685965 0.000000 9 N 9.802483 12.009808 7.607109 0.000000 10 C 1.318864 1.356005 6.148271 10.857489 0.000000 11 C 2.201574 1.318223 5.760051 11.721246 2.082555 12 C 2.439448 3.586974 3.289151 9.912081 3.467111 13 C 3.200920 4.418590 2.955135 9.963437 4.225018 14 C 4.644594 5.818652 2.463629 10.008938 5.715816 15 C 5.692941 6.888728 3.133432 10.287294 6.727848 16 C 4.969142 6.462693 1.301349 8.865831 6.186792 17 C 6.457503 8.095997 2.300788 7.744513 7.710920 18 C 5.735008 7.614986 1.376318 6.843999 7.039723 19 C 8.877272 11.092803 6.465358 1.159305 9.986784 20 C 6.213902 8.285739 2.455675 5.377983 7.509304 21 C 7.218167 9.248108 3.729225 4.819467 8.471437 22 C 7.961581 10.073540 4.867496 3.501174 9.170389 23 C 7.824774 10.033357 5.070904 2.586476 9.005076 24 C 6.909080 9.155079 4.228732 3.501992 8.105956 25 C 6.045634 8.245079 2.849339 4.821080 7.314044 26 C 3.629051 4.166223 4.411392 11.314360 4.264320 27 C 4.008845 4.540350 5.169767 11.529899 4.474926 28 C 4.973180 4.961099 6.512331 12.854702 5.132498 29 C 5.561700 5.071176 7.179931 13.913677 5.583666 30 C 5.291014 4.729122 6.659034 13.743793 5.410201 31 C 4.375658 4.264046 5.336793 12.506173 4.771129 32 H 2.094341 2.144582 6.878291 10.883348 1.077380 33 H 3.224491 2.146678 6.089698 12.471002 3.140214 34 H 3.489371 5.407937 1.967714 8.146246 4.735038 35 H 5.065449 5.869303 3.314982 10.914990 6.008304 36 H 7.344575 8.953443 3.340410 7.705255 8.576581 37 H 7.610701 9.502801 4.075150 5.620154 8.844057 38 H 8.829031 10.891523 5.825491 3.482318 10.005548 39 H 7.090374 9.348998 4.862103 3.484377 8.221617 40 H 5.507847 7.693131 2.492085 5.632724 6.770198 41 H 3.959262 4.911737 4.922415 10.755436 4.542893 42 H 6.473373 5.757254 8.248443 14.921779 6.350083 43 H 6.046212 5.200214 7.413642 14.632957 6.069628 44 H 3.282812 3.900792 3.764352 10.636282 4.106706 45 H 2.614782 4.194881 2.694328 8.932786 3.811816 46 H 5.622772 7.071649 2.925258 9.532107 6.709860 47 H 6.653368 7.842080 3.442720 10.484612 7.719393 48 H 5.883870 6.795916 4.133252 11.228463 6.764148 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696277 2.529091 1.560366 0.000000 15 C 5.865814 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055166 4.644152 4.772855 3.903954 4.683435 18 C 6.702958 4.263323 4.239470 3.656740 4.326441 19 C 10.730684 8.837608 8.883706 8.882141 9.192050 20 C 7.543889 5.242748 5.251221 4.913002 5.438444 21 C 8.528469 6.307842 6.508921 6.130995 6.726000 22 C 9.482935 7.379761 7.568376 7.321354 7.829951 23 C 9.563774 7.549658 7.587100 7.508786 7.869214 24 C 8.699997 6.689580 6.544518 6.558752 6.808105 25 C 7.654286 5.489369 5.290293 5.200563 5.507913 26 C 3.286697 2.527579 1.516863 2.516092 3.004562 27 C 4.015955 3.635033 2.525562 3.555352 3.568937 28 C 4.597022 4.770493 3.793368 4.696419 4.573081 29 C 4.611664 5.105910 4.334036 5.072249 5.081585 30 C 3.982523 4.384335 3.832070 4.406301 4.702615 31 C 3.267449 3.082451 2.547025 3.133513 3.707965 32 H 3.122628 4.453057 5.120715 6.636835 7.565504 33 H 1.077257 2.824839 3.698135 4.708391 5.895275 34 H 4.697016 2.633762 1.919647 2.483459 3.013879 35 H 4.636693 2.754301 2.157624 1.089691 2.154098 36 H 7.920495 5.584614 5.822685 4.937014 5.689054 37 H 8.702509 6.485013 6.814051 6.306309 7.010534 38 H 10.308092 8.251579 8.534824 8.253751 8.806354 39 H 9.005015 7.135445 6.874209 7.026178 7.143455 40 H 7.113601 4.984531 4.556713 4.566850 4.735498 41 H 4.521909 3.892937 2.721754 3.781077 3.655999 42 H 5.435044 6.152904 5.413375 6.115618 6.037968 43 H 4.440112 5.042625 4.676276 5.094727 5.453757 44 H 2.641370 1.086391 2.182793 2.664381 4.134891 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180249 4.173877 2.771179 2.157545 1.088315 47 H 6.752940 4.686625 3.498718 2.163836 1.088399 48 H 5.817125 4.236189 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015634 2.496410 3.708590 1.398779 22 C 5.964570 4.392816 3.763966 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192130 5.723863 10.261829 6.736606 27 C 4.828746 7.189100 6.532480 10.539386 7.366119 28 C 6.072042 8.467767 7.876914 11.882616 8.742273 29 C 6.522587 8.911168 8.508718 12.903274 9.519755 30 C 5.828407 8.133708 7.910527 12.685548 9.047989 31 C 4.499301 6.780702 6.560072 11.429121 7.715331 32 H 7.056285 8.494520 7.725636 10.095566 8.029966 33 H 5.475626 7.186638 7.019934 11.443291 8.012797 34 H 2.475533 4.219780 3.209176 7.091239 3.807388 35 H 2.117475 4.259312 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825101 2.719388 2.721821 4.570813 2.155593 38 H 6.851586 5.051155 4.634887 2.667020 3.396711 39 H 6.157446 5.875625 4.619385 2.667693 3.397125 40 H 3.755725 4.031662 2.676577 4.580873 2.144142 41 H 4.849164 7.104828 6.271760 9.807063 6.924391 42 H 7.579834 9.970932 9.580762 13.925785 10.588272 43 H 6.473449 8.682425 8.600892 13.557676 9.809163 44 H 3.045360 4.662990 4.600178 9.537666 5.744828 45 H 2.630123 3.928251 3.453824 7.855837 4.313792 46 H 2.745228 4.783690 4.141564 8.473384 5.015248 47 H 2.699283 4.526995 4.395811 9.380746 5.560391 48 H 3.427759 5.713914 5.375403 10.150885 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002526 7.889278 6.678355 27 C 8.708357 9.621411 9.373722 8.144682 7.051946 28 C 10.085304 11.002962 10.737488 9.490132 8.418095 29 C 10.820792 11.835272 11.697765 10.510046 9.360670 30 C 10.278917 11.387226 11.410096 10.320383 9.088980 31 C 8.922698 10.050318 10.128458 9.088311 7.828909 32 H 8.952204 9.515748 9.234402 8.341175 7.701049 33 H 8.978916 10.029558 10.217127 9.383591 8.255785 34 H 5.152273 6.030237 5.847311 4.707372 3.523090 35 H 6.801946 8.063851 8.378088 7.511905 6.140011 36 H 2.910540 4.235528 5.267107 5.288053 4.293299 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289039 9.090348 8.710384 7.424918 6.429678 42 H 11.895426 12.901269 12.738040 11.530914 10.401184 43 H 10.988958 12.147507 12.255272 11.215596 9.954342 44 H 6.706746 7.877199 8.208336 7.448678 6.200784 45 H 5.307368 6.353986 6.568882 5.799366 4.633439 46 H 6.364371 7.339668 7.212917 6.060902 4.841226 47 H 6.750103 7.894857 8.043427 7.082308 5.781822 48 H 7.781501 8.868929 8.852986 7.736371 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146339 5.145798 5.725034 6.274619 6.269672 33 H 3.384852 4.294088 4.722428 4.435532 3.549210 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708933 3.937825 4.876131 4.948631 4.037525 36 H 7.235100 8.257748 9.529642 9.937893 9.111980 37 H 8.324839 9.154284 10.513496 11.134178 10.470005 38 H 10.034900 10.648230 12.030657 12.830837 12.334618 39 H 8.106721 8.179949 9.477245 10.591413 10.541755 40 H 5.850888 6.104224 7.452407 8.450282 8.274835 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234493 4.261354 45 H 3.443952 4.433379 5.669102 6.124916 5.452022 46 H 3.360023 3.612574 4.717618 5.485747 5.324488 47 H 3.996334 4.612020 5.523574 5.913414 5.448342 48 H 2.664201 3.039443 3.796029 4.215355 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728710 0.000000 33 H 2.925718 4.152312 0.000000 34 H 4.416534 5.378303 5.239269 0.000000 35 H 2.802891 7.007233 4.400773 3.492134 0.000000 36 H 7.762255 9.341205 8.022054 5.255959 5.199290 37 H 9.095788 9.397673 9.049949 5.699030 6.827648 38 H 10.983218 10.334286 10.833363 7.059782 8.936282 39 H 9.382280 8.349241 9.756931 4.968011 8.038923 40 H 7.071504 7.170680 7.728513 2.697857 5.585444 41 H 3.358203 5.068141 4.992443 3.153528 4.414106 42 H 3.376697 6.959451 5.209167 6.904070 5.946093 43 H 2.129267 6.949328 3.779344 6.532674 4.528912 44 H 2.970168 5.152674 2.544656 3.532854 2.452074 45 H 4.131225 4.678894 3.707841 2.392753 3.254890 46 H 4.353080 7.437931 6.386805 2.556861 3.053972 47 H 4.501045 8.581254 6.690956 3.842505 2.509439 48 H 3.199730 7.599706 5.770407 3.655828 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178079 8.845900 10.140890 7.356134 5.430046 42 H 10.993074 12.212236 13.901593 11.573621 9.471833 43 H 9.607855 11.095342 13.061154 11.490805 9.186475 44 H 5.523347 6.715918 8.683760 7.987681 5.781704 45 H 4.825257 5.497342 7.203562 6.322947 4.276816 46 H 5.801266 6.804497 8.360318 6.285746 3.968445 47 H 5.430095 6.938906 8.819480 7.495949 5.128531 48 H 6.718452 8.073491 9.858037 7.989905 5.623941 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477668 7.181806 6.118636 1.767398 0.000000 46 H 3.373224 6.437557 6.188002 4.651096 4.329901 47 H 4.721970 6.817016 6.074861 4.767973 4.905320 48 H 3.317007 5.104615 4.705766 4.427637 4.775940 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769490232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371018215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000013 -0.000021 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2849 1481. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 0.000004688 0.000001674 2 9 0.000002539 0.000003756 0.000001775 3 9 -0.000002246 -0.000001623 -0.000000777 4 8 -0.000000989 -0.000000914 -0.000000401 5 7 0.000004047 -0.000001374 0.000000543 6 7 0.000003791 -0.000003124 -0.000000708 7 7 0.000006179 -0.000002488 0.000000020 8 7 -0.000001161 0.000000940 0.000000026 9 7 -0.000003244 -0.000006695 -0.000002914 10 6 0.000005310 -0.000003941 -0.000000437 11 6 0.000005627 -0.000000562 0.000000577 12 6 0.000002687 0.000000790 0.000000634 13 6 0.000000482 0.000000498 0.000000442 14 6 -0.000000937 0.000002826 0.000000951 15 6 -0.000003304 0.000002903 0.000000358 16 6 -0.000001058 0.000002763 0.000000750 17 6 -0.000000335 0.000003288 0.000001286 18 6 -0.000001127 0.000001329 0.000000210 19 6 -0.000003291 -0.000005214 -0.000002422 20 6 -0.000001533 -0.000000388 -0.000000374 21 6 -0.000000902 -0.000000328 -0.000000090 22 6 -0.000001403 -0.000001886 -0.000000831 23 6 -0.000002339 -0.000003699 -0.000001749 24 6 -0.000003101 -0.000003774 -0.000001815 25 6 -0.000002434 -0.000002197 -0.000001192 26 6 0.000000139 0.000000829 0.000000288 27 6 -0.000000923 -0.000000476 -0.000000345 28 6 -0.000000576 -0.000000450 -0.000000611 29 6 0.000000051 0.000001183 0.000000558 30 6 0.000001324 0.000002605 0.000001110 31 6 0.000001445 0.000002402 0.000001021 32 1 0.000005577 -0.000005642 -0.000001089 33 1 0.000005799 0.000000751 0.000001111 34 1 -0.000001111 -0.000000999 -0.000000552 35 1 0.000000009 0.000004066 0.000001434 36 1 -0.000000103 0.000003893 0.000001392 37 1 -0.000000076 0.000001038 0.000000357 38 1 -0.000000945 -0.000001811 -0.000000833 39 1 -0.000003926 -0.000005116 -0.000002443 40 1 -0.000003074 -0.000002230 -0.000001288 41 1 -0.000001809 -0.000001748 -0.000000893 42 1 0.000000148 0.000001259 0.000000454 43 1 0.000002281 0.000003789 0.000001707 44 1 0.000003456 0.000001879 0.000001319 45 1 0.000002610 0.000000060 0.000000391 46 1 -0.000004202 0.000001582 -0.000000051 47 1 -0.000004125 0.000004417 0.000000865 48 1 -0.000003432 0.000003143 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000068 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -5.46D-12 DEPred=-2.70D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-8.08579631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44216 0.55784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 0.00000 -0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 0.00000 0.00000 -0.00000 0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 -0.00000 0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 -0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 0.00000 -0.00000 0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 -0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 -0.00000 -0.00000 2.09292 A62 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A63 2.10816 -0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.653503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902068 8.102055 6.705071 2 9 0 -1.702569 11.028470 3.033273 3 9 0 2.318834 9.176362 -0.076738 4 8 0 1.178286 8.316401 4.488233 5 7 0 1.080208 11.285398 4.982137 6 7 0 2.363782 11.070277 5.335504 7 7 0 2.163355 13.021392 4.213838 8 7 0 -0.479514 7.325991 6.511640 9 7 0 3.574658 4.013467 12.030602 10 6 0 2.969192 12.138483 4.854032 11 6 0 0.981869 12.445089 4.312207 12 6 0 0.046741 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259687 7.087762 3.486263 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170220 7.374768 8.071370 18 6 0 -0.876678 7.028123 7.795301 19 6 0 2.819458 4.524357 11.314603 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207140 6.275962 10.079604 22 6 0 0.688116 5.664686 10.935349 23 6 0 1.889299 5.153227 10.433613 24 6 0 2.179051 5.260880 9.070841 25 6 0 1.273958 5.871883 8.223258 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632004 0.691718 29 6 0 0.419271 10.535673 0.152276 30 6 0 -0.609692 11.000304 0.959593 31 6 0 -0.701805 10.541716 2.258278 32 1 0 4.029098 12.288372 4.976016 33 1 0 0.044318 12.819364 3.936174 34 1 0 0.998556 7.859070 5.327147 35 1 0 -2.084889 8.972554 4.124023 36 1 0 -2.727214 7.231661 8.980909 37 1 0 -1.123457 6.681990 10.483722 38 1 0 0.467950 5.586126 11.989917 39 1 0 3.106857 4.864863 8.684386 40 1 0 1.491717 5.950114 7.168676 41 1 0 1.938777 8.470464 2.379791 42 1 0 0.529070 10.867677 -0.869146 43 1 0 -1.335774 11.712375 0.596526 44 1 0 -0.907782 10.831033 5.207136 45 1 0 0.197767 9.919858 6.242131 46 1 0 -0.407921 6.452240 3.720859 47 1 0 -2.174125 6.514481 3.626850 48 1 0 -1.195178 7.385557 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846112 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381514 3.407041 5.619115 3.011395 0.000000 6 N 6.198002 4.673032 5.734222 3.115622 1.348595 7 N 7.487632 4.506755 5.763460 4.814831 2.185673 8 N 2.551168 5.225251 7.393331 2.797032 4.522059 9 N 9.328763 12.570255 13.221961 9.008062 10.429962 10 C 7.361440 5.135430 5.788749 4.236681 2.076638 11 C 6.298627 3.293735 5.633373 4.137104 1.342893 12 C 3.966387 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856768 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753255 3.991306 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241047 9.475707 4.993800 5.949930 18 C 2.538531 6.273897 8.763289 4.101126 5.465133 19 C 8.172122 11.460045 12.314805 7.979497 9.425327 20 C 3.975685 7.546535 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860209 6.111156 7.261947 22 C 6.060153 9.845220 11.672925 6.988360 8.196760 23 C 6.749431 10.108661 11.262220 6.771910 8.244801 24 C 6.283862 9.207839 9.951318 5.598039 7.363407 25 C 4.971695 7.898483 8.994513 4.464889 6.312570 26 C 5.203098 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343239 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603983 29 C 7.739051 3.611813 2.347022 4.929685 4.932189 30 C 6.831204 2.344210 3.602362 4.780324 4.372403 31 C 5.528749 1.356124 4.054720 3.668715 3.338869 32 H 8.279852 6.181716 6.175754 4.913412 3.114795 33 H 6.212968 2.659727 5.877785 4.676251 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444622 35 H 2.843828 2.358536 6.089393 3.348357 4.012910 36 H 2.442867 7.130220 10.549191 6.050928 6.849775 37 H 4.411150 8.645024 11.383961 6.626856 7.504328 38 H 6.754000 10.702884 12.724768 8.014627 9.053482 39 H 7.106637 9.646539 9.796290 5.765432 7.683568 40 H 4.914380 7.286612 7.974260 3.589196 5.780618 41 H 6.502119 4.497759 2.584041 2.246689 3.928512 42 H 8.762997 4.498326 2.586835 5.969254 5.892008 43 H 7.266499 2.557342 4.498979 5.744434 5.025223 44 H 3.697067 2.323004 6.408457 3.345426 2.051628 45 H 3.623217 3.890638 6.706699 2.570729 2.056936 46 H 4.224711 4.805285 5.410894 2.565154 5.211983 47 H 3.539172 4.577203 6.402254 3.902250 5.932043 48 H 4.648321 3.725417 4.679274 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685974 0.000000 9 N 9.802506 12.009842 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857516 0.000000 11 C 2.201574 1.318223 5.760062 11.721281 2.082555 12 C 2.439447 3.586973 3.289165 9.912108 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225022 14 C 4.644598 5.818652 2.463627 10.008933 5.715819 15 C 5.692948 6.888727 3.133420 10.287269 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186788 17 C 6.457471 8.095974 2.300788 7.744513 7.710889 18 C 5.734997 7.614982 1.376318 6.843998 7.039713 19 C 8.877293 11.092833 6.465356 1.159306 9.986808 20 C 6.213901 8.285746 2.455675 5.377983 7.509304 21 C 7.218142 9.248097 3.729225 4.819468 8.471413 22 C 7.961567 10.073539 4.867495 3.501175 9.170376 23 C 7.824790 10.033381 5.070903 2.586476 9.005093 24 C 6.909122 9.155123 4.228731 3.501991 8.106000 25 C 6.045671 8.245117 2.849338 4.821079 7.314081 26 C 3.629067 4.166224 4.411393 11.314360 4.264333 27 C 4.008866 4.540349 5.169765 11.529890 4.474942 28 C 4.973204 4.961102 6.512328 12.854691 5.132520 29 C 5.561725 5.071184 7.179929 13.913672 5.583691 30 C 5.291034 4.729132 6.659035 13.743796 5.410223 31 C 4.375674 4.264053 5.336796 12.506178 4.771145 32 H 2.094341 2.144582 6.878296 10.883371 1.077380 33 H 3.224491 2.146679 6.089710 12.471041 3.140215 34 H 3.489379 5.407937 1.967711 8.146243 4.735042 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344535 8.953414 3.340411 7.705257 8.576541 37 H 7.610654 9.502769 4.075149 5.620155 8.844010 38 H 8.829003 10.891510 5.825490 3.482319 10.005521 39 H 7.090440 9.349063 4.862102 3.484375 8.221686 40 H 5.507911 7.693188 2.492084 5.632723 6.770261 41 H 3.959281 4.911733 4.922411 10.755421 4.542906 42 H 6.473399 5.757264 8.248441 14.921772 6.350110 43 H 6.046232 5.200228 7.413644 14.632963 6.069650 44 H 3.282811 3.900795 3.764368 10.636313 4.106706 45 H 2.614777 4.194881 2.694345 8.932818 3.811812 46 H 5.622783 7.071651 2.925239 9.532071 6.709869 47 H 6.653374 7.842078 3.442712 10.484590 7.719397 48 H 5.883875 6.795911 4.133240 11.228434 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891949 2.504107 1.499574 2.477745 17 C 7.055149 4.644135 4.772847 3.903954 4.683444 18 C 6.702959 4.263324 4.239467 3.656739 4.326437 19 C 10.730717 8.837633 8.883710 8.882136 9.192028 20 C 7.543901 5.242759 5.251221 4.913000 5.438433 21 C 8.528466 6.307839 6.508915 6.130993 6.725995 22 C 9.482941 7.379766 7.568372 7.321351 7.829940 23 C 9.563801 7.549679 7.587103 7.508782 7.869194 24 C 8.700040 6.689615 6.544529 6.558748 6.808078 25 C 7.654323 5.489402 5.290304 5.200560 5.507888 26 C 3.286691 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568936 28 C 4.597015 4.770495 3.793368 4.696419 4.573078 29 C 4.611661 5.105912 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636839 7.565512 33 H 1.077257 2.824838 3.698122 4.708383 5.895262 34 H 4.697015 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920474 5.584592 5.822675 4.937015 5.689066 37 H 8.702489 6.484995 6.814037 6.306308 7.010537 38 H 10.308090 8.251577 8.534816 8.253748 8.806348 39 H 9.005074 7.135492 6.874225 7.026174 7.143421 40 H 7.113653 4.984578 4.556733 4.566846 4.735465 41 H 4.521897 3.892938 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115617 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771182 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192124 5.723860 10.261830 6.736605 27 C 4.828744 7.189095 6.532475 10.539378 7.366113 28 C 6.072041 8.467763 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508715 12.903269 9.519752 30 C 5.828406 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780697 6.560072 11.429126 7.715332 32 H 7.056280 8.494485 7.725621 10.095586 8.029961 33 H 5.475624 7.186630 7.019940 11.443328 8.012814 34 H 2.475529 4.219769 3.209168 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031659 2.676575 4.580873 2.144142 41 H 4.849162 7.104822 6.271753 9.807050 6.924382 42 H 7.579832 9.970928 9.580759 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557682 9.809165 44 H 3.045361 4.662977 4.600183 9.537696 5.744843 45 H 2.630119 3.928227 3.453824 7.855868 4.313806 46 H 2.745225 4.783692 4.141552 8.473350 5.015227 47 H 2.699288 4.527016 4.395814 9.380726 5.560386 48 H 3.427760 5.713923 5.375399 10.150857 6.475452 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678361 27 C 8.708345 9.621399 9.373715 8.144680 7.051946 28 C 10.085293 11.002950 10.737480 9.490129 8.418093 29 C 10.820784 11.835264 11.697761 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952173 9.515726 9.234414 8.341218 7.701085 33 H 8.978923 10.029573 10.217158 9.383633 8.255821 34 H 5.152260 6.030226 5.847308 4.707378 3.523097 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910544 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289024 9.090332 8.710371 7.424912 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255277 11.215605 9.954350 44 H 6.706751 7.877212 8.208362 7.448715 6.200818 45 H 5.307365 6.353993 6.568910 5.799410 4.633481 46 H 6.364355 7.339646 7.212886 6.060864 4.841190 47 H 6.750108 7.894856 8.043411 7.082281 5.781797 48 H 7.781494 8.868916 8.852962 7.736340 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146356 5.145821 5.725066 6.274653 6.269701 33 H 3.384831 4.294062 4.722401 4.435507 3.549189 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876131 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111975 37 H 8.324827 9.154268 10.513482 11.134166 10.469997 38 H 10.034892 10.648216 12.030643 12.830827 12.334613 39 H 8.106732 8.179952 9.477245 10.591417 10.541765 40 H 5.850901 6.104230 7.452411 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717623 5.485751 5.324490 47 H 3.996330 4.612017 5.523568 5.913404 5.448332 48 H 2.664195 3.039434 3.796021 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728731 0.000000 33 H 2.925699 4.152312 0.000000 34 H 4.416534 5.378308 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341159 8.022042 5.255947 5.199292 37 H 9.095780 9.397616 9.049941 5.699011 6.827650 38 H 10.983214 10.334248 10.833372 7.059767 8.936284 39 H 9.382294 8.349313 9.756984 4.968024 8.038922 40 H 7.071517 7.170745 7.728559 2.697879 5.585442 41 H 3.358203 5.068161 4.992418 3.153526 4.414106 42 H 3.376697 6.959489 5.209143 6.904069 5.946091 43 H 2.129267 6.949356 3.779329 6.532674 4.528910 44 H 2.970168 5.152673 2.544661 3.532859 2.452072 45 H 4.131225 4.678889 3.707845 2.392761 3.254887 46 H 4.353082 7.437943 6.386795 2.556855 3.053972 47 H 4.501037 8.581261 6.690943 3.842503 2.509436 48 H 3.199725 7.599713 5.770387 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845882 10.140871 7.356133 5.430050 42 H 10.993069 12.212224 13.901583 11.573622 9.471837 43 H 9.607850 11.095337 13.061152 11.490817 9.186485 44 H 5.523330 6.715909 8.683766 7.987727 5.781747 45 H 4.825228 5.497319 7.203560 6.323005 4.276875 46 H 5.801271 6.804490 8.360300 6.285700 3.968399 47 H 5.430120 6.938923 8.819484 7.495911 5.128493 48 H 6.718465 8.073492 9.858027 7.989867 5.623906 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373231 6.437560 6.188004 4.651098 4.329901 47 H 4.721969 6.817005 6.074849 4.767971 4.905320 48 H 3.316999 5.104607 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769476338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371004295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000016 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 386. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004719 0.000001703 2 9 0.000002536 0.000003785 0.000001758 3 9 -0.000002061 -0.000001712 -0.000000939 4 8 -0.000000866 -0.000001060 -0.000000504 5 7 0.000004116 -0.000001053 0.000000308 6 7 0.000003838 -0.000003118 -0.000000562 7 7 0.000006334 -0.000002502 0.000000101 8 7 -0.000001257 0.000001013 0.000000173 9 7 -0.000003374 -0.000006645 -0.000002919 10 6 0.000005278 -0.000003972 -0.000000538 11 6 0.000005443 -0.000000766 0.000000626 12 6 0.000002710 0.000000537 0.000000608 13 6 0.000000282 0.000000663 0.000000294 14 6 -0.000000907 0.000002771 0.000000827 15 6 -0.000003336 0.000002978 0.000000542 16 6 -0.000000778 0.000002624 0.000000823 17 6 -0.000000392 0.000003243 0.000001119 18 6 -0.000000998 0.000001311 0.000000241 19 6 -0.000002994 -0.000005317 -0.000002370 20 6 -0.000001531 -0.000000404 -0.000000333 21 6 -0.000000958 -0.000000299 -0.000000276 22 6 -0.000001434 -0.000001901 -0.000000907 23 6 -0.000002427 -0.000003668 -0.000001706 24 6 -0.000003065 -0.000003757 -0.000001826 25 6 -0.000002577 -0.000002141 -0.000001177 26 6 0.000000298 0.000000854 0.000000352 27 6 -0.000000893 -0.000000534 -0.000000351 28 6 -0.000000914 -0.000000372 -0.000000237 29 6 0.000000195 0.000001192 0.000000440 30 6 0.000001343 0.000002601 0.000001118 31 6 0.000001325 0.000002427 0.000001068 32 1 0.000005578 -0.000005624 -0.000001127 33 1 0.000005806 0.000000853 0.000001214 34 1 -0.000001118 -0.000000997 -0.000000543 35 1 -0.000000048 0.000004092 0.000001447 36 1 -0.000000057 0.000003892 0.000001379 37 1 -0.000000069 0.000001015 0.000000355 38 1 -0.000000954 -0.000001830 -0.000000781 39 1 -0.000003899 -0.000005094 -0.000002438 40 1 -0.000003047 -0.000002213 -0.000001278 41 1 -0.000001803 -0.000001723 -0.000000910 42 1 0.000000137 0.000001265 0.000000466 43 1 0.000002269 0.000003798 0.000001718 44 1 0.000003407 0.000002000 0.000001256 45 1 0.000002597 0.000000005 0.000000436 46 1 -0.000004175 0.000001579 -0.000000098 47 1 -0.000004137 0.000004358 0.000000896 48 1 -0.000003442 0.000003126 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006645 RMS 0.000002401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -5.91D-12 DEPred=-2.65D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.06880513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 -0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 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2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 -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 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.803776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902081 8.102024 6.705058 2 9 0 -1.702559 11.028483 3.033289 3 9 0 2.318817 9.176362 -0.076750 4 8 0 1.178281 8.316383 4.488220 5 7 0 1.080225 11.285383 4.982136 6 7 0 2.363804 11.070248 5.335478 7 7 0 2.163371 13.021379 4.213840 8 7 0 -0.479515 7.325994 6.511640 9 7 0 3.574666 4.013513 12.030624 10 6 0 2.969213 12.138456 4.854009 11 6 0 0.981882 12.445083 4.312223 12 6 0 0.046755 10.313265 5.239724 13 6 0 0.063704 9.133608 4.237817 14 6 0 -1.257058 8.317692 4.394702 15 6 0 -1.259704 7.087767 3.486257 16 6 0 -1.426516 7.894087 5.823186 17 6 0 -2.170233 7.374737 8.071358 18 6 0 -0.876684 7.028113 7.795297 19 6 0 2.819465 4.524393 11.314620 20 6 0 0.069474 6.386037 8.712874 21 6 0 -0.207160 6.275936 10.079599 22 6 0 0.688099 5.664672 10.935349 23 6 0 1.889302 5.153250 10.433624 24 6 0 2.179071 5.260928 9.070857 25 6 0 1.273974 5.871919 8.223269 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220306 9.175149 1.993043 28 6 0 1.315257 9.632007 0.691713 29 6 0 0.419266 10.535687 0.152280 30 6 0 -0.609690 11.000322 0.959604 31 6 0 -0.701802 10.541726 2.258287 32 1 0 4.029122 12.288335 4.975976 33 1 0 0.044328 12.819371 3.936212 34 1 0 0.998554 7.859057 5.327137 35 1 0 -2.084890 8.972562 4.124028 36 1 0 -2.727231 7.231619 8.980893 37 1 0 -1.123494 6.681935 10.483709 38 1 0 0.467920 5.586093 11.989912 39 1 0 3.106892 4.864939 8.684411 40 1 0 1.491747 5.950169 7.168691 41 1 0 1.938765 8.470452 2.379776 42 1 0 0.529064 10.867697 -0.869140 43 1 0 -1.335768 11.712400 0.596544 44 1 0 -0.907765 10.831026 5.207148 45 1 0 0.197787 9.919840 6.242131 46 1 0 -0.407939 6.452241 3.720842 47 1 0 -2.174143 6.514490 3.626848 48 1 0 -1.195203 7.385567 2.441258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846123 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381542 3.407035 5.619111 3.011399 0.000000 6 N 6.198036 4.673021 5.734199 3.115619 1.348595 7 N 7.487659 4.506745 5.763461 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522050 9 N 9.328763 12.570240 13.221976 9.008064 10.429933 10 C 7.361472 5.135417 5.788730 4.236682 2.076638 11 C 6.298651 3.293729 5.633384 4.137114 1.342892 12 C 3.966413 2.905166 5.892343 2.415088 1.442020 13 C 3.993410 2.856768 4.868558 1.404578 2.493484 14 C 2.844356 3.065991 5.789480 2.437134 3.822977 15 C 3.753239 3.991308 5.464710 2.908127 5.033180 16 C 1.731539 4.205254 7.104998 2.957269 4.300233 17 C 1.712111 6.241051 9.475711 4.993809 5.949951 18 C 2.538531 6.273894 8.763294 4.101132 5.465136 19 C 8.172123 11.460032 12.314819 7.979499 9.425300 20 C 3.975686 7.546529 9.492258 4.775290 6.240482 21 C 4.688786 8.629797 10.860223 6.111169 7.261958 22 C 6.060152 9.845216 11.672940 6.988371 8.196762 23 C 6.749431 10.108649 11.262232 6.771912 8.244779 24 C 6.283863 9.207821 9.951325 5.598031 7.363366 25 C 4.971697 7.898467 8.994518 4.464880 6.312532 26 C 5.203105 2.364142 3.615168 2.348881 2.871528 27 C 6.352068 3.613875 2.343240 2.639157 3.661609 28 C 7.502473 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932182 30 C 6.831210 2.344210 3.602363 4.780324 4.372395 31 C 5.528757 1.356124 4.054720 3.668715 3.338862 32 H 8.279886 6.181701 6.175723 4.913410 3.114795 33 H 6.212986 2.659730 5.877813 4.676266 2.126067 34 H 4.143991 4.754263 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089393 3.348357 4.012909 36 H 2.442867 7.130226 10.549195 6.050938 6.849801 37 H 4.411148 8.645031 11.383978 6.626876 7.504359 38 H 6.753998 10.702882 12.724786 8.014642 9.053494 39 H 7.106639 9.646516 9.796293 5.765416 7.683509 40 H 4.914383 7.286592 7.974258 3.589173 5.780561 41 H 6.502123 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969253 5.892000 43 H 7.266505 2.557343 4.498979 5.744433 5.025214 44 H 3.697092 2.323005 6.408457 3.345426 2.051627 45 H 3.623250 3.890639 6.706697 2.570729 2.056937 46 H 4.224699 4.805285 5.410890 2.565149 5.211982 47 H 3.539144 4.577208 6.402256 3.902247 5.932043 48 H 4.648305 3.725419 4.679279 3.269541 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685966 0.000000 9 N 9.802483 12.009809 7.607108 0.000000 10 C 1.318864 1.356005 6.148273 10.857489 0.000000 11 C 2.201574 1.318223 5.760052 11.721246 2.082555 12 C 2.439448 3.586974 3.289152 9.912081 3.467110 13 C 3.200920 4.418591 2.955135 9.963436 4.225019 14 C 4.644594 5.818652 2.463629 10.008937 5.715817 15 C 5.692941 6.888728 3.133431 10.287293 6.727848 16 C 4.969143 6.462693 1.301349 8.865831 6.186793 17 C 6.457502 8.095995 2.300788 7.744513 7.710918 18 C 5.735009 7.614986 1.376318 6.843999 7.039723 19 C 8.877273 11.092804 6.465358 1.159305 9.986785 20 C 6.213903 8.285740 2.455675 5.377983 7.509305 21 C 7.218169 9.248110 3.729226 4.819468 8.471439 22 C 7.961583 10.073542 4.867496 3.501174 9.170391 23 C 7.824775 10.033358 5.070904 2.586476 9.005077 24 C 6.909080 9.155079 4.228732 3.501992 8.105956 25 C 6.045633 8.245079 2.849339 4.821080 7.314043 26 C 3.629051 4.166223 4.411392 11.314359 4.264321 27 C 4.008847 4.540352 5.169766 11.529897 4.474928 28 C 4.973182 4.961101 6.512331 12.854700 5.132500 29 C 5.561701 5.071177 7.179930 13.913675 5.583668 30 C 5.291014 4.729122 6.659034 13.743792 5.410202 31 C 4.375658 4.264046 5.336793 12.506171 4.771129 32 H 2.094341 2.144582 6.878293 10.883349 1.077380 33 H 3.224491 2.146678 6.089699 12.471003 3.140215 34 H 3.489373 5.407939 1.967712 8.146244 4.735040 35 H 5.065449 5.869302 3.314982 10.914990 6.008303 36 H 7.344573 8.953441 3.340411 7.705256 8.576578 37 H 7.610704 9.502804 4.075151 5.620154 8.844060 38 H 8.829033 10.891526 5.825492 3.482318 10.005551 39 H 7.090373 9.348997 4.862103 3.484377 8.221617 40 H 5.507846 7.693129 2.492085 5.632723 6.770196 41 H 3.959264 4.911739 4.922414 10.755433 4.542896 42 H 6.473374 5.757256 8.248442 14.921777 6.350085 43 H 6.046212 5.200214 7.413642 14.632956 6.069628 44 H 3.282812 3.900793 3.764353 10.636282 4.106706 45 H 2.614782 4.194881 2.694330 8.932786 3.811816 46 H 5.622774 7.071652 2.925256 9.532104 6.709863 47 H 6.653368 7.842079 3.442721 10.484615 7.719393 48 H 5.883868 6.795914 4.133251 11.228461 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437216 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366093 2.891951 2.504109 1.499575 2.477744 17 C 7.055164 4.644151 4.772854 3.903954 4.683436 18 C 6.702958 4.263323 4.239469 3.656740 4.326441 19 C 10.730685 8.837608 8.883705 8.882140 9.192050 20 C 7.543889 5.242749 5.251220 4.913002 5.438444 21 C 8.528471 6.307843 6.508922 6.130995 6.726000 22 C 9.482937 7.379762 7.568376 7.321354 7.829950 23 C 9.563775 7.549658 7.587099 7.508785 7.869213 24 C 8.699997 6.689579 6.544517 6.558751 6.808104 25 C 7.654285 5.489368 5.290292 5.200563 5.507912 26 C 3.286697 2.527580 1.516864 2.516092 3.004561 27 C 4.015957 3.635033 2.525562 3.555352 3.568936 28 C 4.597024 4.770494 3.793368 4.696419 4.573079 29 C 4.611665 5.105911 4.334036 5.072248 5.081584 30 C 3.982523 4.384335 3.832071 4.406300 4.702614 31 C 3.267448 3.082451 2.547026 3.133513 3.707964 32 H 3.122628 4.453056 5.120715 6.636835 7.565505 33 H 1.077257 2.824839 3.698134 4.708389 5.895273 34 H 4.697017 2.633762 1.919647 2.483459 3.013878 35 H 4.636692 2.754301 2.157624 1.089691 2.154098 36 H 7.920493 5.584612 5.822684 4.937014 5.689056 37 H 8.702512 6.485015 6.814052 6.306310 7.010535 38 H 10.308095 8.251581 8.534824 8.253751 8.806354 39 H 9.005014 7.135444 6.874207 7.026177 7.143454 40 H 7.113599 4.984529 4.556711 4.566850 4.735498 41 H 4.521910 3.892938 2.721754 3.781077 3.655998 42 H 5.435045 6.152904 5.413376 6.115618 6.037966 43 H 4.440112 5.042625 4.676277 5.094727 5.453756 44 H 2.641371 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173879 2.771180 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817122 4.236188 2.805017 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709558 1.398160 26 C 3.835227 6.192129 5.723862 10.261828 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876914 11.882614 8.742272 29 C 6.522587 8.911168 8.508717 12.903272 9.519755 30 C 5.828407 8.133708 7.910526 12.685547 9.047988 31 C 4.499301 6.780701 6.560072 11.429120 7.715330 32 H 7.056286 8.494519 7.725636 10.095568 8.029966 33 H 5.475625 7.186637 7.019934 11.443292 8.012797 34 H 2.475532 4.219779 3.209174 7.091237 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719388 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157446 5.875625 4.619386 2.667693 3.397125 40 H 3.755724 4.031663 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924390 42 H 7.579833 9.970932 9.580762 13.925783 10.588271 43 H 6.473448 8.682425 8.600892 13.557675 9.809162 44 H 3.045360 4.662988 4.600177 9.537666 5.744828 45 H 2.630124 3.928249 3.453824 7.855838 4.313793 46 H 2.745227 4.783689 4.141562 8.473381 5.015246 47 H 2.699285 4.526999 4.395814 9.380749 5.560394 48 H 3.427759 5.713915 5.375403 10.150882 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708356 9.621410 9.373720 8.144680 7.051944 28 C 10.085304 11.002961 10.737487 9.490130 8.418093 29 C 10.820792 11.835271 11.697764 10.510044 9.360668 30 C 10.278918 11.387226 11.410095 10.320381 9.088979 31 C 8.922699 10.050318 10.128457 9.088310 7.828908 32 H 8.952206 9.515750 9.234403 8.341175 7.701049 33 H 8.978918 10.029560 10.217128 9.383590 8.255784 34 H 5.152272 6.030236 5.847310 4.707370 3.523088 35 H 6.801947 8.063852 8.378088 7.511905 6.140011 36 H 2.910540 4.235529 5.267108 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289039 9.090347 8.710382 7.424915 6.429676 42 H 11.895426 12.901268 12.738038 11.530912 10.401181 43 H 10.988959 12.147508 12.255271 11.215595 9.954341 44 H 6.706748 7.877200 8.208336 7.448678 6.200783 45 H 5.307370 6.353988 6.568883 5.799366 4.633438 46 H 6.364368 7.339665 7.212915 6.060900 4.841224 47 H 6.750106 7.894860 8.043430 7.082311 5.781825 48 H 7.781500 8.868928 8.852984 7.736369 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146340 5.145800 5.725037 6.274622 6.269673 33 H 3.384850 4.294087 4.722428 4.435531 3.549208 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876131 4.948630 4.037524 36 H 7.235100 8.257748 9.529641 9.937893 9.111980 37 H 8.324840 9.154284 10.513497 11.134179 10.470006 38 H 10.034901 10.648230 12.030657 12.830837 12.334619 39 H 8.106719 8.179946 9.477242 10.591410 10.541753 40 H 5.850886 6.104221 7.452404 8.450279 8.274832 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360024 3.612575 4.717620 5.485748 5.324489 47 H 3.996332 4.612018 5.523571 5.913410 5.448338 48 H 2.664199 3.039439 3.796025 4.215352 3.950263 31 32 33 34 35 31 C 0.000000 32 H 5.728711 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378305 5.239269 0.000000 35 H 2.802891 7.007233 4.400770 3.492134 0.000000 36 H 7.762255 9.341202 8.022052 5.255957 5.199290 37 H 9.095789 9.397675 9.049952 5.699030 6.827650 38 H 10.983218 10.334289 10.833366 7.059781 8.936283 39 H 9.382278 8.349240 9.756929 4.968009 8.038922 40 H 7.071501 7.170679 7.728511 2.697854 5.585443 41 H 3.358203 5.068144 4.992443 3.153528 4.414106 42 H 3.376697 6.959454 5.209166 6.904070 5.946092 43 H 2.129267 6.949328 3.779343 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532854 2.452073 45 H 4.131225 4.678894 3.707841 2.392754 3.254890 46 H 4.353081 7.437934 6.386805 2.556861 3.053972 47 H 4.501042 8.581255 6.690953 3.842506 2.509437 48 H 3.199728 7.599704 5.770403 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265520 0.000000 38 H 4.687317 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178078 8.845900 10.140889 7.356131 5.430043 42 H 10.993073 12.212236 13.901593 11.573618 9.471830 43 H 9.607855 11.095344 13.061155 11.490802 9.186472 44 H 5.523345 6.715920 8.683762 7.987679 5.781702 45 H 4.825255 5.497345 7.203564 6.322946 4.276814 46 H 5.801266 6.804495 8.360315 6.285744 3.968444 47 H 5.430099 6.938909 8.819482 7.495952 5.128535 48 H 6.718454 8.073491 9.858036 7.989903 5.623939 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373225 6.437558 6.188003 4.651096 4.329902 47 H 4.721968 6.817011 6.074857 4.767972 4.905321 48 H 3.317003 5.104612 4.705764 4.427636 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769791901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371319875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000012 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3557 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2848 1476. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004708 0.000001680 2 9 0.000002559 0.000003746 0.000001751 3 9 -0.000002156 -0.000001670 -0.000000855 4 8 -0.000000924 -0.000000979 -0.000000457 5 7 0.000003928 -0.000001230 0.000000411 6 7 0.000003863 -0.000003133 -0.000000559 7 7 0.000006180 -0.000002537 0.000000095 8 7 -0.000001201 0.000000954 0.000000131 9 7 -0.000003279 -0.000006705 -0.000002891 10 6 0.000005343 -0.000003915 -0.000000558 11 6 0.000005571 -0.000000628 0.000000544 12 6 0.000002660 0.000000654 0.000000605 13 6 0.000000396 0.000000658 0.000000378 14 6 -0.000000917 0.000002771 0.000000885 15 6 -0.000003324 0.000002921 0.000000417 16 6 -0.000000963 0.000002739 0.000000781 17 6 -0.000000265 0.000003278 0.000001196 18 6 -0.000001107 0.000001301 0.000000280 19 6 -0.000003171 -0.000005235 -0.000002422 20 6 -0.000001531 -0.000000371 -0.000000418 21 6 -0.000000894 -0.000000317 -0.000000170 22 6 -0.000001396 -0.000001898 -0.000000863 23 6 -0.000002430 -0.000003669 -0.000001692 24 6 -0.000003099 -0.000003755 -0.000001837 25 6 -0.000002529 -0.000002169 -0.000001186 26 6 0.000000130 0.000000885 0.000000296 27 6 -0.000000950 -0.000000477 -0.000000294 28 6 -0.000000730 -0.000000374 -0.000000501 29 6 0.000000099 0.000001172 0.000000518 30 6 0.000001342 0.000002575 0.000001173 31 6 0.000001470 0.000002363 0.000001033 32 1 0.000005587 -0.000005635 -0.000001087 33 1 0.000005856 0.000000773 0.000001182 34 1 -0.000001110 -0.000001000 -0.000000539 35 1 -0.000000008 0.000004069 0.000001451 36 1 -0.000000078 0.000003883 0.000001377 37 1 -0.000000086 0.000001033 0.000000354 38 1 -0.000000943 -0.000001816 -0.000000836 39 1 -0.000003909 -0.000005122 -0.000002447 40 1 -0.000003070 -0.000002233 -0.000001280 41 1 -0.000001789 -0.000001750 -0.000000886 42 1 0.000000146 0.000001258 0.000000464 43 1 0.000002267 0.000003799 0.000001706 44 1 0.000003482 0.000001927 0.000001301 45 1 0.000002621 0.000000048 0.000000389 46 1 -0.000004195 0.000001584 -0.000000073 47 1 -0.000004130 0.000004391 0.000000876 48 1 -0.000003434 0.000003129 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000042 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.09D-11 DEPred=-6.80D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.56221495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 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-0.00000 3.13375 D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.990741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902058 8.102082 6.705082 2 9 0 -1.702575 11.028461 3.033261 3 9 0 2.318845 9.176357 -0.076730 4 8 0 1.178290 8.316416 4.488244 5 7 0 1.080196 11.285411 4.982138 6 7 0 2.363767 11.070301 5.335523 7 7 0 2.163343 13.021403 4.213834 8 7 0 -0.479514 7.325989 6.511640 9 7 0 3.574652 4.013430 12.030583 10 6 0 2.969177 12.138506 4.854048 11 6 0 0.981859 12.445094 4.312194 12 6 0 0.046731 10.313288 5.239719 13 6 0 0.063704 9.133621 4.237823 14 6 0 -1.257050 8.317692 4.394705 15 6 0 -1.259675 7.087759 3.486269 16 6 0 -1.426511 7.894098 5.823192 17 6 0 -2.170210 7.374793 8.071381 18 6 0 -0.876673 7.028132 7.795305 19 6 0 2.819453 4.524328 11.314589 20 6 0 0.069480 6.386038 8.712874 21 6 0 -0.207128 6.275973 10.079607 22 6 0 0.688126 5.664688 10.935348 23 6 0 1.889297 5.153208 10.433605 24 6 0 2.179040 5.260850 9.070829 25 6 0 1.273949 5.871864 8.223250 26 6 0 0.190972 9.630619 2.810352 27 6 0 1.220321 9.175154 1.993057 28 6 0 1.315274 9.631998 0.691721 29 6 0 0.419274 10.535659 0.152272 30 6 0 -0.609693 11.000290 0.959584 31 6 0 -0.701807 10.541708 2.258271 32 1 0 4.029080 12.288402 4.976046 33 1 0 0.044311 12.819358 3.936143 34 1 0 0.998556 7.859080 5.327155 35 1 0 -2.084887 8.972550 4.124019 36 1 0 -2.727201 7.231695 8.980923 37 1 0 -1.123436 6.682017 10.483730 38 1 0 0.467967 5.586137 11.989917 39 1 0 3.106836 4.864817 8.684369 40 1 0 1.491700 5.950085 7.168666 41 1 0 1.938786 8.470470 2.379802 42 1 0 0.529074 10.867658 -0.869151 43 1 0 -1.335778 11.712354 0.596511 44 1 0 -0.907794 10.831039 5.207128 45 1 0 0.197754 9.919873 6.242131 46 1 0 -0.407911 6.452238 3.720875 47 1 0 -2.174114 6.514479 3.626849 48 1 0 -1.195157 7.385551 2.441270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846104 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648607 4.215631 4.783237 0.000000 5 N 5.381493 3.407045 5.619119 3.011392 0.000000 6 N 6.197977 4.673039 5.734241 3.115625 1.348594 7 N 7.487611 4.506760 5.763462 4.814825 2.185673 8 N 2.551168 5.225255 7.393327 2.797032 4.522067 9 N 9.328763 12.570266 13.221948 9.008059 10.429985 10 C 7.361416 5.135438 5.788767 4.236681 2.076638 11 C 6.298609 3.293737 5.633367 4.137096 1.342893 12 C 3.966368 2.905168 5.892346 2.415086 1.442020 13 C 3.993392 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789479 2.437136 3.822977 15 C 3.753268 3.991304 5.464706 2.908131 5.033180 16 C 1.731539 4.205253 7.104995 2.957266 4.300227 17 C 1.712111 6.241043 9.475703 4.993793 5.949915 18 C 2.538531 6.273899 8.763284 4.101122 5.465132 19 C 8.172122 11.460056 12.314793 7.979495 9.425349 20 C 3.975685 7.546541 9.492242 4.775282 6.240497 21 C 4.688789 8.629802 10.860200 6.111147 7.261946 22 C 6.060154 9.845227 11.672914 6.988353 8.196765 23 C 6.749431 10.108670 11.262209 6.771907 8.244819 24 C 6.283861 9.207849 9.951310 5.598041 7.363435 25 C 4.971694 7.898492 8.994507 4.464892 6.312594 26 C 5.203093 2.364142 3.615169 2.348882 2.871534 27 C 6.352061 3.613875 2.343239 2.639159 3.661615 28 C 7.502469 4.066981 1.343607 4.020337 4.603988 29 C 7.739048 3.611813 2.347022 4.929686 4.932195 30 C 6.831200 2.344210 3.602362 4.780325 4.372409 31 C 5.528743 1.356124 4.054720 3.668715 3.338873 32 H 8.279826 6.181725 6.175781 4.913414 3.114795 33 H 6.212955 2.659721 5.877764 4.676239 2.126066 34 H 4.143974 4.754264 5.716674 0.972230 3.444625 35 H 2.843829 2.358535 6.089392 3.348358 4.012910 36 H 2.442867 7.130215 10.549187 6.050920 6.849756 37 H 4.411152 8.645025 11.383951 6.626843 7.504315 38 H 6.754002 10.702889 12.724756 8.014617 9.053481 39 H 7.106635 9.646552 9.796283 5.765439 7.683606 40 H 4.914377 7.286622 7.974256 3.589207 5.780652 41 H 6.502117 4.497759 2.584041 2.246690 3.928513 42 H 8.762995 4.498326 2.586835 5.969255 5.892015 43 H 7.266494 2.557342 4.498978 5.744434 5.025230 44 H 3.697048 2.323004 6.408457 3.345425 2.051628 45 H 3.623192 3.890638 6.706702 2.570729 2.056935 46 H 4.224718 4.805287 5.410899 2.565160 5.211986 47 H 3.539195 4.577197 6.402248 3.902254 5.932043 48 H 4.648335 3.725416 4.679265 3.269535 5.180941 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846376 6.685981 0.000000 9 N 9.802525 12.009869 7.607105 0.000000 10 C 1.318864 1.356005 6.148284 10.857537 0.000000 11 C 2.201574 1.318223 5.760070 11.721309 2.082555 12 C 2.439447 3.586973 3.289175 9.912128 3.467110 13 C 3.200931 4.418587 2.955141 9.963444 4.225025 14 C 4.644600 5.818652 2.463625 10.008929 5.715821 15 C 5.692953 6.888725 3.133412 10.287250 6.727856 16 C 4.969133 6.462688 1.301350 8.865829 6.186784 17 C 6.457448 8.095959 2.300788 7.744513 7.710868 18 C 5.734989 7.614981 1.376318 6.843998 7.039707 19 C 8.877310 11.092858 6.465355 1.159306 9.986827 20 C 6.213902 8.285753 2.455674 5.377982 7.509306 21 C 7.218130 9.248094 3.729224 4.819468 8.471402 22 C 7.961561 10.073543 4.867494 3.501175 9.170372 23 C 7.824802 10.033401 5.070902 2.586476 9.005108 24 C 6.909150 9.155153 4.228730 3.501990 8.106029 25 C 6.045694 8.245142 2.849337 4.821078 7.314105 26 C 3.629079 4.166225 4.411394 11.314361 4.264342 27 C 4.008882 4.540349 5.169763 11.529884 4.474955 28 C 4.973223 4.961106 6.512326 12.854683 5.132538 29 C 5.561743 5.071192 7.179928 13.913668 5.583710 30 C 5.291050 4.729141 6.659036 13.743798 5.410240 31 C 4.375686 4.264059 5.336797 12.506182 4.771157 32 H 2.094341 2.144582 6.878300 10.883390 1.077380 33 H 3.224491 2.146679 6.089719 12.471072 3.140215 34 H 3.489385 5.407938 1.967709 8.146241 4.735046 35 H 5.065454 5.869305 3.314984 10.914990 6.008309 36 H 7.344506 8.953394 3.340411 7.705258 8.576514 37 H 7.610627 9.502754 4.075149 5.620155 8.843985 38 H 8.828990 10.891509 5.825490 3.482320 10.005509 39 H 7.090483 9.349105 4.862101 3.484374 8.221731 40 H 5.507951 7.693223 2.492083 5.632723 6.770299 41 H 3.959295 4.911730 4.922407 10.755410 4.542916 42 H 6.473419 5.757273 8.248439 14.921767 6.350132 43 H 6.046247 5.200239 7.413645 14.632968 6.069668 44 H 3.282810 3.900796 3.764379 10.636337 4.106706 45 H 2.614772 4.194880 2.694357 8.932843 3.811809 46 H 5.622792 7.071654 2.925224 9.532043 6.709876 47 H 6.653378 7.842075 3.442707 10.484574 7.719400 48 H 5.883878 6.795906 4.133231 11.228410 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437207 1.547804 0.000000 14 C 4.696272 2.529091 1.560367 0.000000 15 C 5.865805 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891947 2.504107 1.499574 2.477746 17 C 7.055139 4.644124 4.772841 3.903955 4.683450 18 C 6.702961 4.263325 4.239466 3.656738 4.326434 19 C 10.730742 8.837652 8.883713 8.882133 9.192011 20 C 7.543911 5.242768 5.251222 4.912999 5.438425 21 C 8.528470 6.307842 6.508912 6.130992 6.725990 22 C 9.482951 7.379774 7.568371 7.321349 7.829932 23 C 9.563823 7.549696 7.587106 7.508779 7.869179 24 C 8.700070 6.689639 6.544536 6.558745 6.808059 25 C 7.654348 5.489424 5.290310 5.200557 5.507871 26 C 3.286685 2.527581 1.516864 2.516092 3.004559 27 C 4.015939 3.635035 2.525563 3.555352 3.568934 28 C 4.597009 4.770497 3.793369 4.696418 4.573075 29 C 4.611658 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384338 3.832071 4.406298 4.702607 31 C 3.267446 3.082453 2.547026 3.133511 3.707959 32 H 3.122628 4.453056 5.120725 6.636842 7.565517 33 H 1.077257 2.824837 3.698113 4.708377 5.895251 34 H 4.697015 2.633771 1.919648 2.483455 3.013869 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920460 5.584578 5.822668 4.937016 5.689074 37 H 8.702482 6.484988 6.814031 6.306307 7.010538 38 H 10.308095 8.251580 8.534813 8.253747 8.806341 39 H 9.005112 7.135523 6.874235 7.026170 7.143398 40 H 7.113685 4.984607 4.556744 4.566842 4.735442 41 H 4.521889 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152908 5.413376 6.115615 6.037959 43 H 4.440118 5.042628 4.676277 5.094724 5.453749 44 H 2.641377 1.086391 2.182793 2.664381 4.134890 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180246 4.173882 2.771186 2.157545 1.088315 47 H 6.752930 4.686625 3.498718 2.163836 1.088398 48 H 5.817107 4.236183 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760863 2.478965 3.709557 1.398160 26 C 3.835225 6.192120 5.723858 10.261831 6.736604 27 C 4.828743 7.189091 6.532471 10.539373 7.366109 28 C 6.072040 8.467759 7.876906 11.882600 8.742263 29 C 6.522584 8.911161 8.508712 12.903267 9.519749 30 C 5.828404 8.133701 7.910524 12.685553 9.047989 31 C 4.499299 6.780693 6.560071 11.429131 7.715334 32 H 7.056276 8.494460 7.725612 10.095602 8.029958 33 H 5.475623 7.186625 7.019946 11.443356 8.012827 34 H 2.475525 4.219761 3.209162 7.091234 3.807378 35 H 2.117476 4.259316 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719394 2.721822 4.570812 2.155593 38 H 6.851587 5.051158 4.634888 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104817 6.271748 9.807040 6.924375 42 H 7.579830 9.970925 9.580756 13.925775 10.588265 43 H 6.473446 8.682419 8.600892 13.557687 9.809167 44 H 3.045361 4.662969 4.600188 9.537718 5.744855 45 H 2.630116 3.928211 3.453825 7.855892 4.313817 46 H 2.745221 4.783691 4.141542 8.473323 5.015211 47 H 2.699293 4.527032 4.395818 9.380712 5.560383 48 H 3.427760 5.713930 5.375395 10.150837 6.475442 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002526 7.889288 6.678364 27 C 8.708338 9.621392 9.373709 8.144678 7.051944 28 C 10.085286 11.002943 10.737474 9.490125 8.418091 29 C 10.820780 11.835260 11.697758 10.510045 9.360670 30 C 10.278912 11.387223 11.410100 10.320392 9.088988 31 C 8.922695 10.050318 10.128466 9.088327 7.828923 32 H 8.952156 9.515716 9.234425 8.341246 7.701107 33 H 8.978934 10.029590 10.217183 9.383661 8.255845 34 H 5.152251 6.030220 5.847306 4.707381 3.523101 35 H 6.801950 8.063855 8.378089 7.511905 6.140011 36 H 2.910546 4.235533 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289014 9.090321 8.710362 7.424906 6.429670 42 H 11.895413 12.901256 12.738031 11.530910 10.401181 43 H 10.988958 12.147510 12.255281 11.215610 9.954354 44 H 6.706758 7.877224 8.208382 7.448740 6.200840 45 H 5.307368 6.354003 6.568931 5.799441 4.633509 46 H 6.364342 7.339629 7.212862 6.060835 4.841164 47 H 6.750111 7.894854 8.043400 7.082263 5.781781 48 H 7.781487 8.868905 8.852944 7.736317 6.466763 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146369 5.145839 5.725091 6.274679 6.269722 33 H 3.384815 4.294043 4.722381 4.435488 3.549173 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708931 3.937824 4.876130 4.948627 4.037521 36 H 7.235088 8.257738 9.529634 9.937885 9.111971 37 H 8.324821 9.154260 10.513474 11.134161 10.469994 38 H 10.034888 10.648207 12.030634 12.830822 12.334612 39 H 8.106738 8.179952 9.477242 10.591417 10.541770 40 H 5.850907 6.104232 7.452410 8.450288 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159205 1.079841 44 H 2.897038 4.195364 5.173841 5.234494 4.261354 45 H 3.443954 4.433383 5.669107 6.124920 5.452025 46 H 3.360032 3.612585 4.717628 5.485753 5.324492 47 H 3.996326 4.612013 5.523561 5.913395 5.448322 48 H 2.664189 3.039426 3.796012 4.215339 3.950253 31 32 33 34 35 31 C 0.000000 32 H 5.728746 0.000000 33 H 2.925685 4.152312 0.000000 34 H 4.416534 5.378313 5.239260 0.000000 35 H 2.802889 7.007241 4.400763 3.492130 0.000000 36 H 7.762245 9.341127 8.022035 5.255938 5.199294 37 H 9.095777 9.397583 9.049944 5.698999 6.827654 38 H 10.983214 10.334229 10.833386 7.059759 8.936287 39 H 9.382302 8.349360 9.757019 4.968032 8.038921 40 H 7.071524 7.170784 7.728586 2.697891 5.585440 41 H 3.358203 5.068177 4.992400 3.153525 4.414105 42 H 3.376697 6.959518 5.209125 6.904069 5.946089 43 H 2.129267 6.949378 3.779318 6.532674 4.528908 44 H 2.970168 5.152673 2.544665 3.532862 2.452071 45 H 4.131226 4.678885 3.707848 2.392766 3.254884 46 H 4.353085 7.437953 6.386787 2.556851 3.053973 47 H 4.501030 8.581267 6.690932 3.842503 2.509433 48 H 3.199721 7.599716 5.770371 3.655809 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767171 4.285360 4.942160 2.466542 0.000000 41 H 8.178068 8.845870 10.140858 7.356130 5.430050 42 H 10.993066 12.212219 13.901577 11.573621 9.471836 43 H 9.607847 11.095336 13.061154 11.490824 9.186490 44 H 5.523318 6.715908 8.683776 7.987757 5.781774 45 H 4.825208 5.497310 7.203564 6.323043 4.276912 46 H 5.801272 6.804482 8.360284 6.285668 3.968367 47 H 5.430139 6.938934 8.819485 7.495887 5.128469 48 H 6.718473 8.073492 9.858019 7.989839 5.623880 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243965 4.713563 0.000000 45 H 4.477672 7.181811 6.118638 1.767397 0.000000 46 H 3.373236 6.437563 6.188005 4.651099 4.329902 47 H 4.721967 6.816994 6.074839 4.767970 4.905320 48 H 3.316990 5.104599 4.705756 4.427633 4.775933 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769116048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370643987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000028 0.000020 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1340 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3161 436. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004740 0.000001701 2 9 0.000002550 0.000003802 0.000001737 3 9 -0.000001896 -0.000001789 -0.000001072 4 8 -0.000000764 -0.000001222 -0.000000592 5 7 0.000004137 -0.000000763 0.000000084 6 7 0.000003926 -0.000003110 -0.000000404 7 7 0.000006487 -0.000002525 0.000000114 8 7 -0.000001429 0.000001112 0.000000129 9 7 -0.000003521 -0.000006592 -0.000002959 10 6 0.000005217 -0.000003980 -0.000000580 11 6 0.000005292 -0.000000921 0.000000676 12 6 0.000002663 0.000000261 0.000000587 13 6 0.000000070 0.000000886 0.000000187 14 6 -0.000000900 0.000002694 0.000000777 15 6 -0.000003339 0.000003042 0.000000708 16 6 -0.000000499 0.000002506 0.000000880 17 6 -0.000000474 0.000003222 0.000000988 18 6 -0.000000940 0.000001306 0.000000338 19 6 -0.000002646 -0.000005449 -0.000002257 20 6 -0.000001509 -0.000000422 -0.000000325 21 6 -0.000000986 -0.000000288 -0.000000334 22 6 -0.000001428 -0.000001913 -0.000000971 23 6 -0.000002597 -0.000003595 -0.000001690 24 6 -0.000003043 -0.000003764 -0.000001839 25 6 -0.000002640 -0.000002133 -0.000001177 26 6 0.000000418 0.000000884 0.000000448 27 6 -0.000000860 -0.000000594 -0.000000345 28 6 -0.000001203 -0.000000297 0.000000044 29 6 0.000000313 0.000001211 0.000000341 30 6 0.000001367 0.000002587 0.000001117 31 6 0.000001215 0.000002441 0.000001122 32 1 0.000005587 -0.000005607 -0.000001161 33 1 0.000005815 0.000000933 0.000001301 34 1 -0.000001098 -0.000000991 -0.000000547 35 1 -0.000000085 0.000004107 0.000001457 36 1 -0.000000018 0.000003891 0.000001387 37 1 -0.000000074 0.000001023 0.000000350 38 1 -0.000000954 -0.000001830 -0.000000756 39 1 -0.000003885 -0.000005089 -0.000002436 40 1 -0.000003035 -0.000002203 -0.000001283 41 1 -0.000001785 -0.000001705 -0.000000923 42 1 0.000000126 0.000001266 0.000000483 43 1 0.000002254 0.000003803 0.000001727 44 1 0.000003421 0.000002094 0.000001201 45 1 0.000002585 -0.000000024 0.000000450 46 1 -0.000004171 0.000001586 -0.000000150 47 1 -0.000004149 0.000004300 0.000000922 48 1 -0.000003452 0.000003107 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000062 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 3.18D-12 DEPred=-1.99D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.49525874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41809 0.58191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 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 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 -0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 -0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 -0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 -0.00000 0.00000 2.05298 R20 2.05487 0.00000 -0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 -0.00000 0.00000 -0.00000 2.94867 R22 2.86646 -0.00000 -0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 -0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 -0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 -0.00000 0.00000 2.05922 R26 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 -0.00000 0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 -0.00000 0.00000 -0.00000 2.64214 R35 2.60990 0.00000 -0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 R37 2.64303 0.00000 -0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 0.00000 2.04122 R39 2.64068 0.00000 -0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 -0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 R45 2.61247 -0.00000 -0.00000 0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R51 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 -0.00000 0.00000 -0.00000 1.56195 A2 1.85545 0.00000 -0.00000 0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12679 -0.00000 -0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 -0.00000 0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 -0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.88497 0.00000 0.00000 -0.00000 0.00000 1.88497 A18 1.93205 0.00000 -0.00000 0.00000 -0.00000 1.93205 A19 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 0.00000 1.91424 A22 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 -0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 -0.00000 0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 -0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 -0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 -0.00000 0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 -0.00000 0.00000 -0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 -0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A40 2.15021 -0.00000 -0.00000 0.00000 -0.00000 2.15021 A41 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A42 1.92938 0.00000 0.00000 -0.00000 0.00000 1.92938 A43 2.10568 0.00000 -0.00000 0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 -0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 -0.00000 0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 -0.00000 0.00000 2.08551 A47 2.20830 -0.00000 -0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 -0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 -0.00000 0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 -0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A53 2.07628 -0.00000 -0.00000 0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A55 2.10017 -0.00000 -0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A59 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 -0.00000 0.00000 2.09292 A62 2.10020 0.00000 -0.00000 0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A65 2.09309 -0.00000 -0.00000 0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 -0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 -0.00000 0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 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0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.582058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902072 8.102048 6.705068 2 9 0 -1.702565 11.028474 3.033277 3 9 0 2.318829 9.176360 -0.076742 4 8 0 1.178285 8.316397 4.488230 5 7 0 1.080213 11.285394 4.982137 6 7 0 2.363788 11.070270 5.335497 7 7 0 2.163359 13.021389 4.213838 8 7 0 -0.479515 7.325992 6.511640 9 7 0 3.574660 4.013479 12.030607 10 6 0 2.969198 12.138476 4.854025 11 6 0 0.981873 12.445088 4.312211 12 6 0 0.046745 10.313275 5.239722 13 6 0 0.063704 9.133613 4.237820 14 6 0 -1.257055 8.317692 4.394703 15 6 0 -1.259692 7.087763 3.486262 16 6 0 -1.426514 7.894092 5.823188 17 6 0 -2.170224 7.374760 8.071368 18 6 0 -0.876680 7.028121 7.795300 19 6 0 2.819460 4.524366 11.314607 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207146 6.275952 10.079602 22 6 0 0.688110 5.664680 10.935349 23 6 0 1.889300 5.153233 10.433616 24 6 0 2.179058 5.260895 9.070846 25 6 0 1.273963 5.871895 8.223261 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220313 9.175151 1.993049 28 6 0 1.315264 9.632003 0.691716 29 6 0 0.419269 10.535676 0.152277 30 6 0 -0.609692 11.000309 0.959596 31 6 0 -0.701804 10.541719 2.258280 32 1 0 4.029105 12.288363 4.976005 33 1 0 0.044321 12.819366 3.936184 34 1 0 0.998555 7.859066 5.327144 35 1 0 -2.084889 8.972557 4.124024 36 1 0 -2.727218 7.231651 8.980905 37 1 0 -1.123469 6.681971 10.483718 38 1 0 0.467940 5.586113 11.989915 39 1 0 3.106868 4.864887 8.684393 40 1 0 1.491727 5.950133 7.168681 41 1 0 1.938773 8.470459 2.379786 42 1 0 0.529068 10.867681 -0.869144 43 1 0 -1.335772 11.712382 0.596531 44 1 0 -0.907777 10.831031 5.207140 45 1 0 0.197773 9.919853 6.242131 46 1 0 -0.407927 6.452240 3.720856 47 1 0 -2.174131 6.514485 3.626848 48 1 0 -1.195184 7.385560 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846115 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648615 4.215631 4.783235 0.000000 5 N 5.381521 3.407039 5.619114 3.011396 0.000000 6 N 6.198011 4.673028 5.734217 3.115621 1.348595 7 N 7.487639 4.506751 5.763462 4.814833 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522057 9 N 9.328763 12.570251 13.221965 9.008061 10.429954 10 C 7.361448 5.135426 5.788746 4.236681 2.076638 11 C 6.298633 3.293732 5.633377 4.137106 1.342893 12 C 3.966394 2.905167 5.892345 2.415087 1.442020 13 C 3.993403 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753251 3.991307 5.464709 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300230 17 C 1.712111 6.241048 9.475708 4.993803 5.949936 18 C 2.538531 6.273896 8.763290 4.101128 5.465134 19 C 8.172122 11.460041 12.314808 7.979497 9.425320 20 C 3.975685 7.546534 9.492251 4.775287 6.240488 21 C 4.688787 8.629799 10.860213 6.111160 7.261952 22 C 6.060153 9.845220 11.672929 6.988363 8.196762 23 C 6.749431 10.108658 11.262223 6.771910 8.244795 24 C 6.283862 9.207833 9.951319 5.598036 7.363395 25 C 4.971696 7.898478 8.994513 4.464885 6.312558 26 C 5.203100 2.364142 3.615168 2.348882 2.871531 27 C 6.352065 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020335 4.603983 29 C 7.739052 3.611813 2.347022 4.929685 4.932187 30 C 6.831206 2.344210 3.602362 4.780324 4.372401 31 C 5.528751 1.356124 4.054720 3.668715 3.338867 32 H 8.279861 6.181711 6.175747 4.913412 3.114795 33 H 6.212973 2.659727 5.877793 4.676255 2.126066 34 H 4.143984 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130221 10.549192 6.050931 6.849782 37 H 4.411150 8.645028 11.383967 6.626862 7.504340 38 H 6.754000 10.702885 12.724773 8.014631 9.053487 39 H 7.106637 9.646531 9.796289 5.765426 7.683550 40 H 4.914381 7.286605 7.974258 3.589188 5.780599 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892006 43 H 7.266501 2.557343 4.498979 5.744434 5.025221 44 H 3.697073 2.323005 6.408457 3.345426 2.051628 45 H 3.623226 3.890638 6.706699 2.570729 2.056936 46 H 4.224707 4.805286 5.410894 2.565153 5.211983 47 H 3.539165 4.577204 6.402253 3.902250 5.932043 48 H 4.648317 3.725418 4.679273 3.269539 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846370 6.685973 0.000000 9 N 9.802500 12.009833 7.607107 0.000000 10 C 1.318864 1.356005 6.148277 10.857509 0.000000 11 C 2.201574 1.318223 5.760059 11.721272 2.082555 12 C 2.439447 3.586973 3.289162 9.912100 3.467110 13 C 3.200925 4.418589 2.955138 9.963439 4.225021 14 C 4.644597 5.818652 2.463627 10.008934 5.715818 15 C 5.692946 6.888727 3.133423 10.287275 6.727852 16 C 4.969139 6.462691 1.301350 8.865830 6.186789 17 C 6.457479 8.095980 2.300788 7.744513 7.710897 18 C 5.735001 7.614983 1.376318 6.843999 7.039716 19 C 8.877288 11.092826 6.465357 1.159306 9.986802 20 C 6.213902 8.285745 2.455675 5.377983 7.509305 21 C 7.218152 9.248102 3.729225 4.819468 8.471423 22 C 7.961573 10.073542 4.867495 3.501175 9.170382 23 C 7.824786 10.033376 5.070903 2.586476 9.005089 24 C 6.909109 9.155110 4.228731 3.501991 8.105987 25 C 6.045659 8.245105 2.849338 4.821079 7.314069 26 C 3.629063 4.166224 4.411393 11.314359 4.264330 27 C 4.008861 4.540351 5.169765 11.529891 4.474939 28 C 4.973199 4.961103 6.512329 12.854693 5.132516 29 C 5.561719 5.071183 7.179929 13.913672 5.583686 30 C 5.291029 4.729130 6.659035 13.743794 5.410218 31 C 4.375670 4.264051 5.336795 12.506176 4.771141 32 H 2.094341 2.144582 6.878296 10.883365 1.077380 33 H 3.224491 2.146679 6.089707 12.471031 3.140215 34 H 3.489378 5.407938 1.967711 8.146243 4.735042 35 H 5.065451 5.869303 3.314983 10.914990 6.008306 36 H 7.344545 8.953421 3.340411 7.705257 8.576551 37 H 7.610671 9.502782 4.075150 5.620155 8.844027 38 H 8.829014 10.891517 5.825491 3.482319 10.005532 39 H 7.090419 9.349042 4.862102 3.484375 8.221665 40 H 5.507890 7.693169 2.492084 5.632723 6.770240 41 H 3.959277 4.911736 4.922411 10.755424 4.542905 42 H 6.473393 5.757263 8.248441 14.921773 6.350105 43 H 6.046226 5.200224 7.413643 14.632961 6.069644 44 H 3.282811 3.900794 3.764363 10.636304 4.106706 45 H 2.614778 4.194881 2.694341 8.932809 3.811813 46 H 5.622781 7.071652 2.925242 9.532078 6.709868 47 H 6.653372 7.842078 3.442715 10.484598 7.719396 48 H 5.883873 6.795911 4.133243 11.228440 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055153 4.644139 4.772849 3.903954 4.683442 18 C 6.702959 4.263324 4.239468 3.656739 4.326438 19 C 10.730708 8.837626 8.883708 8.882137 9.192033 20 C 7.543898 5.242757 5.251221 4.913001 5.438436 21 C 8.528469 6.307842 6.508917 6.130994 6.725996 22 C 9.482942 7.379766 7.568374 7.321352 7.829943 23 C 9.563794 7.549674 7.587102 7.508783 7.869199 24 C 8.700027 6.689604 6.544525 6.558749 6.808085 25 C 7.654311 5.489391 5.290300 5.200560 5.507895 26 C 3.286692 2.527580 1.516864 2.516092 3.004561 27 C 4.015949 3.635034 2.525562 3.555352 3.568935 28 C 4.597018 4.770495 3.793368 4.696418 4.573078 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120719 6.636838 7.565510 33 H 1.077257 2.824838 3.698125 4.708384 5.895264 34 H 4.697016 2.633766 1.919647 2.483457 3.013874 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920479 5.584597 5.822677 4.937015 5.689063 37 H 8.702498 6.485003 6.814042 6.306309 7.010536 38 H 10.308094 8.251579 8.534819 8.253749 8.806349 39 H 9.005055 7.135477 6.874219 7.026174 7.143430 40 H 7.113635 4.984562 4.556725 4.566846 4.735474 41 H 4.521902 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115617 6.037963 43 H 4.440114 5.042626 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180248 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723861 10.261829 6.736605 27 C 4.828744 7.189096 6.532476 10.539380 7.366114 28 C 6.072041 8.467764 7.876911 11.882608 8.742268 29 C 6.522585 8.911165 8.508715 12.903270 9.519752 30 C 5.828406 8.133705 7.910526 12.685550 9.047989 31 C 4.499300 6.780698 6.560072 11.429124 7.715332 32 H 7.056282 8.494494 7.725626 10.095581 8.029963 33 H 5.475624 7.186632 7.019938 11.443318 8.012810 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807053 6.924384 42 H 7.579832 9.970929 9.580759 13.925780 10.588269 43 H 6.473447 8.682422 8.600892 13.557680 9.809164 44 H 3.045360 4.662980 4.600181 9.537687 5.744839 45 H 2.630120 3.928233 3.453824 7.855860 4.313802 46 H 2.745225 4.783690 4.141554 8.473357 5.015231 47 H 2.699288 4.527012 4.395815 9.380733 5.560389 48 H 3.427760 5.713921 5.375400 10.150863 6.475455 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054910 9.002526 7.889281 6.678358 27 C 8.708349 9.621402 9.373716 8.144679 7.051945 28 C 10.085296 11.002954 10.737482 9.490128 8.418092 29 C 10.820787 11.835266 11.697761 10.510044 9.360669 30 C 10.278915 11.387224 11.410097 10.320386 9.088983 31 C 8.922697 10.050318 10.128461 9.088317 7.828914 32 H 8.952184 9.515735 9.234412 8.341205 7.701073 33 H 8.978924 10.029571 10.217150 9.383620 8.255809 34 H 5.152263 6.030229 5.847308 4.707375 3.523094 35 H 6.801948 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090336 8.710374 7.424911 6.429673 42 H 11.895420 12.901263 12.738035 11.530911 10.401182 43 H 10.988958 12.147508 12.255275 11.215601 9.954346 44 H 6.706751 7.877209 8.208355 7.448704 6.200807 45 H 5.307368 6.353993 6.568902 5.799397 4.633468 46 H 6.364357 7.339650 7.212893 6.060873 4.841199 47 H 6.750108 7.894857 8.043417 7.082290 5.781806 48 H 7.781495 8.868919 8.852967 7.736347 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146352 5.145816 5.725059 6.274645 6.269693 33 H 3.384836 4.294069 4.722409 4.435514 3.549194 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235095 8.257744 9.529638 9.937889 9.111976 37 H 8.324832 9.154274 10.513487 11.134171 10.470001 38 H 10.034895 10.648220 12.030647 12.830831 12.334616 39 H 8.106727 8.179949 9.477242 10.591414 10.541760 40 H 5.850895 6.104226 7.452407 8.450284 8.274840 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612579 4.717623 5.485751 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728725 0.000000 33 H 2.925703 4.152312 0.000000 34 H 4.416534 5.378308 5.239266 0.000000 35 H 2.802890 7.007236 4.400768 3.492132 0.000000 36 H 7.762251 9.341171 8.022044 5.255949 5.199292 37 H 9.095784 9.397636 9.049947 5.699017 6.827651 38 H 10.983216 10.334263 10.833373 7.059772 8.936284 39 H 9.382288 8.349291 9.756967 4.968019 8.038922 40 H 7.071511 7.170724 7.728543 2.697870 5.585442 41 H 3.358203 5.068158 4.992425 3.153527 4.414105 42 H 3.376697 6.959480 5.209149 6.904070 5.946091 43 H 2.129267 6.949349 3.779333 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532857 2.452072 45 H 4.131225 4.678890 3.707844 2.392759 3.254888 46 H 4.353083 7.437942 6.386798 2.556856 3.053972 47 H 4.501037 8.581260 6.690945 3.842504 2.509436 48 H 3.199726 7.599710 5.770391 3.655818 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265525 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767174 4.285360 4.942160 2.466541 0.000000 41 H 8.178074 8.845888 10.140876 7.356131 5.430046 42 H 10.993070 12.212229 13.901586 11.573620 9.471833 43 H 9.607851 11.095340 13.061154 11.490812 9.186480 44 H 5.523333 6.715914 8.683767 7.987712 5.781733 45 H 4.825235 5.497329 7.203563 6.322987 4.276855 46 H 5.801268 6.804490 8.360302 6.285712 3.968412 47 H 5.430116 6.938919 8.819483 7.495924 5.128506 48 H 6.718462 8.073491 9.858029 7.989876 5.623914 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373230 6.437560 6.188004 4.651098 4.329902 47 H 4.721968 6.817005 6.074850 4.767971 4.905320 48 H 3.316998 5.104607 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769578605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371106566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000017 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2614 1691. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000004740 0.000001689 2 9 0.000002546 0.000003767 0.000001750 3 9 -0.000002059 -0.000001714 -0.000000930 4 8 -0.000000857 -0.000001084 -0.000000519 5 7 0.000003986 -0.000001039 0.000000254 6 7 0.000003920 -0.000003123 -0.000000458 7 7 0.000006283 -0.000002542 0.000000083 8 7 -0.000001290 0.000000974 0.000000195 9 7 -0.000003350 -0.000006687 -0.000002895 10 6 0.000005292 -0.000003944 -0.000000566 11 6 0.000005470 -0.000000711 0.000000600 12 6 0.000002634 0.000000489 0.000000600 13 6 0.000000288 0.000000767 0.000000321 14 6 -0.000000912 0.000002724 0.000000813 15 6 -0.000003319 0.000002956 0.000000518 16 6 -0.000000770 0.000002654 0.000000826 17 6 -0.000000288 0.000003242 0.000001111 18 6 -0.000001037 0.000001313 0.000000291 19 6 -0.000003018 -0.000005273 -0.000002413 20 6 -0.000001525 -0.000000381 -0.000000414 21 6 -0.000000915 -0.000000303 -0.000000249 22 6 -0.000001376 -0.000001915 -0.000000902 23 6 -0.000002497 -0.000003648 -0.000001666 24 6 -0.000003083 -0.000003766 -0.000001822 25 6 -0.000002602 -0.000002146 -0.000001171 26 6 0.000000221 0.000000893 0.000000354 27 6 -0.000000908 -0.000000516 -0.000000332 28 6 -0.000000932 -0.000000322 -0.000000302 29 6 0.000000187 0.000001170 0.000000465 30 6 0.000001369 0.000002566 0.000001138 31 6 0.000001388 0.000002390 0.000001067 32 1 0.000005587 -0.000005625 -0.000001113 33 1 0.000005850 0.000000819 0.000001223 34 1 -0.000001107 -0.000000996 -0.000000536 35 1 -0.000000047 0.000004096 0.000001452 36 1 -0.000000058 0.000003893 0.000001373 37 1 -0.000000083 0.000001035 0.000000355 38 1 -0.000000946 -0.000001815 -0.000000814 39 1 -0.000003904 -0.000005116 -0.000002445 40 1 -0.000003057 -0.000002227 -0.000001273 41 1 -0.000001781 -0.000001738 -0.000000897 42 1 0.000000134 0.000001259 0.000000481 43 1 0.000002257 0.000003801 0.000001712 44 1 0.000003467 0.000001987 0.000001262 45 1 0.000002606 0.000000023 0.000000415 46 1 -0.000004191 0.000001590 -0.000000100 47 1 -0.000004143 0.000004356 0.000000896 48 1 -0.000003444 0.000003126 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 0.00D+00 DEPred=-2.58D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.34400543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 -0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.306858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902061 8.102074 6.705078 2 9 0 -1.702573 11.028464 3.033264 3 9 0 2.318842 9.176359 -0.076732 4 8 0 1.178289 8.316412 4.488240 5 7 0 1.080200 11.285407 4.982138 6 7 0 2.363771 11.070293 5.335519 7 7 0 2.163347 13.021399 4.213836 8 7 0 -0.479514 7.325989 6.511639 9 7 0 3.574654 4.013441 12.030589 10 6 0 2.969181 12.138499 4.854045 11 6 0 0.981863 12.445092 4.312198 12 6 0 0.046733 10.313285 5.239720 13 6 0 0.063704 9.133620 4.237822 14 6 0 -1.257051 8.317691 4.394704 15 6 0 -1.259678 7.087759 3.486268 16 6 0 -1.426511 7.894096 5.823191 17 6 0 -2.170213 7.374785 8.071377 18 6 0 -0.876675 7.028129 7.795304 19 6 0 2.819455 4.524337 11.314594 20 6 0 0.069479 6.386037 8.712874 21 6 0 -0.207131 6.275972 10.079606 22 6 0 0.688124 5.664689 10.935349 23 6 0 1.889298 5.153214 10.433607 24 6 0 2.179042 5.260858 9.070832 25 6 0 1.273951 5.871868 8.223252 26 6 0 0.190971 9.630619 2.810352 27 6 0 1.220319 9.175155 1.993055 28 6 0 1.315272 9.632000 0.691720 29 6 0 0.419273 10.535664 0.152273 30 6 0 -0.609693 11.000295 0.959587 31 6 0 -0.701807 10.541711 2.258273 32 1 0 4.029086 12.288393 4.976039 33 1 0 0.044314 12.819359 3.936152 34 1 0 0.998556 7.859077 5.327152 35 1 0 -2.084888 8.972551 4.124020 36 1 0 -2.727204 7.231685 8.980918 37 1 0 -1.123441 6.682012 10.483728 38 1 0 0.467964 5.586137 11.989918 39 1 0 3.106841 4.864828 8.684374 40 1 0 1.491703 5.950091 7.168669 41 1 0 1.938783 8.470469 2.379798 42 1 0 0.529072 10.867664 -0.869150 43 1 0 -1.335777 11.712361 0.596516 44 1 0 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6.241044 9.475705 4.993796 5.949919 18 C 2.538531 6.273898 8.763285 4.101123 5.465132 19 C 8.172122 11.460053 12.314797 7.979496 9.425341 20 C 3.975685 7.546539 9.492245 4.775284 6.240494 21 C 4.688788 8.629800 10.860202 6.111150 7.261944 22 C 6.060153 9.845224 11.672917 6.988355 8.196762 23 C 6.749431 10.108668 11.262213 6.771908 8.244813 24 C 6.283861 9.207847 9.951313 5.598041 7.363427 25 C 4.971694 7.898490 8.994510 4.464892 6.312587 26 C 5.203094 2.364142 3.615168 2.348882 2.871534 27 C 6.352062 3.613875 2.343239 2.639158 3.661614 28 C 7.502469 4.066980 1.343607 4.020336 4.603987 29 C 7.739049 3.611813 2.347022 4.929685 4.932194 30 C 6.831201 2.344210 3.602362 4.780325 4.372408 31 C 5.528745 1.356124 4.054720 3.668715 3.338873 32 H 8.279833 6.181724 6.175774 4.913413 3.114795 33 H 6.212959 2.659723 5.877769 4.676242 2.126066 34 H 4.143976 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358536 6.089392 3.348358 4.012910 36 H 2.442867 7.130216 10.549189 6.050923 6.849761 37 H 4.411152 8.645024 11.383954 6.626847 7.504316 38 H 6.754001 10.702887 12.724759 8.014620 9.053479 39 H 7.106636 9.646549 9.796286 5.765438 7.683596 40 H 4.914378 7.286620 7.974259 3.589206 5.780644 41 H 6.502118 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586834 5.969254 5.892013 43 H 7.266495 2.557342 4.498978 5.744434 5.025228 44 H 3.697053 2.323004 6.408457 3.345426 2.051628 45 H 3.623199 3.890638 6.706701 2.570729 2.056935 46 H 4.224717 4.805287 5.410896 2.565157 5.211984 47 H 3.539188 4.577200 6.402250 3.902252 5.932043 48 H 4.648330 3.725417 4.679269 3.269537 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846374 6.685979 0.000000 9 N 9.802518 12.009860 7.607105 0.000000 10 C 1.318864 1.356005 6.148281 10.857529 0.000000 11 C 2.201574 1.318223 5.760068 11.721300 2.082555 12 C 2.439447 3.586973 3.289172 9.912122 3.467110 13 C 3.200930 4.418587 2.955141 9.963444 4.225024 14 C 4.644600 5.818652 2.463626 10.008930 5.715821 15 C 5.692951 6.888726 3.133414 10.287256 6.727855 16 C 4.969134 6.462689 1.301350 8.865829 6.186785 17 C 6.457454 8.095963 2.300788 7.744513 7.710873 18 C 5.734991 7.614981 1.376318 6.843998 7.039708 19 C 8.877304 11.092849 6.465355 1.159306 9.986819 20 C 6.213900 8.285750 2.455674 5.377982 7.509304 21 C 7.218131 9.248093 3.729224 4.819468 8.471403 22 C 7.961560 10.073540 4.867494 3.501175 9.170370 23 C 7.824797 10.033394 5.070902 2.586476 9.005102 24 C 6.909141 9.155144 4.228730 3.501991 8.106020 25 C 6.045687 8.245135 2.849338 4.821079 7.314098 26 C 3.629076 4.166225 4.411394 11.314361 4.264340 27 C 4.008878 4.540349 5.169764 11.529886 4.474952 28 C 4.973219 4.961104 6.512327 12.854686 5.132533 29 C 5.561739 5.071190 7.179928 13.913670 5.583706 30 C 5.291047 4.729139 6.659036 13.743798 5.410236 31 C 4.375684 4.264058 5.336797 12.506181 4.771155 32 H 2.094341 2.144582 6.878298 10.883382 1.077380 33 H 3.224491 2.146679 6.089716 12.471063 3.140215 34 H 3.489383 5.407937 1.967710 8.146242 4.735044 35 H 5.065454 5.869305 3.314984 10.914990 6.008309 36 H 7.344514 8.953400 3.340411 7.705258 8.576521 37 H 7.610632 9.502755 4.075149 5.620155 8.843988 38 H 8.828991 10.891506 5.825490 3.482319 10.005509 39 H 7.090471 9.349093 4.862101 3.484374 8.221718 40 H 5.507941 7.693214 2.492084 5.632723 6.770289 41 H 3.959292 4.911730 4.922409 10.755414 4.542913 42 H 6.473414 5.757271 8.248440 14.921769 6.350127 43 H 6.046244 5.200236 7.413645 14.632967 6.069664 44 H 3.282810 3.900796 3.764376 10.636330 4.106706 45 H 2.614773 4.194881 2.694353 8.932836 3.811810 46 H 5.622788 7.071652 2.925229 9.532051 6.709873 47 H 6.653377 7.842076 3.442707 10.484577 7.719399 48 H 5.883879 6.795908 4.133234 11.228418 6.764153 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437208 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366090 2.891948 2.504107 1.499574 2.477745 17 C 7.055141 4.644127 4.772843 3.903955 4.683448 18 C 6.702960 4.263325 4.239466 3.656738 4.326435 19 C 10.730734 8.837646 8.883712 8.882134 9.192015 20 C 7.543907 5.242765 5.251222 4.912999 5.438427 21 C 8.528467 6.307840 6.508912 6.130992 6.725992 22 C 9.482946 7.379770 7.568371 7.321349 7.829934 23 C 9.563816 7.549691 7.587106 7.508780 7.869183 24 C 8.700061 6.689633 6.544534 6.558746 6.808064 25 C 7.654341 5.489418 5.290309 5.200558 5.507875 26 C 3.286687 2.527581 1.516864 2.516092 3.004560 27 C 4.015940 3.635035 2.525563 3.555352 3.568934 28 C 4.597010 4.770497 3.793369 4.696418 4.573076 29 C 4.611659 5.105913 4.334036 5.072247 5.081579 30 C 3.982523 4.384338 3.832071 4.406298 4.702609 31 C 3.267447 3.082453 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120724 6.636841 7.565516 33 H 1.077257 2.824837 3.698116 4.708380 5.895255 34 H 4.697014 2.633770 1.919648 2.483455 3.013870 35 H 4.636692 2.754299 2.157624 1.089690 2.154098 36 H 7.920464 5.584582 5.822670 4.937016 5.689072 37 H 8.702481 6.484988 6.814032 6.306307 7.010538 38 H 10.308091 8.251578 8.534814 8.253747 8.806343 39 H 9.005102 7.135515 6.874234 7.026171 7.143404 40 H 7.113677 4.984600 4.556742 4.566844 4.735448 41 H 4.521891 3.892939 2.721754 3.781077 3.655997 42 H 5.435040 6.152908 5.413376 6.115616 6.037961 43 H 4.440118 5.042628 4.676277 5.094724 5.453751 44 H 2.641376 1.086391 2.182793 2.664381 4.134891 45 H 3.273564 1.087388 2.157177 2.845422 4.211857 46 H 6.180245 4.173881 2.771184 2.157545 1.088315 47 H 6.752931 4.686625 3.498718 2.163836 1.088398 48 H 5.817110 4.236185 2.805012 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937977 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478965 3.709557 1.398160 26 C 3.835226 6.192121 5.723859 10.261831 6.736604 27 C 4.828744 7.189092 6.532472 10.539375 7.366110 28 C 6.072040 8.467760 7.876908 11.882602 8.742264 29 C 6.522584 8.911162 8.508713 12.903268 9.519750 30 C 5.828405 8.133702 7.910525 12.685553 9.047989 31 C 4.499299 6.780694 6.560072 11.429130 7.715334 32 H 7.056277 8.494466 7.725614 10.095595 8.029958 33 H 5.475624 7.186627 7.019944 11.443347 8.012823 34 H 2.475526 4.219764 3.209164 7.091235 3.807380 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719393 2.721822 4.570813 2.155593 38 H 6.851586 5.051158 4.634887 2.667019 3.396711 39 H 6.157444 5.875623 4.619385 2.667692 3.397125 40 H 3.755721 4.031658 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924377 42 H 7.579831 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682419 8.600892 13.557685 9.809166 44 H 3.045361 4.662971 4.600187 9.537711 5.744852 45 H 2.630116 3.928215 3.453824 7.855885 4.313813 46 H 2.745223 4.783692 4.141546 8.473332 5.015216 47 H 2.699290 4.527026 4.395815 9.380714 5.560382 48 H 3.427760 5.713927 5.375396 10.150843 6.475445 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015871 9.054906 9.002527 7.889287 6.678364 27 C 8.708340 9.621394 9.373711 8.144680 7.051946 28 C 10.085288 11.002945 10.737476 9.490127 8.418092 29 C 10.820781 11.835261 11.697759 10.510046 9.360671 30 C 10.278912 11.387223 11.410099 10.320392 9.088988 31 C 8.922695 10.050318 10.128465 9.088326 7.828922 32 H 8.952158 9.515716 9.234420 8.341237 7.701101 33 H 8.978929 10.029584 10.217175 9.383653 8.255839 34 H 5.152254 6.030222 5.847307 4.707381 3.523101 35 H 6.801950 8.063854 8.378089 7.511905 6.140011 36 H 2.910545 4.235533 5.267109 5.288053 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289017 9.090324 8.710365 7.424909 6.429672 42 H 11.895414 12.901257 12.738032 11.530912 10.401182 43 H 10.988957 12.147509 12.255280 11.215609 9.954353 44 H 6.706756 7.877219 8.208376 7.448734 6.200835 45 H 5.307365 6.353999 6.568924 5.799432 4.633502 46 H 6.364347 7.339635 7.212869 6.060844 4.841172 47 H 6.750109 7.894853 8.043401 7.082266 5.781783 48 H 7.781490 8.868909 8.852950 7.736324 6.466769 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146366 5.145835 5.725084 6.274673 6.269717 33 H 3.384819 4.294048 4.722386 4.435493 3.549178 34 H 3.181955 3.591301 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235090 8.257739 9.529635 9.937886 9.111972 37 H 8.324822 9.154262 10.513476 11.134162 10.469994 38 H 10.034888 10.648209 12.030636 12.830823 12.334612 39 H 8.106738 8.179953 9.477245 10.591418 10.541770 40 H 5.850907 6.104233 7.452412 8.450289 8.274849 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234493 4.261353 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360030 3.612582 4.717626 5.485752 5.324491 47 H 3.996328 4.612015 5.523564 5.913399 5.448327 48 H 2.664192 3.039430 3.796016 4.215342 3.950256 31 32 33 34 35 31 C 0.000000 32 H 5.728742 0.000000 33 H 2.925689 4.152312 0.000000 34 H 4.416534 5.378311 5.239261 0.000000 35 H 2.802889 7.007240 4.400765 3.492131 0.000000 36 H 7.762246 9.341135 8.022038 5.255941 5.199293 37 H 9.095777 9.397589 9.049941 5.699002 6.827652 38 H 10.983214 10.334230 10.833380 7.059761 8.936286 39 H 9.382301 8.349347 9.757010 4.968031 8.038922 40 H 7.071523 7.170774 7.728580 2.697889 5.585441 41 H 3.358203 5.068172 4.992404 3.153526 4.414106 42 H 3.376697 6.959511 5.209129 6.904069 5.946090 43 H 2.129267 6.949373 3.779321 6.532674 4.528909 44 H 2.970167 5.152673 2.544664 3.532861 2.452072 45 H 4.131226 4.678886 3.707848 2.392765 3.254885 46 H 4.353084 7.437949 6.386789 2.556852 3.053973 47 H 4.501033 8.581265 6.690936 3.842502 2.509434 48 H 3.199723 7.599717 5.770377 3.655812 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265532 0.000000 38 H 4.687324 2.449922 0.000000 39 H 6.302859 4.943189 4.290755 0.000000 40 H 4.767170 4.285360 4.942160 2.466542 0.000000 41 H 8.178069 8.845873 10.140862 7.356132 5.430052 42 H 10.993067 12.212220 13.901578 11.573623 9.471837 43 H 9.607848 11.095335 13.061153 11.490823 9.186490 44 H 5.523322 6.715907 8.683772 7.987750 5.781768 45 H 4.825214 5.497310 7.203561 6.323033 4.276903 46 H 5.801273 6.804486 8.360290 6.285677 3.968376 47 H 5.430132 6.938930 8.819484 7.495892 5.128473 48 H 6.718471 8.073492 9.858022 7.989848 5.623888 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373233 6.437561 6.188005 4.651099 4.329901 47 H 4.721968 6.816999 6.074844 4.767971 4.905319 48 H 3.316994 5.104602 4.705758 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703996 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769034268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370562221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000011 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1270 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2562 2450. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004729 0.000001706 2 9 0.000002513 0.000003804 0.000001776 3 9 -0.000002024 -0.000001734 -0.000000970 4 8 -0.000000809 -0.000001141 -0.000000579 5 7 0.000004201 -0.000000970 0.000000227 6 7 0.000003923 -0.000003071 -0.000000501 7 7 0.000006456 -0.000002498 0.000000118 8 7 -0.000001347 0.000001076 0.000000168 9 7 -0.000003413 -0.000006643 -0.000002901 10 6 0.000005185 -0.000004054 -0.000000561 11 6 0.000005340 -0.000000751 0.000000637 12 6 0.000002640 0.000000394 0.000000596 13 6 0.000000181 0.000000740 0.000000307 14 6 -0.000000911 0.000002705 0.000000782 15 6 -0.000003319 0.000003001 0.000000624 16 6 -0.000000584 0.000002557 0.000000891 17 6 -0.000000443 0.000003231 0.000001045 18 6 -0.000000966 0.000001330 0.000000226 19 6 -0.000002993 -0.000005261 -0.000002484 20 6 -0.000001507 -0.000000421 -0.000000329 21 6 -0.000000979 -0.000000303 -0.000000265 22 6 -0.000001317 -0.000001962 -0.000000974 23 6 -0.000002439 -0.000003672 -0.000001662 24 6 -0.000003072 -0.000003767 -0.000001695 25 6 -0.000002564 -0.000002158 -0.000001163 26 6 0.000000419 0.000000804 0.000000440 27 6 -0.000000814 -0.000000575 -0.000000440 28 6 -0.000001061 -0.000000332 -0.000000087 29 6 0.000000282 0.000001162 0.000000416 30 6 0.000001400 0.000002607 0.000001012 31 6 0.000001188 0.000002510 0.000001099 32 1 0.000005582 -0.000005614 -0.000001151 33 1 0.000005779 0.000000892 0.000001250 34 1 -0.000001111 -0.000000994 -0.000000530 35 1 -0.000000081 0.000004128 0.000001445 36 1 -0.000000045 0.000003888 0.000001384 37 1 -0.000000085 0.000001012 0.000000347 38 1 -0.000000969 -0.000001828 -0.000000789 39 1 -0.000003920 -0.000005067 -0.000002440 40 1 -0.000003046 -0.000002198 -0.000001285 41 1 -0.000001812 -0.000001711 -0.000000911 42 1 0.000000124 0.000001268 0.000000488 43 1 0.000002258 0.000003804 0.000001735 44 1 0.000003405 0.000002052 0.000001221 45 1 0.000002592 -0.000000008 0.000000446 46 1 -0.000004179 0.000001589 -0.000000122 47 1 -0.000004154 0.000004325 0.000000909 48 1 -0.000003450 0.000003127 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000002402 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 0.000000054 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.91D-12 DEPred=-4.31D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.77996352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 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-0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.434462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902096 8.101989 6.705045 2 9 0 -1.702548 11.028496 3.033305 3 9 0 2.318799 9.176362 -0.076762 4 8 0 1.178276 8.316365 4.488206 5 7 0 1.080243 11.285366 4.982135 6 7 0 2.363826 11.070217 5.335450 7 7 0 2.163389 13.021365 4.213842 8 7 0 -0.479516 7.325997 6.511641 9 7 0 3.574674 4.013561 12.030647 10 6 0 2.969235 12.138426 4.853983 11 6 0 0.981897 12.445077 4.312239 12 6 0 0.046770 10.313253 5.239727 13 6 0 0.063704 9.133600 4.237814 14 6 0 -1.257062 8.317694 4.394701 15 6 0 -1.259722 7.087773 3.486250 16 6 0 -1.426520 7.894081 5.823183 17 6 0 -2.170247 7.374704 8.071346 18 6 0 -0.876690 7.028102 7.795293 19 6 0 2.819471 4.524430 11.314637 20 6 0 0.069470 6.386036 8.712875 21 6 0 -0.207181 6.275911 10.079593 22 6 0 0.688081 5.664659 10.935350 23 6 0 1.889305 5.153275 10.433636 24 6 0 2.179091 5.260977 9.070875 25 6 0 1.273991 5.871956 8.223281 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220297 9.175145 1.993036 28 6 0 1.315245 9.632011 0.691708 29 6 0 0.419261 10.535702 0.152285 30 6 0 -0.609689 11.000340 0.959616 31 6 0 -0.701799 10.541736 2.258296 32 1 0 4.029148 12.288295 4.975932 33 1 0 0.044338 12.819379 3.936253 34 1 0 0.998553 7.859043 5.327127 35 1 0 -2.084892 8.972571 4.124034 36 1 0 -2.727250 7.231572 8.980875 37 1 0 -1.123531 6.681880 10.483696 38 1 0 0.467888 5.586060 11.989908 39 1 0 3.106929 4.865018 8.684437 40 1 0 1.491778 5.950224 7.168708 41 1 0 1.938751 8.470439 2.379761 42 1 0 0.529057 10.867718 -0.869133 43 1 0 -1.335761 11.712428 0.596564 44 1 0 -0.907747 10.831020 5.207161 45 1 0 0.197807 9.919822 6.242131 46 1 0 -0.407956 6.452243 3.720823 47 1 0 -2.174161 6.514497 3.626847 48 1 0 -1.195231 7.385577 2.441252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846136 0.000000 3 F 8.625829 5.410560 0.000000 4 O 4.648631 4.215631 4.783233 0.000000 5 N 5.381573 3.407029 5.619106 3.011403 0.000000 6 N 6.198072 4.673009 5.734174 3.115614 1.348595 7 N 7.487688 4.506735 5.763461 4.814846 2.185673 8 N 2.551169 5.225240 7.393339 2.797032 4.522039 9 N 9.328763 12.570225 13.221992 9.008066 10.429903 10 C 7.361506 5.135404 5.788708 4.236683 2.076638 11 C 6.298677 3.293724 5.633395 4.137124 1.342892 12 C 3.966441 2.905166 5.892342 2.415089 1.442021 13 C 3.993422 2.856768 4.868557 1.404578 2.493484 14 C 2.844355 3.065992 5.789480 2.437133 3.822977 15 C 3.753221 3.991310 5.464711 2.908125 5.033180 16 C 1.731540 4.205255 7.104999 2.957270 4.300236 17 C 1.712110 6.241057 9.475715 4.993819 5.949974 18 C 2.538531 6.273893 8.763299 4.101138 5.465139 19 C 8.172123 11.460017 12.314833 7.979501 9.425272 20 C 3.975686 7.546522 9.492266 4.775295 6.240474 21 C 4.688785 8.629796 10.860237 6.111183 7.261969 22 C 6.060151 9.845211 11.672956 6.988383 8.196763 23 C 6.749432 10.108637 11.262245 6.771915 8.244756 24 C 6.283865 9.207804 9.951332 5.598024 7.363323 25 C 4.971699 7.898452 8.994522 4.464871 6.312494 26 C 5.203112 2.364143 3.615168 2.348881 2.871524 27 C 6.352072 3.613875 2.343239 2.639156 3.661606 28 C 7.502476 4.066980 1.343608 4.020333 4.603973 29 C 7.739059 3.611814 2.347022 4.929683 4.932174 30 C 6.831217 2.344210 3.602362 4.780324 4.372387 31 C 5.528766 1.356124 4.054720 3.668715 3.338856 32 H 8.279923 6.181686 6.175689 4.913408 3.114795 33 H 6.213007 2.659735 5.877843 4.676282 2.126067 34 H 4.144001 4.754262 5.716677 0.972230 3.444617 35 H 2.843827 2.358539 6.089393 3.348357 4.012909 36 H 2.442867 7.130234 10.549199 6.050949 6.849830 37 H 4.411145 8.645037 11.383995 6.626896 7.504391 38 H 6.753996 10.702881 12.724805 8.014658 9.053505 39 H 7.106641 9.646493 9.796297 5.765401 7.683448 40 H 4.914387 7.286572 7.974256 3.589149 5.780502 41 H 6.502126 4.497759 2.584041 2.246687 3.928511 42 H 8.763004 4.498326 2.586834 5.969252 5.891992 43 H 7.266513 2.557343 4.498979 5.744433 5.025205 44 H 3.697119 2.323006 6.408458 3.345427 2.051627 45 H 3.623286 3.890639 6.706694 2.570729 2.056938 46 H 4.224687 4.805283 5.410884 2.565143 5.211979 47 H 3.539113 4.577216 6.402260 3.902243 5.932044 48 H 4.648286 3.725421 4.679285 3.269545 5.180948 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846359 6.685958 0.000000 9 N 9.802459 12.009775 7.607110 0.000000 10 C 1.318864 1.356005 6.148266 10.857462 0.000000 11 C 2.201574 1.318223 5.760041 11.721210 2.082555 12 C 2.439448 3.586974 3.289139 9.912054 3.467111 13 C 3.200913 4.418593 2.955132 9.963431 4.225015 14 C 4.644591 5.818652 2.463630 10.008941 5.715814 15 C 5.692934 6.888729 3.133443 10.287317 6.727843 16 C 4.969149 6.462697 1.301349 8.865832 6.186798 17 C 6.457535 8.096018 2.300788 7.744512 7.710950 18 C 5.735021 7.614990 1.376318 6.843999 7.039734 19 C 8.877252 11.092773 6.465359 1.159305 9.986761 20 C 6.213905 8.285733 2.455676 5.377983 7.509305 21 C 7.218195 9.248123 3.729227 4.819467 8.471464 22 C 7.961599 10.073545 4.867497 3.501174 9.170406 23 C 7.824760 10.033334 5.070906 2.586476 9.005060 24 C 6.909037 9.155033 4.228733 3.501992 8.105912 25 C 6.045595 8.245039 2.849339 4.821080 7.314005 26 C 3.629035 4.166222 4.411391 11.314357 4.264307 27 C 4.008826 4.540353 5.169768 11.529904 4.474912 28 C 4.973157 4.961098 6.512333 12.854708 5.132478 29 C 5.561676 5.071168 7.179931 13.913678 5.583642 30 C 5.290992 4.729111 6.659033 13.743788 5.410179 31 C 4.375641 4.264038 5.336791 12.506165 4.771112 32 H 2.094341 2.144581 6.878288 10.883326 1.077380 33 H 3.224492 2.146678 6.089687 12.470963 3.140214 34 H 3.489366 5.407939 1.967714 8.146245 4.735036 35 H 5.065445 5.869300 3.314981 10.914989 6.008300 36 H 7.344615 8.953471 3.340410 7.705255 8.576618 37 H 7.610755 9.502840 4.075152 5.620153 8.844110 38 H 8.829064 10.891541 5.825493 3.482317 10.005581 39 H 7.090303 9.348929 4.862103 3.484378 8.221544 40 H 5.507778 7.693069 2.492085 5.632723 6.770130 41 H 3.959246 4.911745 4.922418 10.755446 4.542885 42 H 6.473348 5.757245 8.248444 14.921782 6.350058 43 H 6.046191 5.200199 7.413640 14.632949 6.069604 44 H 3.282814 3.900791 3.764337 10.636250 4.106706 45 H 2.614788 4.194881 2.694315 8.932753 3.811820 46 H 5.622764 7.071650 2.925275 9.532140 6.709854 47 H 6.653362 7.842080 3.442730 10.484638 7.719389 48 H 5.883862 6.795918 4.133263 11.228490 6.764142 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437222 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865818 3.896836 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504110 1.499575 2.477744 17 C 7.055181 4.644168 4.772863 3.903953 4.683427 18 C 6.702957 4.263322 4.239471 3.656741 4.326445 19 C 10.730652 8.837583 8.883699 8.882144 9.192072 20 C 7.543878 5.242738 5.251220 4.913005 5.438455 21 C 8.528476 6.307847 6.508929 6.130998 6.726005 22 C 9.482932 7.379758 7.568380 7.321357 7.829961 23 C 9.563748 7.549636 7.587095 7.508789 7.869234 24 C 8.699953 6.689542 6.544505 6.558755 6.808132 25 C 7.654246 5.489334 5.290280 5.200566 5.507938 26 C 3.286704 2.527579 1.516863 2.516092 3.004562 27 C 4.015967 3.635032 2.525562 3.555352 3.568936 28 C 4.597032 4.770492 3.793367 4.696419 4.573081 29 C 4.611669 5.105909 4.334036 5.072250 5.081587 30 C 3.982523 4.384334 3.832070 4.406302 4.702617 31 C 3.267449 3.082450 2.547025 3.133514 3.707966 32 H 3.122628 4.453057 5.120709 6.636831 7.565496 33 H 1.077258 2.824840 3.698146 4.708396 5.895285 34 H 4.697018 2.633757 1.919646 2.483462 3.013884 35 H 4.636692 2.754303 2.157624 1.089691 2.154098 36 H 7.920515 5.584633 5.822693 4.937013 5.689044 37 H 8.702537 6.485035 6.814066 6.306313 7.010532 38 H 10.308100 8.251584 8.534832 8.253754 8.806361 39 H 9.004952 7.135395 6.874188 7.026181 7.143489 40 H 7.113544 4.984479 4.556689 4.566853 4.735533 41 H 4.521923 3.892938 2.721754 3.781077 3.655997 42 H 5.435048 6.152902 5.413375 6.115619 6.037970 43 H 4.440108 5.042623 4.676277 5.094728 5.453760 44 H 2.641367 1.086392 2.182793 2.664380 4.134891 45 H 3.273559 1.087388 2.157177 2.845428 4.211862 46 H 6.180253 4.173876 2.771177 2.157545 1.088315 47 H 6.752943 4.686626 3.498717 2.163836 1.088399 48 H 5.817131 4.236191 2.805020 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714053 3.015632 2.496410 3.708590 1.398779 22 C 5.964571 4.392814 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192136 5.723865 10.261826 6.736606 27 C 4.828746 7.189105 6.532483 10.539391 7.366123 28 C 6.072043 8.467771 7.876918 11.882621 8.742278 29 C 6.522588 8.911172 8.508720 12.903275 9.519758 30 C 5.828409 8.133713 7.910528 12.685543 9.047988 31 C 4.499302 6.780707 6.560073 11.429114 7.715329 32 H 7.056292 8.494555 7.725651 10.095548 8.029972 33 H 5.475627 7.186645 7.019927 11.443255 8.012781 34 H 2.475536 4.219789 3.209181 7.091238 3.807392 35 H 2.117475 4.259311 4.326529 9.774636 5.691124 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825102 2.719385 2.721822 4.570812 2.155594 38 H 6.851587 5.051152 4.634887 2.667019 3.396711 39 H 6.157447 5.875627 4.619386 2.667693 3.397125 40 H 3.755726 4.031666 2.676578 4.580872 2.144142 41 H 4.849164 7.104833 6.271765 9.807072 6.924398 42 H 7.579835 9.970936 9.580765 13.925787 10.588275 43 H 6.473450 8.682429 8.600893 13.557668 9.809160 44 H 3.045360 4.663001 4.600172 9.537636 5.744812 45 H 2.630129 3.928274 3.453825 7.855806 4.313779 46 H 2.745230 4.783686 4.141573 8.473415 5.015267 47 H 2.699280 4.526979 4.395811 9.380770 5.560401 48 H 3.427759 5.713907 5.375408 10.150909 6.475477 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782426 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015889 9.054919 9.002524 7.889269 6.678345 27 C 8.708368 9.621421 9.373726 8.144679 7.051943 28 C 10.085315 11.002973 10.737494 9.490132 8.418093 29 C 10.820800 11.835279 11.697767 10.510042 9.360666 30 C 10.278922 11.387229 11.410092 10.320373 9.088972 31 C 8.922702 10.050320 10.128452 9.088299 7.828898 32 H 8.952241 9.515774 9.234391 8.341131 7.701011 33 H 8.978913 10.029546 10.217096 9.383547 8.255746 34 H 5.152285 6.030247 5.847312 4.707363 3.523079 35 H 6.801946 8.063850 8.378087 7.511905 6.140011 36 H 2.910536 4.235526 5.267107 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862693 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289053 9.090362 8.710392 7.424919 6.429677 42 H 11.895434 12.901276 12.738043 11.530911 10.401180 43 H 10.988961 12.147508 12.255266 11.215585 9.954332 44 H 6.706744 7.877189 8.208309 7.448640 6.200748 45 H 5.307375 6.353982 6.568855 5.799321 4.633395 46 H 6.364383 7.339686 7.212946 6.060939 4.841261 47 H 6.750101 7.894863 8.043448 7.082341 5.781852 48 H 7.781508 8.868941 8.853007 7.736399 6.466836 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376861 1.387951 0.000000 31 C 1.389940 2.373265 2.711137 2.385811 1.380352 32 H 5.146323 5.145777 5.725005 6.274587 6.269643 33 H 3.384872 4.294114 4.722456 4.435557 3.549229 34 H 3.181955 3.591303 4.973009 5.854834 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037526 36 H 7.235107 8.257754 9.529646 9.937898 9.111985 37 H 8.324853 9.154300 10.513511 11.134191 10.470016 38 H 10.034910 10.648244 12.030671 12.830848 12.334624 39 H 8.106705 8.179940 9.477239 10.591404 10.541740 40 H 5.850870 6.104211 7.452398 8.450272 8.274821 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443952 4.433378 5.669100 6.124915 5.452021 46 H 3.360020 3.612568 4.717614 5.485744 5.324486 47 H 3.996336 4.612021 5.523576 5.913418 5.448347 48 H 2.664204 3.039445 3.796032 4.215358 3.950268 31 32 33 34 35 31 C 0.000000 32 H 5.728689 0.000000 33 H 2.925734 4.152311 0.000000 34 H 4.416534 5.378300 5.239274 0.000000 35 H 2.802892 7.007228 4.400775 3.492135 0.000000 36 H 7.762262 9.341248 8.022063 5.255968 5.199289 37 H 9.095799 9.397737 9.049963 5.699049 6.827648 38 H 10.983223 10.334330 10.833359 7.059795 8.936281 39 H 9.382262 8.349164 9.756873 4.967994 8.038922 40 H 7.071486 7.170610 7.728463 2.697829 5.585444 41 H 3.358204 5.068124 4.992469 3.153529 4.414106 42 H 3.376697 6.959415 5.209191 6.904071 5.946094 43 H 2.129267 6.949298 3.779357 6.532674 4.528914 44 H 2.970169 5.152674 2.544651 3.532849 2.452074 45 H 4.131224 4.678899 3.707837 2.392747 3.254894 46 H 4.353078 7.437923 6.386815 2.556867 3.053972 47 H 4.501049 8.581248 6.690965 3.842509 2.509440 48 H 3.199733 7.599696 5.770422 3.655836 2.478265 36 37 38 39 40 36 H 0.000000 37 H 2.265512 0.000000 38 H 4.687313 2.449921 0.000000 39 H 6.302864 4.943188 4.290755 0.000000 40 H 4.767180 4.285360 4.942160 2.466540 0.000000 41 H 8.178085 8.845919 10.140908 7.356130 5.430035 42 H 10.993077 12.212249 13.901604 11.573613 9.471825 43 H 9.607860 11.095352 13.061157 11.490788 9.186460 44 H 5.523362 6.715932 8.683757 7.987631 5.781657 45 H 4.825284 5.497370 7.203567 6.322886 4.276753 46 H 5.801261 6.804501 8.360332 6.285790 3.968491 47 H 5.430075 6.938891 8.819479 7.495993 5.128576 48 H 6.718442 8.073490 9.858046 7.989941 5.623975 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243965 4.713563 0.000000 45 H 4.477667 7.181804 6.118635 1.767398 0.000000 46 H 3.373218 6.437555 6.188001 4.651094 4.329902 47 H 4.721968 6.817020 6.074868 4.767973 4.905322 48 H 3.317009 5.104618 4.705769 4.427637 4.775943 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0704000 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770160286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371688276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000037 -0.000030 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 0.000004683 0.000001685 2 9 0.000002566 0.000003712 0.000001754 3 9 -0.000002287 -0.000001607 -0.000000754 4 8 -0.000001018 -0.000000805 -0.000000379 5 7 0.000003935 -0.000001455 0.000000622 6 7 0.000003758 -0.000003151 -0.000000729 7 7 0.000006037 -0.000002562 0.000000082 8 7 -0.000001002 0.000000863 0.000000148 9 7 -0.000003207 -0.000006707 -0.000002907 10 6 0.000005388 -0.000003875 -0.000000511 11 6 0.000005725 -0.000000478 0.000000508 12 6 0.000002753 0.000000908 0.000000619 13 6 0.000000550 0.000000391 0.000000419 14 6 -0.000000925 0.000002844 0.000000944 15 6 -0.000003339 0.000002889 0.000000276 16 6 -0.000001269 0.000002860 0.000000709 17 6 -0.000000230 0.000003322 0.000001280 18 6 -0.000001137 0.000001278 0.000000264 19 6 -0.000003236 -0.000005283 -0.000002296 20 6 -0.000001544 -0.000000364 -0.000000382 21 6 -0.000000918 -0.000000282 -0.000000197 22 6 -0.000001556 -0.000001819 -0.000000776 23 6 -0.000002306 -0.000003717 -0.000001775 24 6 -0.000003085 -0.000003735 -0.000001960 25 6 -0.000002526 -0.000002142 -0.000001217 26 6 0.000000046 0.000000858 0.000000172 27 6 -0.000001006 -0.000000409 -0.000000275 28 6 -0.000000442 -0.000000479 -0.000000699 29 6 -0.000000030 0.000001173 0.000000595 30 6 0.000001289 0.000002600 0.000001204 31 6 0.000001562 0.000002353 0.000000996 32 1 0.000005580 -0.000005653 -0.000001052 33 1 0.000005847 0.000000693 0.000001108 34 1 -0.000001134 -0.000001014 -0.000000517 35 1 0.000000043 0.000004052 0.000001442 36 1 -0.000000105 0.000003881 0.000001371 37 1 -0.000000058 0.000001010 0.000000350 38 1 -0.000000939 -0.000001826 -0.000000807 39 1 -0.000003896 -0.000005144 -0.000002448 40 1 -0.000003084 -0.000002246 -0.000001271 41 1 -0.000001816 -0.000001758 -0.000000877 42 1 0.000000160 0.000001266 0.000000424 43 1 0.000002285 0.000003792 0.000001699 44 1 0.000003442 0.000001857 0.000001349 45 1 0.000002633 0.000000068 0.000000397 46 1 -0.000004186 0.000001566 -0.000000024 47 1 -0.000004118 0.000004442 0.000000850 48 1 -0.000003424 0.000003148 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000087 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 9.14D-11 DEPred=-4.43D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.32877643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46032 0.53968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 -0.00000 0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 -0.00000 0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 0.00000 2.64068 R40 2.61228 -0.00000 -0.00000 0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 -0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 -0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 -0.00000 0.00000 -0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A18 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 -0.00000 -0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 0.00000 1.93944 A26 1.91449 -0.00000 -0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 -0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 -0.00000 0.00000 -0.00000 0.00000 1.91803 A34 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 0.00000 0.00000 1.89878 A37 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A40 2.15020 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14723 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 0.00000 -0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 0.00000 0.00000 2.24799 A45 1.98935 0.00000 0.00000 -0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 0.00000 -0.00000 2.10837 A52 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 -0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A55 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A59 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A60 2.09006 -0.00000 -0.00000 0.00000 -0.00000 2.09006 A61 2.09292 0.00000 -0.00000 0.00000 -0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A63 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A64 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 0.00000 2.09309 A66 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 0.00000 2.13491 A68 2.04492 -0.00000 -0.00000 -0.00000 -0.00000 2.04492 A69 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A70 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A71 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A72 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A73 2.07452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.385076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902077 8.102036 6.705064 2 9 0 -1.702561 11.028479 3.033283 3 9 0 2.318822 9.176357 -0.076746 4 8 0 1.178283 8.316391 4.488226 5 7 0 1.080220 11.285389 4.982136 6 7 0 2.363797 11.070259 5.335486 7 7 0 2.163366 13.021384 4.213837 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574663 4.013494 12.030614 10 6 0 2.969206 12.138466 4.854015 11 6 0 0.981878 12.445086 4.312215 12 6 0 0.046751 10.313271 5.239723 13 6 0 0.063704 9.133611 4.237819 14 6 0 -1.257056 8.317694 4.394703 15 6 0 -1.259699 7.087767 3.486260 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170229 7.374749 8.071364 18 6 0 -0.876682 7.028117 7.795299 19 6 0 2.819462 4.524378 11.314613 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207156 6.275938 10.079600 22 6 0 0.688102 5.664669 10.935348 23 6 0 1.889301 5.153241 10.433620 24 6 0 2.179067 5.260917 9.070853 25 6 0 1.273971 5.871913 8.223266 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220309 9.175149 1.993046 28 6 0 1.315260 9.632003 0.691715 29 6 0 0.419267 10.535679 0.152278 30 6 0 -0.609691 11.000314 0.959599 31 6 0 -0.701803 10.541722 2.258283 32 1 0 4.029114 12.288349 4.975988 33 1 0 0.044325 12.819368 3.936196 34 1 0 0.998554 7.859062 5.327142 35 1 0 -2.084889 8.972562 4.124027 36 1 0 -2.727225 7.231634 8.980899 37 1 0 -1.123487 6.681942 10.483713 38 1 0 0.467925 5.586091 11.989912 39 1 0 3.106885 4.864924 8.684404 40 1 0 1.491742 5.950161 7.168688 41 1 0 1.938768 8.470454 2.379782 42 1 0 0.529065 10.867685 -0.869143 43 1 0 -1.335770 11.712390 0.596537 44 1 0 -0.907771 10.831030 5.207144 45 1 0 0.197781 9.919849 6.242131 46 1 0 -0.407935 6.452240 3.720850 47 1 0 -2.174139 6.514490 3.626848 48 1 0 -1.195193 7.385565 2.441262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846120 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381533 3.407037 5.619113 3.011398 0.000000 6 N 6.198025 4.673024 5.734208 3.115620 1.348595 7 N 7.487650 4.506747 5.763462 4.814836 2.185673 8 N 2.551168 5.225248 7.393333 2.797032 4.522054 9 N 9.328763 12.570246 13.221969 9.008062 10.429945 10 C 7.361461 5.135421 5.788738 4.236681 2.076638 11 C 6.298644 3.293730 5.633381 4.137110 1.342893 12 C 3.966405 2.905167 5.892344 2.415087 1.442020 13 C 3.993407 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753245 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104997 2.957268 4.300232 17 C 1.712111 6.241051 9.475709 4.993806 5.949945 18 C 2.538531 6.273896 8.763291 4.101129 5.465136 19 C 8.172122 11.460037 12.314812 7.979498 9.425311 20 C 3.975686 7.546532 9.492254 4.775288 6.240486 21 C 4.688787 8.629801 10.860219 6.111166 7.261961 22 C 6.060152 9.845220 11.672935 6.988368 8.196767 23 C 6.749431 10.108654 11.262226 6.771911 8.244788 24 C 6.283863 9.207826 9.951319 5.598031 7.363378 25 C 4.971696 7.898471 8.994513 4.464880 6.312542 26 C 5.203103 2.364143 3.615168 2.348882 2.871529 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502473 4.066980 1.343607 4.020335 4.603981 29 C 7.739053 3.611814 2.347022 4.929685 4.932185 30 C 6.831209 2.344210 3.602362 4.780324 4.372398 31 C 5.528755 1.356124 4.054720 3.668715 3.338865 32 H 8.279875 6.181705 6.175736 4.913411 3.114795 33 H 6.212981 2.659727 5.877802 4.676260 2.126067 34 H 4.143987 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549193 6.050934 6.849794 37 H 4.411149 8.645034 11.383974 6.626871 7.504358 38 H 6.753999 10.702887 12.724781 8.014639 9.053498 39 H 7.106638 9.646521 9.796287 5.765417 7.683524 40 H 4.914382 7.286595 7.974253 3.589175 5.780573 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586834 5.969254 5.892004 43 H 7.266504 2.557343 4.498978 5.744434 5.025218 44 H 3.697084 2.323005 6.408458 3.345426 2.051628 45 H 3.623240 3.890639 6.706698 2.570729 2.056936 46 H 4.224701 4.805285 5.410892 2.565153 5.211983 47 H 3.539154 4.577205 6.402253 3.902250 5.932043 48 H 4.648311 3.725417 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685970 0.000000 9 N 9.802493 12.009823 7.607107 0.000000 10 C 1.318864 1.356005 6.148275 10.857501 0.000000 11 C 2.201574 1.318223 5.760056 11.721261 2.082555 12 C 2.439447 3.586973 3.289158 9.912092 3.467110 13 C 3.200922 4.418590 2.955136 9.963437 4.225020 14 C 4.644596 5.818652 2.463628 10.008935 5.715817 15 C 5.692944 6.888727 3.133428 10.287284 6.727850 16 C 4.969141 6.462693 1.301349 8.865831 6.186791 17 C 6.457492 8.095990 2.300788 7.744513 7.710909 18 C 5.735006 7.614986 1.376318 6.843999 7.039721 19 C 8.877282 11.092817 6.465357 1.159306 9.986795 20 C 6.213904 8.285744 2.455675 5.377983 7.509306 21 C 7.218166 9.248113 3.729226 4.819467 8.471437 22 C 7.961583 10.073548 4.867496 3.501174 9.170392 23 C 7.824782 10.033369 5.070904 2.586476 9.005085 24 C 6.909091 9.155091 4.228731 3.501991 8.105968 25 C 6.045643 8.245088 2.849338 4.821079 7.314052 26 C 3.629057 4.166223 4.411392 11.314358 4.264325 27 C 4.008854 4.540351 5.169765 11.529893 4.474934 28 C 4.973191 4.961102 6.512329 12.854695 5.132508 29 C 5.561710 5.071180 7.179929 13.913673 5.583677 30 C 5.291021 4.729126 6.659034 13.743793 5.410210 31 C 4.375663 4.264048 5.336794 12.506173 4.771134 32 H 2.094341 2.144582 6.878295 10.883359 1.077380 33 H 3.224491 2.146679 6.089703 12.471019 3.140215 34 H 3.489376 5.407939 1.967711 8.146243 4.735041 35 H 5.065449 5.869302 3.314983 10.914990 6.008304 36 H 7.344561 8.953434 3.340411 7.705257 8.576567 37 H 7.610697 9.502803 4.075151 5.620154 8.844054 38 H 8.829032 10.891531 5.825492 3.482318 10.005551 39 H 7.090389 9.349013 4.862102 3.484376 8.221633 40 H 5.507859 7.693141 2.492083 5.632723 6.770209 41 H 3.959271 4.911738 4.922412 10.755427 4.542901 42 H 6.473384 5.757260 8.248441 14.921774 6.350095 43 H 6.046219 5.200219 7.413643 14.632959 6.069636 44 H 3.282812 3.900794 3.764359 10.636294 4.106707 45 H 2.614780 4.194881 2.694336 8.932799 3.811814 46 H 5.622779 7.071653 2.925249 9.532090 6.709866 47 H 6.653371 7.842077 3.442720 10.484608 7.719394 48 H 5.883869 6.795910 4.133247 11.228449 6.764146 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437214 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865811 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891951 2.504108 1.499575 2.477745 17 C 7.055161 4.644147 4.772852 3.903954 4.683439 18 C 6.702960 4.263324 4.239469 3.656739 4.326440 19 C 10.730699 8.837618 8.883706 8.882139 9.192041 20 C 7.543895 5.242754 5.251221 4.913002 5.438440 21 C 8.528476 6.307847 6.508921 6.130995 6.725997 22 C 9.482945 7.379768 7.568377 7.321353 7.829946 23 C 9.563787 7.549667 7.587101 7.508784 7.869206 24 C 8.700010 6.689590 6.544519 6.558750 6.808096 25 C 7.654295 5.489377 5.290294 5.200561 5.507905 26 C 3.286695 2.527580 1.516864 2.516092 3.004560 27 C 4.015953 3.635034 2.525562 3.555352 3.568934 28 C 4.597021 4.770495 3.793368 4.696418 4.573077 29 C 4.611664 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133513 3.707962 32 H 3.122628 4.453056 5.120717 6.636836 7.565507 33 H 1.077258 2.824838 3.698129 4.708386 5.895267 34 H 4.697017 2.633764 1.919647 2.483458 3.013877 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920488 5.584606 5.822681 4.937015 5.689059 37 H 8.702515 6.485016 6.814051 6.306311 7.010534 38 H 10.308102 8.251586 8.534824 8.253751 8.806350 39 H 9.005029 7.135457 6.874210 7.026175 7.143444 40 H 7.113610 4.984540 4.556713 4.566847 4.735489 41 H 4.521906 3.892939 2.721754 3.781077 3.655997 42 H 5.435044 6.152906 5.413376 6.115617 6.037963 43 H 4.440113 5.042626 4.676277 5.094726 5.453753 44 H 2.641372 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845425 4.211860 46 H 6.180250 4.173880 2.771182 2.157545 1.088315 47 H 6.752936 4.686625 3.498717 2.163836 1.088398 48 H 5.817118 4.236186 2.805015 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140315 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192128 5.723861 10.261828 6.736605 27 C 4.828745 7.189098 6.532477 10.539381 7.366116 28 C 6.072041 8.467765 7.876912 11.882610 8.742270 29 C 6.522586 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685548 9.047989 31 C 4.499301 6.780700 6.560072 11.429122 7.715331 32 H 7.056284 8.494508 7.725632 10.095576 8.029966 33 H 5.475625 7.186636 7.019937 11.443307 8.012805 34 H 2.475530 4.219774 3.209171 7.091236 3.807385 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271756 9.807056 6.924386 42 H 7.579832 9.970930 9.580760 13.925781 10.588270 43 H 6.473448 8.682424 8.600893 13.557677 9.809164 44 H 3.045360 4.662986 4.600181 9.537678 5.744834 45 H 2.630123 3.928243 3.453826 7.855850 4.313799 46 H 2.745225 4.783688 4.141557 8.473368 5.015238 47 H 2.699287 4.527006 4.395816 9.380742 5.560393 48 H 3.427759 5.713918 5.375401 10.150872 6.475459 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015881 9.054914 9.002525 7.889277 6.678353 27 C 8.708354 9.621407 9.373717 8.144677 7.051942 28 C 10.085301 11.002958 10.737483 9.490127 8.418090 29 C 10.820791 11.835270 11.697762 10.510042 9.360667 30 C 10.278919 11.387227 11.410096 10.320382 9.088979 31 C 8.922700 10.050320 10.128459 9.088312 7.828909 32 H 8.952202 9.515749 9.234409 8.341186 7.701057 33 H 8.978927 10.029571 10.217141 9.383603 8.255794 34 H 5.152269 6.030234 5.847309 4.707371 3.523088 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235529 5.267109 5.288055 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289034 9.090342 8.710377 7.424911 6.429672 42 H 11.895425 12.901267 12.738036 11.530909 10.401179 43 H 10.988961 12.147510 12.255273 11.215597 9.954342 44 H 6.706754 7.877209 8.208347 7.448689 6.200793 45 H 5.307374 6.353995 6.568894 5.799380 4.633451 46 H 6.364361 7.339656 7.212903 6.060887 4.841212 47 H 6.750106 7.894859 8.043426 7.082304 5.781819 48 H 7.781497 8.868923 8.852975 7.736358 6.466799 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146346 5.145808 5.725049 6.274634 6.269683 33 H 3.384842 4.294077 4.722418 4.435522 3.549200 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235098 8.257746 9.529640 9.937891 9.111978 37 H 8.324839 9.154282 10.513494 11.134178 10.470007 38 H 10.034900 10.648227 12.030654 12.830836 12.334620 39 H 8.106719 8.179944 9.477238 10.591408 10.541753 40 H 5.850886 6.104219 7.452401 8.450277 8.274832 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452023 46 H 3.360026 3.612577 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448333 48 H 2.664195 3.039434 3.796020 4.215347 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728717 0.000000 33 H 2.925708 4.152312 0.000000 34 H 4.416534 5.378307 5.239267 0.000000 35 H 2.802890 7.007234 4.400768 3.492133 0.000000 36 H 7.762254 9.341188 8.022051 5.255953 5.199291 37 H 9.095791 9.397666 9.049959 5.699025 6.827652 38 H 10.983220 10.334285 10.833378 7.059778 8.936285 39 H 9.382280 8.349257 9.756943 4.968011 8.038921 40 H 7.071502 7.170692 7.728520 2.697856 5.585441 41 H 3.358203 5.068151 4.992434 3.153527 4.414105 42 H 3.376697 6.959467 5.209157 6.904070 5.946091 43 H 2.129267 6.949338 3.779337 6.532674 4.528910 44 H 2.970169 5.152674 2.544658 3.532855 2.452072 45 H 4.131225 4.678892 3.707843 2.392757 3.254889 46 H 4.353082 7.437939 6.386801 2.556860 3.053972 47 H 4.501038 8.581257 6.690947 3.842507 2.509436 48 H 3.199725 7.599705 5.770394 3.655822 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265521 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767176 4.285360 4.942160 2.466541 0.000000 41 H 8.178076 8.845896 10.140884 7.356127 5.430040 42 H 10.993072 12.212236 13.901592 11.573615 9.471828 43 H 9.607854 11.095347 13.061158 11.490804 9.186472 44 H 5.523341 6.715925 8.683770 7.987692 5.781712 45 H 4.825247 5.497345 7.203569 6.322963 4.276829 46 H 5.801265 6.804490 8.360306 6.285730 3.968430 47 H 5.430108 6.938912 8.819482 7.495943 5.128526 48 H 6.718458 8.073490 9.858031 7.989889 5.623928 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188003 4.651097 4.329903 47 H 4.721967 6.817005 6.074851 4.767971 4.905322 48 H 3.316998 5.104606 4.705761 4.427635 4.775938 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769557237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371085196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000024 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000004699 0.000001701 2 9 0.000002578 0.000003761 0.000001734 3 9 -0.000002034 -0.000001728 -0.000000966 4 8 -0.000000870 -0.000001049 -0.000000505 5 7 0.000003960 -0.000001020 0.000000297 6 7 0.000003882 -0.000003185 -0.000000546 7 7 0.000006266 -0.000002592 0.000000163 8 7 -0.000001220 0.000001022 0.000000159 9 7 -0.000003302 -0.000006688 -0.000002849 10 6 0.000005310 -0.000003845 -0.000000616 11 6 0.000005529 -0.000000728 0.000000600 12 6 0.000002709 0.000000522 0.000000595 13 6 0.000000262 0.000000687 0.000000247 14 6 -0.000000882 0.000002785 0.000000835 15 6 -0.000003347 0.000002984 0.000000535 16 6 -0.000000846 0.000002659 0.000000793 17 6 -0.000000376 0.000003257 0.000001101 18 6 -0.000001043 0.000001294 0.000000307 19 6 -0.000003283 -0.000005125 -0.000002644 20 6 -0.000001545 -0.000000388 -0.000000354 21 6 -0.000000930 -0.000000325 -0.000000207 22 6 -0.000001260 -0.000001981 -0.000000969 23 6 -0.000002355 -0.000003722 -0.000001604 24 6 -0.000003089 -0.000003771 -0.000001629 25 6 -0.000002522 -0.000002169 -0.000001180 26 6 0.000000225 0.000000910 0.000000326 27 6 -0.000000948 -0.000000524 -0.000000270 28 6 -0.000000894 -0.000000367 -0.000000277 29 6 0.000000150 0.000001220 0.000000442 30 6 0.000001326 0.000002585 0.000001209 31 6 0.000001389 0.000002381 0.000001045 32 1 0.000005578 -0.000005640 -0.000001118 33 1 0.000005842 0.000000833 0.000001247 34 1 -0.000001115 -0.000001008 -0.000000527 35 1 -0.000000031 0.000004075 0.000001456 36 1 -0.000000053 0.000003879 0.000001380 37 1 -0.000000091 0.000001017 0.000000346 38 1 -0.000000969 -0.000001821 -0.000000830 39 1 -0.000003924 -0.000005075 -0.000002454 40 1 -0.000003054 -0.000002207 -0.000001301 41 1 -0.000001793 -0.000001738 -0.000000904 42 1 0.000000148 0.000001266 0.000000455 43 1 0.000002277 0.000003799 0.000001715 44 1 0.000003436 0.000001997 0.000001266 45 1 0.000002609 0.000000009 0.000000436 46 1 -0.000004173 0.000001574 -0.000000099 47 1 -0.000004136 0.000004356 0.000000893 48 1 -0.000003438 0.000003121 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006688 RMS 0.000002402 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 0.000000042 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -9.19D-11 DEPred=-4.39D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.00004401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66099 0.33901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00000 0.00000 -0.00000 0.00000 3.27214 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.253978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102022 6.705059 2 9 0 -1.702555 11.028485 3.033291 3 9 0 2.318813 9.176356 -0.076752 4 8 0 1.178281 8.316382 4.488220 5 7 0 1.080228 11.285382 4.982134 6 7 0 2.363808 11.070246 5.335471 7 7 0 2.163372 13.021379 4.213837 8 7 0 -0.479515 7.325995 6.511641 9 7 0 3.574667 4.013516 12.030625 10 6 0 2.969216 12.138454 4.854001 11 6 0 0.981884 12.445084 4.312223 12 6 0 0.046759 10.313266 5.239725 13 6 0 0.063705 9.133607 4.237818 14 6 0 -1.257058 8.317694 4.394703 15 6 0 -1.259707 7.087770 3.486257 16 6 0 -1.426517 7.894089 5.823187 17 6 0 -2.170235 7.374735 8.071358 18 6 0 -0.876685 7.028112 7.795298 19 6 0 2.819465 4.524395 11.314621 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207167 6.275924 10.079597 22 6 0 0.688092 5.664660 10.935348 23 6 0 1.889302 5.153252 10.433626 24 6 0 2.179077 5.260941 9.070861 25 6 0 1.273980 5.871932 8.223272 26 6 0 0.190968 9.630617 2.810352 27 6 0 1.220305 9.175146 1.993043 28 6 0 1.315254 9.632004 0.691712 29 6 0 0.419265 10.535685 0.152280 30 6 0 -0.609690 11.000322 0.959605 31 6 0 -0.701801 10.541727 2.258288 32 1 0 4.029126 12.288333 4.975965 33 1 0 0.044328 12.819372 3.936216 34 1 0 0.998554 7.859055 5.327138 35 1 0 -2.084889 8.972566 4.124030 36 1 0 -2.727233 7.231615 8.980892 37 1 0 -1.123506 6.681912 10.483706 38 1 0 0.467908 5.586072 11.989909 39 1 0 3.106903 4.864963 8.684416 40 1 0 1.491758 5.950190 7.168696 41 1 0 1.938762 8.470447 2.379774 42 1 0 0.529062 10.867694 -0.869140 43 1 0 -1.335766 11.712402 0.596546 44 1 0 -0.907762 10.831027 5.207151 45 1 0 0.197792 9.919841 6.242131 46 1 0 -0.407945 6.452240 3.720844 47 1 0 -2.174149 6.514496 3.626845 48 1 0 -1.195202 7.385570 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846125 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648622 4.215631 4.783235 0.000000 5 N 5.381547 3.407032 5.619111 3.011400 0.000000 6 N 6.198042 4.673017 5.734196 3.115618 1.348595 7 N 7.487663 4.506741 5.763464 4.814841 2.185673 8 N 2.551168 5.225244 7.393335 2.797032 4.522050 9 N 9.328763 12.570238 13.221976 9.008062 10.429932 10 C 7.361477 5.135413 5.788729 4.236683 2.076638 11 C 6.298654 3.293726 5.633388 4.137116 1.342893 12 C 3.966417 2.905166 5.892344 2.415088 1.442020 13 C 3.993412 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753237 3.991307 5.464708 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300234 17 C 1.712111 6.241053 9.475711 4.993810 5.949956 18 C 2.538531 6.273894 8.763294 4.101132 5.465139 19 C 8.172122 11.460029 12.314819 7.979498 9.425300 20 C 3.975686 7.546528 9.492258 4.775290 6.240484 21 C 4.688786 8.629800 10.860226 6.111172 7.261968 22 C 6.060152 9.845218 11.672943 6.988374 8.196770 23 C 6.749432 10.108648 11.262233 6.771912 8.244779 24 C 6.283864 9.207817 9.951323 5.598027 7.363358 25 C 4.971697 7.898463 8.994515 4.464875 6.312524 26 C 5.203106 2.364142 3.615168 2.348882 2.871527 27 C 6.352068 3.613875 2.343239 2.639158 3.661610 28 C 7.502474 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929685 4.932181 30 C 6.831211 2.344210 3.602362 4.780324 4.372393 31 C 5.528758 1.356124 4.054720 3.668715 3.338860 32 H 8.279892 6.181696 6.175720 4.913411 3.114795 33 H 6.212988 2.659727 5.877819 4.676268 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012908 36 H 2.442867 7.130227 10.549195 6.050939 6.849807 37 H 4.411148 8.645038 11.383984 6.626882 7.504377 38 H 6.753998 10.702887 12.724791 8.014647 9.053507 39 H 7.106639 9.646508 9.796289 5.765409 7.683494 40 H 4.914384 7.286583 7.974252 3.589162 5.780543 41 H 6.502123 4.497759 2.584041 2.246689 3.928513 42 H 8.763000 4.498326 2.586835 5.969254 5.892000 43 H 7.266506 2.557343 4.498979 5.744433 5.025212 44 H 3.697094 2.323006 6.408459 3.345426 2.051627 45 H 3.623257 3.890639 6.706697 2.570728 2.056937 46 H 4.224694 4.805286 5.410892 2.565152 5.211984 47 H 3.539142 4.577205 6.402253 3.902249 5.932043 48 H 4.648304 3.725418 4.679273 3.269539 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846367 6.685967 0.000000 9 N 9.802484 12.009809 7.607108 0.000000 10 C 1.318864 1.356005 6.148274 10.857491 0.000000 11 C 2.201574 1.318223 5.760051 11.721245 2.082555 12 C 2.439447 3.586974 3.289152 9.912079 3.467110 13 C 3.200919 4.418591 2.955135 9.963434 4.225018 14 C 4.644594 5.818652 2.463629 10.008937 5.715816 15 C 5.692940 6.888728 3.133433 10.287295 6.727848 16 C 4.969145 6.462695 1.301349 8.865831 6.186795 17 C 6.457509 8.096000 2.300788 7.744513 7.710925 18 C 5.735014 7.614989 1.376318 6.843999 7.039728 19 C 8.877276 11.092805 6.465357 1.159306 9.986788 20 C 6.213908 8.285742 2.455675 5.377983 7.509309 21 C 7.218183 9.248122 3.729227 4.819467 8.471453 22 C 7.961596 10.073553 4.867497 3.501174 9.170404 23 C 7.824779 10.033360 5.070905 2.586476 9.005081 24 C 6.909073 9.155071 4.228731 3.501991 8.105949 25 C 6.045626 8.245070 2.849338 4.821079 7.314036 26 C 3.629048 4.166223 4.411392 11.314357 4.264318 27 C 4.008844 4.540354 5.169766 11.529896 4.474927 28 C 4.973178 4.961102 6.512330 12.854699 5.132498 29 C 5.561697 5.071177 7.179929 13.913674 5.583664 30 C 5.291009 4.729119 6.659033 13.743790 5.410197 31 C 4.375653 4.264043 5.336792 12.506169 4.771125 32 H 2.094341 2.144582 6.878295 10.883352 1.077380 33 H 3.224491 2.146678 6.089697 12.471000 3.140215 34 H 3.489374 5.407941 1.967712 8.146243 4.735042 35 H 5.065447 5.869300 3.314982 10.914989 6.008302 36 H 7.344582 8.953446 3.340411 7.705257 8.576586 37 H 7.610726 9.502824 4.075152 5.620153 8.844083 38 H 8.829052 10.891542 5.825493 3.482318 10.005571 39 H 7.090357 9.348982 4.862102 3.484376 8.221601 40 H 5.507827 7.693112 2.492083 5.632723 6.770178 41 H 3.959262 4.911743 4.922414 10.755433 4.542897 42 H 6.473370 5.757255 8.248442 14.921776 6.350081 43 H 6.046207 5.200210 7.413641 14.632954 6.069622 44 H 3.282813 3.900793 3.764350 10.636278 4.106707 45 H 2.614783 4.194881 2.694330 8.932783 3.811816 46 H 5.622776 7.071655 2.925255 9.532105 6.709866 47 H 6.653368 7.842078 3.442726 10.484622 7.719393 48 H 5.883864 6.795911 4.133251 11.228461 6.764142 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477745 17 C 7.055167 4.644154 4.772855 3.903954 4.683435 18 C 6.702959 4.263324 4.239469 3.656740 4.326442 19 C 10.730684 8.837606 8.883703 8.882140 9.192052 20 C 7.543890 5.242749 5.251220 4.913003 5.438445 21 C 8.528480 6.307850 6.508925 6.130996 6.726000 22 C 9.482945 7.379767 7.568379 7.321355 7.829950 23 C 9.563775 7.549657 7.587099 7.508786 7.869215 24 C 8.699989 6.689572 6.544513 6.558751 6.808109 25 C 7.654277 5.489360 5.290287 5.200562 5.507917 26 C 3.286698 2.527580 1.516864 2.516092 3.004560 27 C 4.015960 3.635034 2.525562 3.555351 3.568934 28 C 4.597027 4.770495 3.793368 4.696418 4.573077 29 C 4.611667 5.105911 4.334036 5.072248 5.081581 30 C 3.982523 4.384335 3.832071 4.406300 4.702612 31 C 3.267447 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120714 6.636835 7.565504 33 H 1.077257 2.824838 3.698135 4.708388 5.895272 34 H 4.697019 2.633762 1.919646 2.483459 3.013879 35 H 4.636690 2.754301 2.157624 1.089690 2.154098 36 H 7.920497 5.584615 5.822685 4.937014 5.689054 37 H 8.702529 6.485028 6.814059 6.306312 7.010533 38 H 10.308108 8.251589 8.534829 8.253752 8.806353 39 H 9.004999 7.135432 6.874199 7.026176 7.143460 40 H 7.113582 4.984514 4.556701 4.566848 4.735505 41 H 4.521914 3.892939 2.721754 3.781076 3.655996 42 H 5.435046 6.152905 5.413376 6.115617 6.037964 43 H 4.440110 5.042625 4.676277 5.094726 5.453755 44 H 2.641370 1.086391 2.182793 2.664379 4.134890 45 H 3.273561 1.087388 2.157177 2.845427 4.211861 46 H 6.180253 4.173880 2.771182 2.157545 1.088315 47 H 6.752937 4.686626 3.498717 2.163836 1.088398 48 H 5.817120 4.236187 2.805015 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496411 3.708589 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427170 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192130 5.723862 10.261827 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876914 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903272 9.519754 30 C 5.828406 8.133709 7.910526 12.685546 9.047988 31 C 4.499301 6.780702 6.560072 11.429119 7.715330 32 H 7.056288 8.494526 7.725641 10.095572 8.029972 33 H 5.475624 7.186638 7.019933 11.443290 8.012797 34 H 2.475532 4.219779 3.209174 7.091236 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825104 2.719387 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157445 5.875626 4.619386 2.667692 3.397125 40 H 3.755724 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924390 42 H 7.579832 9.970932 9.580761 13.925782 10.588271 43 H 6.473448 8.682425 8.600892 13.557674 9.809162 44 H 3.045359 4.662989 4.600176 9.537662 5.744826 45 H 2.630127 3.928255 3.453826 7.855835 4.313793 46 H 2.745225 4.783685 4.141560 8.473382 5.015245 47 H 2.699286 4.527000 4.395817 9.380755 5.560399 48 H 3.427759 5.713915 5.375403 10.150882 6.475464 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054917 9.002525 7.889273 6.678349 27 C 8.708360 9.621413 9.373720 8.144677 7.051941 28 C 10.085307 11.002964 10.737487 9.490127 8.418090 29 C 10.820795 11.835274 11.697763 10.510040 9.360665 30 C 10.278921 11.387228 11.410095 10.320377 9.088974 31 C 8.922702 10.050321 10.128456 9.088306 7.828904 32 H 8.952223 9.515766 9.234408 8.341168 7.701041 33 H 8.978925 10.029566 10.217126 9.383582 8.255775 34 H 5.152275 6.030239 5.847309 4.707366 3.523083 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267109 5.288056 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384216 2.136750 1.079667 41 H 8.289042 9.090350 8.710382 7.424912 6.429672 42 H 11.895429 12.901271 12.738038 11.530909 10.401178 43 H 10.988962 12.147510 12.255270 11.215591 9.954337 44 H 6.706752 7.877203 8.208333 7.448669 6.200774 45 H 5.307378 6.353994 6.568881 5.799357 4.633429 46 H 6.364365 7.339662 7.212915 6.060904 4.841228 47 H 6.750107 7.894863 8.043437 7.082322 5.781835 48 H 7.781500 8.868927 8.852984 7.736370 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146337 5.145797 5.725033 6.274616 6.269667 33 H 3.384853 4.294091 4.722433 4.435535 3.549210 34 H 3.181955 3.591303 4.973009 5.854833 5.615100 35 H 2.708932 3.937823 4.876130 4.948629 4.037523 36 H 7.235101 8.257748 9.529642 9.937893 9.111980 37 H 8.324847 9.154290 10.513503 11.134185 10.470013 38 H 10.034905 10.648235 12.030662 12.830842 12.334623 39 H 8.106712 8.179940 9.477236 10.591404 10.541746 40 H 5.850877 6.104213 7.452397 8.450272 8.274825 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897040 4.195367 5.173843 5.234496 4.261356 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360026 3.612577 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913405 5.448334 48 H 2.664195 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728706 0.000000 33 H 2.925716 4.152312 0.000000 34 H 4.416534 5.378307 5.239270 0.000000 35 H 2.802890 7.007231 4.400768 3.492133 0.000000 36 H 7.762256 9.341211 8.022053 5.255958 5.199291 37 H 9.095796 9.397701 9.049966 5.699035 6.827652 38 H 10.983223 10.334312 10.833376 7.059785 8.936284 39 H 9.382271 8.349223 9.756915 4.968002 8.038920 40 H 7.071493 7.170660 7.728495 2.697843 5.585441 41 H 3.358203 5.068143 4.992448 3.153528 4.414105 42 H 3.376697 6.959448 5.209170 6.904070 5.946091 43 H 2.129267 6.949322 3.779343 6.532674 4.528910 44 H 2.970170 5.152674 2.544655 3.532853 2.452072 45 H 4.131225 4.678894 3.707841 2.392753 3.254892 46 H 4.353082 7.437937 6.386807 2.556862 3.053972 47 H 4.501039 8.581255 6.690950 3.842509 2.509436 48 H 3.199727 7.599699 5.770402 3.655824 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845906 10.140894 7.356125 5.430035 42 H 10.993073 12.212242 13.901598 11.573612 9.471824 43 H 9.607855 11.095351 13.061159 11.490796 9.186465 44 H 5.523346 6.715931 8.683768 7.987667 5.781688 45 H 4.825261 5.497360 7.203573 6.322932 4.276797 46 H 5.801261 6.804490 8.360311 6.285750 3.968452 47 H 5.430099 6.938906 8.819483 7.495965 5.128550 48 H 6.718454 8.073489 9.858035 7.989905 5.623943 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655007 6.243967 4.713564 0.000000 45 H 4.477669 7.181807 6.118636 1.767397 0.000000 46 H 3.373227 6.437560 6.188005 4.651097 4.329903 47 H 4.721966 6.817006 6.074852 4.767970 4.905324 48 H 3.316997 5.104608 4.705763 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703998 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770170428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371698381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000004 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2795 1516. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004715 0.000001677 2 9 0.000002553 0.000003764 0.000001742 3 9 -0.000002071 -0.000001708 -0.000000923 4 8 -0.000000863 -0.000001076 -0.000000480 5 7 0.000003958 -0.000001075 0.000000310 6 7 0.000003882 -0.000003125 -0.000000484 7 7 0.000006264 -0.000002506 0.000000070 8 7 -0.000001289 0.000001008 0.000000074 9 7 -0.000003391 -0.000006655 -0.000002946 10 6 0.000005320 -0.000003948 -0.000000539 11 6 0.000005471 -0.000000773 0.000000567 12 6 0.000002670 0.000000530 0.000000602 13 6 0.000000282 0.000000779 0.000000315 14 6 -0.000000910 0.000002737 0.000000878 15 6 -0.000003337 0.000002955 0.000000508 16 6 -0.000000849 0.000002679 0.000000801 17 6 -0.000000327 0.000003280 0.000001132 18 6 -0.000001074 0.000001282 0.000000369 19 6 -0.000002821 -0.000005417 -0.000002204 20 6 -0.000001511 -0.000000386 -0.000000418 21 6 -0.000000922 -0.000000297 -0.000000223 22 6 -0.000001511 -0.000001849 -0.000000858 23 6 -0.000002558 -0.000003609 -0.000001718 24 6 -0.000003081 -0.000003742 -0.000001986 25 6 -0.000002586 -0.000002151 -0.000001199 26 6 0.000000206 0.000000900 0.000000334 27 6 -0.000000935 -0.000000508 -0.000000295 28 6 -0.000000896 -0.000000331 -0.000000351 29 6 0.000000188 0.000001172 0.000000457 30 6 0.000001340 0.000002571 0.000001178 31 6 0.000001424 0.000002351 0.000001067 32 1 0.000005598 -0.000005623 -0.000001104 33 1 0.000005853 0.000000833 0.000001219 34 1 -0.000001101 -0.000000987 -0.000000563 35 1 -0.000000026 0.000004068 0.000001455 36 1 -0.000000054 0.000003884 0.000001386 37 1 -0.000000077 0.000001040 0.000000355 38 1 -0.000000935 -0.000001819 -0.000000798 39 1 -0.000003880 -0.000005136 -0.000002442 40 1 -0.000003061 -0.000002234 -0.000001270 41 1 -0.000001781 -0.000001734 -0.000000895 42 1 0.000000140 0.000001257 0.000000475 43 1 0.000002253 0.000003806 0.000001704 44 1 0.000003482 0.000001977 0.000001276 45 1 0.000002611 0.000000030 0.000000385 46 1 -0.000004191 0.000001588 -0.000000102 47 1 -0.000004126 0.000004368 0.000000891 48 1 -0.000003437 0.000003116 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000033 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 3.77D-11 DEPred=-9.25D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.32120589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 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D102 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.556217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902063 8.102071 6.705077 2 9 0 -1.702570 11.028466 3.033267 3 9 0 2.318838 9.176355 -0.076735 4 8 0 1.178288 8.316409 4.488240 5 7 0 1.080203 11.285405 4.982137 6 7 0 2.363775 11.070290 5.335513 7 7 0 2.163350 13.021398 4.213835 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574656 4.013448 12.030591 10 6 0 2.969185 12.138495 4.854040 11 6 0 0.981865 12.445092 4.312199 12 6 0 0.046736 10.313284 5.239720 13 6 0 0.063704 9.133619 4.237823 14 6 0 -1.257052 8.317693 4.394705 15 6 0 -1.259682 7.087761 3.486267 16 6 0 -1.426512 7.894097 5.823191 17 6 0 -2.170215 7.374782 8.071377 18 6 0 -0.876676 7.028128 7.795304 19 6 0 2.819456 4.524342 11.314595 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207137 6.275961 10.079604 22 6 0 0.688118 5.664680 10.935348 23 6 0 1.889298 5.153217 10.433608 24 6 0 2.179048 5.260871 9.070836 25 6 0 1.273956 5.871879 8.223255 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220318 9.175152 1.993054 28 6 0 1.315270 9.631998 0.691719 29 6 0 0.419272 10.535663 0.152273 30 6 0 -0.609693 11.000296 0.959588 31 6 0 -0.701805 10.541712 2.258275 32 1 0 4.029090 12.288388 4.976030 33 1 0 0.044316 12.819360 3.936156 34 1 0 0.998555 7.859075 5.327152 35 1 0 -2.084888 8.972554 4.124021 36 1 0 -2.727207 7.231680 8.980917 37 1 0 -1.123452 6.681992 10.483725 38 1 0 0.467954 5.586120 11.989915 39 1 0 3.106851 4.864850 8.684379 40 1 0 1.491713 5.950110 7.168673 41 1 0 1.938781 8.470465 2.379796 42 1 0 0.529071 10.867664 -0.869149 43 1 0 -1.335776 11.712364 0.596518 44 1 0 -0.907788 10.831037 5.207133 45 1 0 0.197762 9.919867 6.242131 46 1 0 -0.407918 6.452238 3.720870 47 1 0 -2.174121 6.514483 3.626848 48 1 0 -1.195164 7.385555 2.441268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846108 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648610 4.215631 4.783237 0.000000 5 N 5.381503 3.407042 5.619118 3.011394 0.000000 6 N 6.197990 4.673035 5.734234 3.115624 1.348594 7 N 7.487622 4.506756 5.763464 4.814828 2.185673 8 N 2.551168 5.225253 7.393329 2.797032 4.522064 9 N 9.328763 12.570260 13.221952 9.008058 10.429974 10 C 7.361428 5.135433 5.788761 4.236681 2.076638 11 C 6.298618 3.293734 5.633371 4.137099 1.342893 12 C 3.966378 2.905167 5.892346 2.415086 1.442020 13 C 3.993396 2.856769 4.868558 1.404577 2.493483 14 C 2.844359 3.065990 5.789478 2.437136 3.822977 15 C 3.753262 3.991305 5.464706 2.908130 5.033180 16 C 1.731539 4.205253 7.104995 2.957267 4.300228 17 C 1.712111 6.241046 9.475705 4.993797 5.949923 18 C 2.538531 6.273898 8.763285 4.101124 5.465133 19 C 8.172122 11.460050 12.314798 7.979495 9.425338 20 C 3.975685 7.546538 9.492245 4.775283 6.240494 21 C 4.688788 8.629803 10.860205 6.111153 7.261952 22 C 6.060153 9.845226 11.672920 6.988357 8.196767 23 C 6.749431 10.108666 11.262214 6.771907 8.244810 24 C 6.283862 9.207842 9.951311 5.598037 7.363418 25 C 4.971695 7.898485 8.994507 4.464887 6.312578 26 C 5.203095 2.364142 3.615168 2.348882 2.871533 27 C 6.352062 3.613875 2.343239 2.639159 3.661614 28 C 7.502470 4.066981 1.343607 4.020337 4.603987 29 C 7.739049 3.611813 2.347022 4.929686 4.932193 30 C 6.831202 2.344210 3.602362 4.780325 4.372406 31 C 5.528746 1.356124 4.054720 3.668715 3.338871 32 H 8.279839 6.181720 6.175771 4.913413 3.114795 33 H 6.212961 2.659722 5.877774 4.676244 2.126066 34 H 4.143977 4.754264 5.716674 0.972230 3.444624 35 H 2.843830 2.358535 6.089391 3.348357 4.012909 36 H 2.442867 7.130218 10.549189 6.050924 6.849766 37 H 4.411151 8.645030 11.383959 6.626852 7.504330 38 H 6.754001 10.702890 12.724763 8.014623 9.053488 39 H 7.106636 9.646541 9.796282 5.765431 7.683581 40 H 4.914379 7.286613 7.974254 3.589196 5.780627 41 H 6.502118 4.497759 2.584041 2.246690 3.928514 42 H 8.762996 4.498326 2.586834 5.969255 5.892012 43 H 7.266496 2.557343 4.498978 5.744434 5.025227 44 H 3.697057 2.323004 6.408458 3.345425 2.051628 45 H 3.623205 3.890638 6.706701 2.570728 2.056935 46 H 4.224713 4.805288 5.410898 2.565159 5.211986 47 H 3.539185 4.577198 6.402247 3.902253 5.932043 48 H 4.648329 3.725417 4.679265 3.269535 5.180940 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846375 6.685979 0.000000 9 N 9.802516 12.009856 7.607106 0.000000 10 C 1.318864 1.356005 6.148282 10.857527 0.000000 11 C 2.201574 1.318223 5.760067 11.721295 2.082555 12 C 2.439447 3.586973 3.289170 9.912117 3.467110 13 C 3.200929 4.418587 2.955140 9.963442 4.225024 14 C 4.644599 5.818652 2.463626 10.008930 5.715820 15 C 5.692950 6.888726 3.133416 10.287259 6.727855 16 C 4.969136 6.462689 1.301350 8.865829 6.186787 17 C 6.457460 8.095967 2.300788 7.744513 7.710879 18 C 5.734994 7.614982 1.376318 6.843998 7.039711 19 C 8.877303 11.092847 6.465355 1.159306 9.986818 20 C 6.213903 8.285751 2.455675 5.377982 7.509306 21 C 7.218142 9.248101 3.729225 4.819468 8.471414 22 C 7.961569 10.073547 4.867495 3.501175 9.170379 23 C 7.824797 10.033392 5.070903 2.586476 9.005102 24 C 6.909132 9.155135 4.228730 3.501990 8.106010 25 C 6.045678 8.245125 2.849337 4.821078 7.314089 26 C 3.629073 4.166225 4.411393 11.314359 4.264338 27 C 4.008875 4.540351 5.169763 11.529885 4.474950 28 C 4.973216 4.961106 6.512327 12.854686 5.132531 29 C 5.561735 5.071190 7.179928 13.913668 5.583702 30 C 5.291043 4.729137 6.659035 13.743796 5.410232 31 C 4.375680 4.264056 5.336796 12.506179 4.771151 32 H 2.094341 2.144582 6.878299 10.883380 1.077380 33 H 3.224491 2.146679 6.089715 12.471057 3.140215 34 H 3.489383 5.407939 1.967710 8.146241 4.735045 35 H 5.065453 5.869304 3.314984 10.914990 6.008308 36 H 7.344521 8.953405 3.340411 7.705258 8.576528 37 H 7.610650 9.502771 4.075150 5.620155 8.844007 38 H 8.829004 10.891518 5.825491 3.482320 10.005524 39 H 7.090454 9.349077 4.862101 3.484374 8.221701 40 H 5.507922 7.693197 2.492083 5.632722 6.770271 41 H 3.959290 4.911733 4.922408 10.755414 4.542913 42 H 6.473410 5.757271 8.248439 14.921768 6.350123 43 H 6.046240 5.200233 7.413644 14.632965 6.069659 44 H 3.282811 3.900796 3.764373 10.636325 4.106707 45 H 2.614774 4.194880 2.694352 8.932830 3.811810 46 H 5.622789 7.071654 2.925229 9.532054 6.709875 47 H 6.653376 7.842076 3.442711 10.484585 7.719398 48 H 5.883874 6.795906 4.133235 11.228419 6.764149 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437209 1.547804 0.000000 14 C 4.696273 2.529091 1.560367 0.000000 15 C 5.865806 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055144 4.644130 4.772844 3.903955 4.683448 18 C 6.702961 4.263325 4.239466 3.656738 4.326435 19 C 10.730730 8.837643 8.883711 8.882134 9.192018 20 C 7.543907 5.242765 5.251221 4.912999 5.438428 21 C 8.528473 6.307844 6.508915 6.130993 6.725992 22 C 9.482951 7.379773 7.568373 7.321350 7.829935 23 C 9.563813 7.549688 7.587104 7.508780 7.869186 24 C 8.700052 6.689624 6.544530 6.558745 6.808068 25 C 7.654332 5.489410 5.290305 5.200557 5.507880 26 C 3.286688 2.527581 1.516864 2.516091 3.004559 27 C 4.015943 3.635035 2.525563 3.555352 3.568933 28 C 4.597013 4.770497 3.793369 4.696418 4.573075 29 C 4.611660 5.105914 4.334036 5.072246 5.081577 30 C 3.982523 4.384338 3.832071 4.406298 4.702608 31 C 3.267446 3.082453 2.547026 3.133511 3.707960 32 H 3.122628 4.453056 5.120723 6.636841 7.565515 33 H 1.077257 2.824837 3.698117 4.708379 5.895255 34 H 4.697015 2.633770 1.919647 2.483455 3.013870 35 H 4.636691 2.754299 2.157624 1.089690 2.154098 36 H 7.920467 5.584586 5.822671 4.937016 5.689070 37 H 8.702494 6.484998 6.814038 6.306309 7.010536 38 H 10.308100 8.251583 8.534817 8.253748 8.806343 39 H 9.005087 7.135503 6.874227 7.026171 7.143410 40 H 7.113661 4.984586 4.556733 4.566843 4.735455 41 H 4.521894 3.892940 2.721754 3.781076 3.655996 42 H 5.435041 6.152908 5.413376 6.115615 6.037959 43 H 4.440116 5.042628 4.676277 5.094724 5.453750 44 H 2.641376 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180248 4.173882 2.771185 2.157545 1.088315 47 H 6.752931 4.686625 3.498717 2.163836 1.088398 48 H 5.817109 4.236184 2.805011 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466092 4.218677 0.000000 21 C 4.714053 3.015636 2.496411 3.708589 1.398779 22 C 5.964571 4.392818 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427170 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192122 5.723859 10.261829 6.736604 27 C 4.828743 7.189093 6.532473 10.539375 7.366111 28 C 6.072040 8.467761 7.876908 11.882602 8.742265 29 C 6.522584 8.911162 8.508713 12.903267 9.519750 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499299 6.780695 6.560072 11.429128 7.715333 32 H 7.056279 8.494473 7.725618 10.095595 8.029961 33 H 5.475624 7.186628 7.019944 11.443343 8.012822 34 H 2.475527 4.219764 3.209164 7.091234 3.807380 35 H 2.117476 4.259316 4.326532 9.774637 5.691128 36 H 3.478769 1.076096 2.207165 6.598576 2.934009 37 H 4.825103 2.719392 2.721823 4.570812 2.155593 38 H 6.851587 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755721 4.031660 2.676575 4.580872 2.144141 41 H 4.849161 7.104819 6.271750 9.807044 6.924378 42 H 7.579830 9.970926 9.580757 13.925776 10.588266 43 H 6.473446 8.682420 8.600892 13.557684 9.809166 44 H 3.045360 4.662973 4.600186 9.537707 5.744849 45 H 2.630118 3.928220 3.453826 7.855881 4.313812 46 H 2.745222 4.783689 4.141544 8.473334 5.015216 47 H 2.699292 4.527026 4.395818 9.380721 5.560387 48 H 3.427760 5.713927 5.375396 10.150844 6.475446 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054909 9.002526 7.889284 6.678360 27 C 8.708343 9.621396 9.373711 8.144677 7.051943 28 C 10.085291 11.002947 10.737476 9.490124 8.418089 29 C 10.820783 11.835263 11.697759 10.510043 9.360668 30 C 10.278915 11.387225 11.410098 10.320388 9.088985 31 C 8.922697 10.050319 10.128464 9.088321 7.828918 32 H 8.952171 9.515727 9.234421 8.341228 7.701092 33 H 8.978934 10.029586 10.217171 9.383644 8.255829 34 H 5.152256 6.030224 5.847306 4.707377 3.523096 35 H 6.801951 8.063855 8.378089 7.511905 6.140010 36 H 2.910544 4.235532 5.267109 5.288054 4.293299 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289020 9.090327 8.710366 7.424906 6.429669 42 H 11.895417 12.901259 12.738032 11.530909 10.401179 43 H 10.988959 12.147511 12.255279 11.215605 9.954349 44 H 6.706758 7.877220 8.208372 7.448725 6.200826 45 H 5.307371 6.354002 6.568921 5.799423 4.633492 46 H 6.364345 7.339634 7.212871 6.060848 4.841176 47 H 6.750110 7.894856 8.043408 7.082276 5.781793 48 H 7.781489 8.868909 8.852951 7.736327 6.466772 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146364 5.145832 5.725081 6.274668 6.269712 33 H 3.384822 4.294052 4.722391 4.435497 3.549180 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708931 3.937823 4.876129 4.948627 4.037521 36 H 7.235091 8.257740 9.529635 9.937886 9.111973 37 H 8.324827 9.154267 10.513481 11.134167 10.469999 38 H 10.034892 10.648213 12.030640 12.830827 12.334615 39 H 8.106731 8.179948 9.477239 10.591413 10.541764 40 H 5.850900 6.104227 7.452406 8.450283 8.274842 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173842 5.234495 4.261355 45 H 3.443954 4.433383 5.669106 6.124920 5.452025 46 H 3.360032 3.612584 4.717627 5.485753 5.324493 47 H 3.996326 4.612013 5.523561 5.913395 5.448323 48 H 2.664189 3.039426 3.796012 4.215340 3.950254 31 32 33 34 35 31 C 0.000000 32 H 5.728738 0.000000 33 H 2.925691 4.152312 0.000000 34 H 4.416534 5.378312 5.239262 0.000000 35 H 2.802889 7.007239 4.400764 3.492131 0.000000 36 H 7.762247 9.341143 8.022040 5.255942 5.199293 37 H 9.095782 9.397609 9.049951 5.699007 6.827654 38 H 10.983217 10.334247 10.833387 7.059764 8.936287 39 H 9.382294 8.349328 9.756996 4.968025 8.038920 40 H 7.071516 7.170755 7.728565 2.697879 5.585440 41 H 3.358203 5.068171 4.992409 3.153526 4.414105 42 H 3.376697 6.959506 5.209133 6.904069 5.946089 43 H 2.129267 6.949368 3.779322 6.532674 4.528908 44 H 2.970169 5.152673 2.544663 3.532860 2.452072 45 H 4.131226 4.678886 3.707847 2.392764 3.254886 46 H 4.353085 7.437951 6.386792 2.556853 3.053973 47 H 4.501031 8.581264 6.690935 3.842504 2.509433 48 H 3.199722 7.599712 5.770377 3.655811 2.478272 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178070 8.845878 10.140866 7.356127 5.430045 42 H 10.993067 12.212225 13.901582 11.573617 9.471832 43 H 9.607849 11.095340 13.061156 11.490817 9.186483 44 H 5.523324 6.715915 8.683775 7.987737 5.781755 45 H 4.825219 5.497322 7.203567 6.323019 4.276886 46 H 5.801269 6.804482 8.360288 6.285683 3.968384 47 H 5.430132 6.938928 8.819485 7.495904 5.128487 48 H 6.718470 8.073491 9.858021 7.989851 5.623892 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713563 0.000000 45 H 4.477672 7.181810 6.118638 1.767397 0.000000 46 H 3.373235 6.437563 6.188006 4.651099 4.329902 47 H 4.721966 6.816995 6.074840 4.767970 4.905321 48 H 3.316989 5.104600 4.705757 4.427634 4.775934 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769408149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370936089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000020 0.000018 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004745 0.000001693 2 9 0.000002561 0.000003789 0.000001729 3 9 -0.000001893 -0.000001789 -0.000001071 4 8 -0.000000774 -0.000001214 -0.000000604 5 7 0.000004126 -0.000000757 0.000000046 6 7 0.000003907 -0.000003107 -0.000000369 7 7 0.000006454 -0.000002514 0.000000102 8 7 -0.000001413 0.000001087 0.000000132 9 7 -0.000003502 -0.000006611 -0.000002947 10 6 0.000005244 -0.000003989 -0.000000597 11 6 0.000005300 -0.000000911 0.000000705 12 6 0.000002646 0.000000277 0.000000587 13 6 0.000000085 0.000000892 0.000000182 14 6 -0.000000909 0.000002687 0.000000780 15 6 -0.000003327 0.000003031 0.000000685 16 6 -0.000000524 0.000002534 0.000000873 17 6 -0.000000440 0.000003220 0.000000982 18 6 -0.000000956 0.000001312 0.000000364 19 6 -0.000002717 -0.000005398 -0.000002315 20 6 -0.000001507 -0.000000414 -0.000000344 21 6 -0.000000961 -0.000000296 -0.000000327 22 6 -0.000001370 -0.000001934 -0.000000981 23 6 -0.000002610 -0.000003589 -0.000001698 24 6 -0.000003045 -0.000003779 -0.000001773 25 6 -0.000002647 -0.000002134 -0.000001159 26 6 0.000000384 0.000000897 0.000000439 27 6 -0.000000883 -0.000000577 -0.000000321 28 6 -0.000001178 -0.000000301 0.000000027 29 6 0.000000281 0.000001219 0.000000346 30 6 0.000001364 0.000002580 0.000001132 31 6 0.000001246 0.000002427 0.000001136 32 1 0.000005590 -0.000005605 -0.000001156 33 1 0.000005837 0.000000906 0.000001293 34 1 -0.000001089 -0.000000999 -0.000000532 35 1 -0.000000082 0.000004110 0.000001460 36 1 -0.000000024 0.000003895 0.000001383 37 1 -0.000000078 0.000001027 0.000000351 38 1 -0.000000949 -0.000001826 -0.000000773 39 1 -0.000003897 -0.000005093 -0.000002435 40 1 -0.000003036 -0.000002207 -0.000001290 41 1 -0.000001775 -0.000001714 -0.000000925 42 1 0.000000126 0.000001266 0.000000480 43 1 0.000002258 0.000003798 0.000001723 44 1 0.000003433 0.000002081 0.000001206 45 1 0.000002583 -0.000000016 0.000000451 46 1 -0.000004178 0.000001588 -0.000000146 47 1 -0.000004155 0.000004299 0.000000918 48 1 -0.000003455 0.000003111 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006611 RMS 0.000002403 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 0.000000053 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -3.82D-11 DEPred=-1.56D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.83336458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83378 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 -0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 0.00000 0.00000 0.00000 0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 -0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 -0.00000 0.00000 -0.00001 -0.00001 2.15021 A41 2.14722 0.00000 0.00000 0.00001 0.00001 2.14723 A42 1.92938 0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 -0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 -0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 -0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13317 -0.00000 0.00000 -0.00001 -0.00001 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23638 0.00000 0.00000 -0.00002 -0.00002 1.23636 D6 -0.85901 0.00000 0.00000 -0.00002 -0.00002 -0.85903 D7 -2.94171 -0.00000 0.00000 -0.00002 -0.00002 -2.94174 D8 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07628 -0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13763 D12 -3.07224 0.00000 0.00000 0.00000 0.00000 -3.07224 D13 0.08153 0.00000 0.00000 0.00001 0.00001 0.08154 D14 -1.35376 0.00000 0.00000 0.00002 0.00002 -1.35374 D15 2.79098 0.00000 0.00000 0.00003 0.00003 2.79101 D16 0.74362 0.00000 0.00000 0.00003 0.00003 0.74364 D17 1.70187 0.00000 0.00000 0.00002 0.00002 1.70189 D18 -0.43657 0.00000 0.00000 0.00002 0.00002 -0.43655 D19 -2.48394 0.00000 0.00000 0.00002 0.00002 -2.48391 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13060 0.00000 0.00000 0.00000 0.00000 3.13061 D22 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D23 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13514 D24 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D25 3.13470 -0.00000 0.00000 -0.00001 -0.00001 3.13470 D26 -0.00611 0.00000 0.00000 -0.00000 -0.00000 -0.00611 D27 -3.13888 0.00000 0.00000 0.00001 0.00001 -3.13887 D28 0.01048 0.00000 0.00000 0.00000 0.00000 0.01049 D29 -3.13889 0.00000 0.00000 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0.00000 3.13734 D85 0.00458 0.00000 0.00000 -0.00000 -0.00000 0.00458 D86 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D87 -3.12309 0.00000 0.00000 0.00000 0.00000 -3.12309 D88 0.01113 0.00000 0.00000 -0.00000 -0.00000 0.01113 D89 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D90 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D91 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D92 -3.13520 0.00000 0.00000 -0.00000 -0.00000 -3.13520 D93 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D94 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D95 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D96 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D97 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D98 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D105 0.02896 0.00000 0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.270601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902088 8.102009 6.705053 2 9 0 -1.702554 11.028489 3.033296 3 9 0 2.318808 9.176361 -0.076756 4 8 0 1.178279 8.316375 4.488214 5 7 0 1.080233 11.285375 4.982136 6 7 0 2.363814 11.070233 5.335466 7 7 0 2.163379 13.021372 4.213842 8 7 0 -0.479516 7.325995 6.511640 9 7 0 3.574670 4.013536 12.030634 10 6 0 2.969223 12.138442 4.853998 11 6 0 0.981889 12.445080 4.312231 12 6 0 0.046762 10.313260 5.239726 13 6 0 0.063704 9.133604 4.237816 14 6 0 -1.257060 8.317693 4.394701 15 6 0 -1.259712 7.087769 3.486254 16 6 0 -1.426518 7.894085 5.823184 17 6 0 -2.170240 7.374723 8.071353 18 6 0 -0.876687 7.028108 7.795295 19 6 0 2.819468 4.524410 11.314627 20 6 0 0.069472 6.386036 8.712874 21 6 0 -0.207170 6.275924 10.079596 22 6 0 0.688091 5.664666 10.935349 23 6 0 1.889304 5.153262 10.433629 24 6 0 2.179080 5.260951 9.070865 25 6 0 1.273982 5.871936 8.223274 26 6 0 0.190967 9.630618 2.810351 27 6 0 1.220302 9.175147 1.993040 28 6 0 1.315251 9.632008 0.691711 29 6 0 0.419263 10.535694 0.152282 30 6 0 -0.609690 11.000330 0.959609 31 6 0 -0.701801 10.541731 2.258291 32 1 0 4.029134 12.288317 4.975957 33 1 0 0.044333 12.819375 3.936231 34 1 0 0.998554 7.859050 5.327132 35 1 0 -2.084891 8.972566 4.124030 36 1 0 -2.727240 7.231599 8.980885 37 1 0 -1.123511 6.681910 10.483703 38 1 0 0.467905 5.586078 11.989910 39 1 0 3.106909 4.864976 8.684423 40 1 0 1.491761 5.950194 7.168699 41 1 0 1.938758 8.470446 2.379769 42 1 0 0.529060 10.867706 -0.869137 43 1 0 -1.335765 11.712413 0.596553 44 1 0 -0.907757 10.831023 5.207154 45 1 0 0.197797 9.919832 6.242131 46 1 0 -0.407946 6.452241 3.720834 47 1 0 -2.174151 6.514493 3.626847 48 1 0 -1.195214 7.385571 2.441256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846128 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648626 4.215631 4.783234 0.000000 5 N 5.381555 3.407032 5.619109 3.011401 0.000000 6 N 6.198051 4.673015 5.734188 3.115616 1.348595 7 N 7.487671 4.506740 5.763462 4.814842 2.185673 8 N 2.551168 5.225242 7.393337 2.797032 4.522045 9 N 9.328763 12.570233 13.221983 9.008064 10.429918 10 C 7.361486 5.135411 5.788721 4.236682 2.076638 11 C 6.298661 3.293727 5.633389 4.137118 1.342892 12 C 3.966425 2.905166 5.892343 2.415088 1.442021 13 C 3.993415 2.856768 4.868557 1.404578 2.493484 14 C 2.844356 3.065992 5.789480 2.437134 3.822977 15 C 3.753232 3.991309 5.464710 2.908126 5.033180 16 C 1.731540 4.205254 7.104998 2.957270 4.300234 17 C 1.712111 6.241054 9.475712 4.993813 5.949961 18 C 2.538531 6.273893 8.763297 4.101134 5.465137 19 C 8.172123 11.460024 12.314825 7.979500 9.425287 20 C 3.975686 7.546526 9.492261 4.775293 6.240478 21 C 4.688786 8.629796 10.860229 6.111175 7.261963 22 C 6.060151 9.845213 11.672948 6.988376 8.196762 23 C 6.749432 10.108643 11.262238 6.771913 8.244768 24 C 6.283864 9.207813 9.951328 5.598028 7.363346 25 C 4.971698 7.898460 8.994520 4.464876 6.312514 26 C 5.203108 2.364142 3.615168 2.348881 2.871527 27 C 6.352069 3.613875 2.343240 2.639157 3.661608 28 C 7.502475 4.066980 1.343608 4.020334 4.603977 29 C 7.739056 3.611814 2.347022 4.929684 4.932179 30 C 6.831213 2.344210 3.602363 4.780324 4.372391 31 C 5.528761 1.356124 4.054720 3.668714 3.338860 32 H 8.279902 6.181694 6.175710 4.913409 3.114795 33 H 6.212995 2.659732 5.877827 4.676273 2.126067 34 H 4.143995 4.754262 5.716676 0.972230 3.444619 35 H 2.843828 2.358538 6.089392 3.348357 4.012909 36 H 2.442867 7.130229 10.549197 6.050943 6.849813 37 H 4.411147 8.645033 11.383986 6.626885 7.504374 38 H 6.753997 10.702881 12.724795 8.014649 9.053499 39 H 7.106640 9.646505 9.796295 5.765409 7.683480 40 H 4.914385 7.286582 7.974257 3.589161 5.780533 41 H 6.502124 4.497759 2.584041 2.246688 3.928512 42 H 8.763002 4.498326 2.586835 5.969253 5.891997 43 H 7.266508 2.557343 4.498979 5.744433 5.025210 44 H 3.697103 2.323005 6.408458 3.345426 2.051627 45 H 3.623266 3.890639 6.706696 2.570729 2.056937 46 H 4.224694 4.805285 5.410888 2.565146 5.211980 47 H 3.539131 4.577212 6.402258 3.902245 5.932044 48 H 4.648297 3.725421 4.679281 3.269542 5.180946 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846363 6.685963 0.000000 9 N 9.802471 12.009792 7.607109 0.000000 10 C 1.318864 1.356005 6.148270 10.857476 0.000000 11 C 2.201574 1.318223 5.760047 11.721229 2.082555 12 C 2.439448 3.586974 3.289146 9.912068 3.467111 13 C 3.200917 4.418592 2.955134 9.963433 4.225017 14 C 4.644593 5.818652 2.463629 10.008939 5.715815 15 C 5.692938 6.888729 3.133436 10.287303 6.727846 16 C 4.969145 6.462695 1.301349 8.865832 6.186795 17 C 6.457516 8.096005 2.300788 7.744513 7.710932 18 C 5.735014 7.614987 1.376318 6.843999 7.039728 19 C 8.877263 11.092789 6.465358 1.159305 9.986773 20 C 6.213904 8.285736 2.455676 5.377983 7.509305 21 C 7.218181 9.248116 3.729227 4.819467 8.471450 22 C 7.961590 10.073543 4.867497 3.501174 9.170397 23 C 7.824768 10.033347 5.070905 2.586476 9.005069 24 C 6.909059 9.155057 4.228732 3.501992 8.105935 25 C 6.045615 8.245060 2.849339 4.821080 7.314025 26 C 3.629044 4.166223 4.411391 11.314357 4.264315 27 C 4.008838 4.540353 5.169767 11.529899 4.474922 28 C 4.973171 4.961100 6.512332 12.854703 5.132491 29 C 5.561690 5.071174 7.179931 13.913676 5.583657 30 C 5.291004 4.729117 6.659034 13.743790 5.410192 31 C 4.375650 4.264043 5.336792 12.506168 4.771122 32 H 2.094341 2.144582 6.878291 10.883337 1.077380 33 H 3.224491 2.146678 6.089694 12.470984 3.140214 34 H 3.489370 5.407939 1.967713 8.146244 4.735039 35 H 5.065448 5.869302 3.314982 10.914989 6.008302 36 H 7.344591 8.953453 3.340411 7.705256 8.576596 37 H 7.610727 9.502820 4.075152 5.620153 8.844083 38 H 8.829047 10.891532 5.825493 3.482318 10.005564 39 H 7.090340 9.348965 4.862103 3.484377 8.221583 40 H 5.507814 7.693101 2.492085 5.632723 6.770166 41 H 3.959257 4.911742 4.922416 10.755439 4.542892 42 H 6.473363 5.757252 8.248443 14.921779 6.350074 43 H 6.046203 5.200208 7.413641 14.632952 6.069617 44 H 3.282813 3.900792 3.764345 10.636266 4.106706 45 H 2.614784 4.194881 2.694323 8.932770 3.811817 46 H 5.622770 7.071652 2.925263 9.532119 6.709859 47 H 6.653366 7.842080 3.442725 10.484625 7.719391 48 H 5.883865 6.795916 4.133256 11.228472 6.764145 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437219 1.547804 0.000000 14 C 4.696277 2.529092 1.560366 0.000000 15 C 5.865816 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504110 1.499575 2.477744 17 C 7.055171 4.644158 4.772858 3.903954 4.683432 18 C 6.702957 4.263322 4.239470 3.656740 4.326442 19 C 10.730669 8.837596 8.883702 8.882142 9.192059 20 C 7.543884 5.242744 5.251220 4.913003 5.438449 21 C 8.528473 6.307845 6.508925 6.130996 6.726002 22 C 9.482934 7.379760 7.568378 7.321355 7.829954 23 C 9.563762 7.549647 7.587097 7.508787 7.869222 24 C 8.699976 6.689562 6.544511 6.558753 6.808116 25 C 7.654267 5.489352 5.290286 5.200564 5.507923 26 C 3.286700 2.527579 1.516864 2.516092 3.004562 27 C 4.015962 3.635033 2.525562 3.555352 3.568936 28 C 4.597028 4.770493 3.793368 4.696419 4.573080 29 C 4.611667 5.105910 4.334036 5.072249 5.081585 30 C 3.982524 4.384335 3.832070 4.406301 4.702616 31 C 3.267449 3.082450 2.547025 3.133513 3.707965 32 H 3.122628 4.453056 5.120713 6.636834 7.565501 33 H 1.077257 2.824839 3.698139 4.708392 5.895279 34 H 4.697018 2.633760 1.919646 2.483460 3.013880 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920502 5.584621 5.822688 4.937014 5.689051 37 H 8.702523 6.485024 6.814058 6.306311 7.010533 38 H 10.308097 8.251582 8.534828 8.253752 8.806356 39 H 9.004985 7.135421 6.874198 7.026179 7.143469 40 H 7.113573 4.984506 4.556700 4.566851 4.735513 41 H 4.521916 3.892938 2.721754 3.781077 3.655997 42 H 5.435046 6.152904 5.413375 6.115618 6.037968 43 H 4.440110 5.042624 4.676276 5.094727 5.453758 44 H 2.641369 1.086391 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845426 4.211860 46 H 6.180251 4.173877 2.771179 2.157545 1.088315 47 H 6.752941 4.686626 3.498717 2.163836 1.088399 48 H 5.817127 4.236190 2.805018 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015633 2.496410 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192132 5.723863 10.261827 6.736606 27 C 4.828746 7.189102 6.532481 10.539387 7.366120 28 C 6.072043 8.467768 7.876916 11.882617 8.742275 29 C 6.522587 8.911170 8.508719 12.903273 9.519756 30 C 5.828407 8.133710 7.910527 12.685545 9.047988 31 C 4.499301 6.780703 6.560072 11.429117 7.715329 32 H 7.056289 8.494535 7.725642 10.095558 8.029969 33 H 5.475626 7.186640 7.019930 11.443275 8.012789 34 H 2.475534 4.219783 3.209178 7.091237 3.807389 35 H 2.117475 4.259312 4.326530 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719387 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755725 4.031664 2.676578 4.580872 2.144142 41 H 4.849164 7.104830 6.271762 9.807066 6.924393 42 H 7.579834 9.970933 9.580763 13.925785 10.588273 43 H 6.473449 8.682426 8.600892 13.557671 9.809161 44 H 3.045359 4.662993 4.600174 9.537651 5.744820 45 H 2.630126 3.928260 3.453824 7.855823 4.313786 46 H 2.745228 4.783687 4.141566 8.473395 5.015254 47 H 2.699283 4.526990 4.395813 9.380758 5.560397 48 H 3.427759 5.713912 5.375405 10.150893 6.475469 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015885 9.054916 9.002524 7.889273 6.678349 27 C 8.708362 9.621415 9.373723 8.144679 7.051943 28 C 10.085309 11.002966 10.737490 9.490130 8.418093 29 C 10.820796 11.835275 11.697765 10.510043 9.360667 30 C 10.278920 11.387227 11.410094 10.320377 9.088975 31 C 8.922700 10.050319 10.128454 9.088305 7.828903 32 H 8.952222 9.515760 9.234397 8.341154 7.701031 33 H 8.978916 10.029553 10.217113 9.383570 8.255766 34 H 5.152278 6.030241 5.847311 4.707367 3.523084 35 H 6.801947 8.063851 8.378087 7.511905 6.140011 36 H 2.910538 4.235527 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289045 9.090354 8.710386 7.424917 6.429676 42 H 11.895430 12.901272 12.738040 11.530911 10.401181 43 H 10.988960 12.147508 12.255268 11.215590 9.954336 44 H 6.706745 7.877195 8.208323 7.448660 6.200766 45 H 5.307372 6.353985 6.568869 5.799344 4.633418 46 H 6.364373 7.339673 7.212927 6.060916 4.841239 47 H 6.750103 7.894861 8.043438 7.082324 5.781837 48 H 7.781503 8.868933 8.852993 7.736381 6.466819 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146333 5.145791 5.725024 6.274607 6.269660 33 H 3.384860 4.294100 4.722441 4.435543 3.549218 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948630 4.037525 36 H 7.235103 8.257750 9.529643 9.937895 9.111982 37 H 8.324846 9.154292 10.513504 11.134184 10.470011 38 H 10.034905 10.648236 12.030663 12.830842 12.334621 39 H 8.106712 8.179943 9.477240 10.591407 10.541746 40 H 5.850878 6.104216 7.452401 8.450276 8.274827 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396267 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443952 4.433379 5.669101 6.124916 5.452022 46 H 3.360023 3.612573 4.717618 5.485748 5.324488 47 H 3.996334 4.612019 5.523573 5.913414 5.448342 48 H 2.664201 3.039441 3.796028 4.215355 3.950266 31 32 33 34 35 31 C 0.000000 32 H 5.728701 0.000000 33 H 2.925724 4.152311 0.000000 34 H 4.416534 5.378304 5.239271 0.000000 35 H 2.802891 7.007231 4.400773 3.492134 0.000000 36 H 7.762258 9.341222 8.022056 5.255962 5.199290 37 H 9.095794 9.397703 9.049957 5.699039 6.827649 38 H 10.983220 10.334307 10.833362 7.059788 8.936282 39 H 9.382270 8.349204 9.756903 4.968002 8.038921 40 H 7.071494 7.170647 7.728488 2.697842 5.585443 41 H 3.358204 5.068136 4.992455 3.153528 4.414105 42 H 3.376697 6.959437 5.209178 6.904070 5.946092 43 H 2.129267 6.949315 3.779350 6.532674 4.528912 44 H 2.970169 5.152674 2.544654 3.532851 2.452074 45 H 4.131225 4.678896 3.707840 2.392751 3.254893 46 H 4.353080 7.437929 6.386810 2.556862 3.053972 47 H 4.501045 8.581252 6.690959 3.842507 2.509438 48 H 3.199731 7.599701 5.770412 3.655829 2.478267 36 37 38 39 40 36 H 0.000000 37 H 2.265516 0.000000 38 H 4.687315 2.449921 0.000000 39 H 6.302863 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178081 8.845909 10.140898 7.356130 5.430039 42 H 10.993075 12.212242 13.901598 11.573615 9.471827 43 H 9.607857 11.095348 13.061156 11.490795 9.186466 44 H 5.523351 6.715925 8.683759 7.987656 5.781681 45 H 4.825267 5.497356 7.203565 6.322918 4.276785 46 H 5.801263 6.804497 8.360321 6.285764 3.968464 47 H 5.430089 6.938901 8.819481 7.495970 5.128553 48 H 6.718449 8.073490 9.858040 7.989918 5.623954 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477668 7.181806 6.118636 1.767398 0.000000 46 H 3.373222 6.437558 6.188004 4.651096 4.329901 47 H 4.721968 6.817015 6.074862 4.767972 4.905321 48 H 3.317004 5.104615 4.705767 4.427637 4.775941 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4770262529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371790510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000031 -0.000021 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004750 0.000001665 2 9 0.000002581 0.000003709 0.000001727 3 9 -0.000002162 -0.000001663 -0.000000833 4 8 -0.000000956 -0.000000939 -0.000000436 5 7 0.000003622 -0.000001228 0.000000334 6 7 0.000004017 -0.000003262 -0.000000437 7 7 0.000006008 -0.000002728 0.000000113 8 7 -0.000001179 0.000000845 0.000000288 9 7 -0.000003226 -0.000006743 -0.000002876 10 6 0.000005391 -0.000003659 -0.000000650 11 6 0.000005794 -0.000000421 0.000000534 12 6 0.000002607 0.000000647 0.000000624 13 6 0.000000495 0.000000650 0.000000371 14 6 -0.000000927 0.000002786 0.000000864 15 6 -0.000003315 0.000002880 0.000000320 16 6 -0.000001031 0.000002789 0.000000740 17 6 -0.000000055 0.000003235 0.000001239 18 6 -0.000001103 0.000001295 0.000000288 19 6 -0.000003080 -0.000005314 -0.000002280 20 6 -0.000001550 -0.000000335 -0.000000509 21 6 -0.000000848 -0.000000294 -0.000000272 22 6 -0.000001557 -0.000001812 -0.000000751 23 6 -0.000002495 -0.000003647 -0.000001702 24 6 -0.000003075 -0.000003745 -0.000002069 25 6 -0.000002683 -0.000002094 -0.000001180 26 6 -0.000000065 0.000000993 0.000000222 27 6 -0.000001023 -0.000000423 -0.000000221 28 6 -0.000000649 -0.000000355 -0.000000641 29 6 0.000000014 0.000001178 0.000000556 30 6 0.000001327 0.000002528 0.000001282 31 6 0.000001655 0.000002270 0.000001013 32 1 0.000005561 -0.000005670 -0.000001051 33 1 0.000005915 0.000000668 0.000001161 34 1 -0.000001110 -0.000001015 -0.000000513 35 1 0.000000004 0.000004067 0.000001457 36 1 -0.000000098 0.000003904 0.000001355 37 1 -0.000000071 0.000001037 0.000000368 38 1 -0.000000914 -0.000001815 -0.000000835 39 1 -0.000003876 -0.000005173 -0.000002443 40 1 -0.000003069 -0.000002266 -0.000001236 41 1 -0.000001756 -0.000001783 -0.000000881 42 1 0.000000149 0.000001252 0.000000462 43 1 0.000002269 0.000003796 0.000001684 44 1 0.000003517 0.000001887 0.000001326 45 1 0.000002632 0.000000080 0.000000399 46 1 -0.000004207 0.000001586 -0.000000048 47 1 -0.000004130 0.000004412 0.000000865 48 1 -0.000003437 0.000003140 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000093 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 5.28D-11 DEPred=-2.27D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.95923473D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30070 0.69930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 -0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 0.00000 -0.00000 2.23801 A6 1.78447 -0.00000 0.00000 -0.00000 0.00000 1.78447 A7 1.78518 0.00000 -0.00000 0.00000 0.00000 1.78518 A8 1.95832 0.00000 -0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 -0.00000 0.00000 -0.00000 2.01188 A10 2.12110 -0.00000 -0.00000 0.00000 -0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 0.00000 0.00000 1.97177 A16 1.87868 0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -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 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.159540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902070 8.102052 6.705069 2 9 0 -1.702566 11.028473 3.033276 3 9 0 2.318829 9.176359 -0.076741 4 8 0 1.178285 8.316398 4.488231 5 7 0 1.080212 11.285396 4.982137 6 7 0 2.363787 11.070272 5.335499 7 7 0 2.163358 13.021390 4.213838 8 7 0 -0.479515 7.325991 6.511640 9 7 0 3.574659 4.013474 12.030605 10 6 0 2.969196 12.138479 4.854028 11 6 0 0.981872 12.445088 4.312209 12 6 0 0.046744 10.313276 5.239722 13 6 0 0.063704 9.133614 4.237820 14 6 0 -1.257054 8.317692 4.394703 15 6 0 -1.259690 7.087763 3.486263 16 6 0 -1.426514 7.894092 5.823189 17 6 0 -2.170222 7.374764 8.071369 18 6 0 -0.876679 7.028122 7.795301 19 6 0 2.819459 4.524363 11.314605 20 6 0 0.069476 6.386037 8.712874 21 6 0 -0.207145 6.275953 10.079602 22 6 0 0.688111 5.664679 10.935349 23 6 0 1.889299 5.153231 10.433615 24 6 0 2.179056 5.260892 9.070844 25 6 0 1.273962 5.871893 8.223260 26 6 0 0.190970 9.630618 2.810352 27 6 0 1.220313 9.175152 1.993049 28 6 0 1.315264 9.632003 0.691717 29 6 0 0.419269 10.535674 0.152276 30 6 0 -0.609692 11.000307 0.959595 31 6 0 -0.701805 10.541718 2.258279 32 1 0 4.029103 12.288367 4.976009 33 1 0 0.044320 12.819365 3.936180 34 1 0 0.998555 7.859067 5.327145 35 1 0 -2.084889 8.972556 4.124023 36 1 0 -2.727217 7.231655 8.980907 37 1 0 -1.123467 6.681973 10.483719 38 1 0 0.467941 5.586113 11.989915 39 1 0 3.106866 4.864883 8.684391 40 1 0 1.491725 5.950130 7.168680 41 1 0 1.938774 8.470460 2.379788 42 1 0 0.529068 10.867679 -0.869145 43 1 0 -1.335773 11.712379 0.596529 44 1 0 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6.241047 9.475707 4.993802 5.949934 18 C 2.538531 6.273896 8.763289 4.101127 5.465134 19 C 8.172122 11.460043 12.314807 7.979497 9.425322 20 C 3.975685 7.546534 9.492251 4.775287 6.240489 21 C 4.688787 8.629799 10.860212 6.111159 7.261952 22 C 6.060153 9.845221 11.672929 6.988363 8.196763 23 C 6.749431 10.108659 11.262222 6.771910 8.244797 24 C 6.283862 9.207834 9.951319 5.598036 7.363398 25 C 4.971695 7.898479 8.994513 4.464886 6.312561 26 C 5.203099 2.364142 3.615168 2.348882 2.871531 27 C 6.352064 3.613875 2.343240 2.639158 3.661612 28 C 7.502471 4.066980 1.343608 4.020336 4.603984 29 C 7.739051 3.611813 2.347022 4.929685 4.932188 30 C 6.831205 2.344210 3.602363 4.780324 4.372402 31 C 5.528750 1.356124 4.054720 3.668715 3.338868 32 H 8.279857 6.181712 6.175751 4.913412 3.114795 33 H 6.212971 2.659726 5.877790 4.676253 2.126066 34 H 4.143983 4.754263 5.716675 0.972230 3.444622 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130220 10.549192 6.050930 6.849779 37 H 4.411150 8.645028 11.383966 6.626861 7.504339 38 H 6.754000 10.702885 12.724773 8.014631 9.053488 39 H 7.106637 9.646532 9.796289 5.765427 7.683554 40 H 4.914381 7.286606 7.974257 3.589189 5.780603 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762998 4.498326 2.586835 5.969254 5.892007 43 H 7.266499 2.557342 4.498979 5.744434 5.025222 44 H 3.697070 2.323005 6.408458 3.345426 2.051628 45 H 3.623223 3.890638 6.706699 2.570729 2.056936 46 H 4.224708 4.805286 5.410894 2.565154 5.211984 47 H 3.539168 4.577204 6.402252 3.902250 5.932043 48 H 4.648319 3.725419 4.679272 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685973 0.000000 9 N 9.802502 12.009836 7.607107 0.000000 10 C 1.318864 1.356005 6.148278 10.857511 0.000000 11 C 2.201574 1.318223 5.760060 11.721275 2.082555 12 C 2.439447 3.586973 3.289163 9.912103 3.467110 13 C 3.200926 4.418589 2.955138 9.963440 4.225022 14 C 4.644597 5.818652 2.463627 10.008933 5.715819 15 C 5.692947 6.888727 3.133422 10.287272 6.727852 16 C 4.969138 6.462691 1.301350 8.865830 6.186789 17 C 6.457476 8.095978 2.300788 7.744513 7.710894 18 C 5.735000 7.614983 1.376318 6.843998 7.039715 19 C 8.877290 11.092829 6.465356 1.159306 9.986804 20 C 6.213902 8.285746 2.455675 5.377983 7.509305 21 C 7.218151 9.248103 3.729225 4.819468 8.471422 22 C 7.961573 10.073543 4.867495 3.501175 9.170382 23 C 7.824788 10.033378 5.070903 2.586476 9.005091 24 C 6.909112 9.155113 4.228731 3.501991 8.105990 25 C 6.045662 8.245108 2.849338 4.821079 7.314072 26 C 3.629065 4.166224 4.411393 11.314360 4.264331 27 C 4.008864 4.540351 5.169765 11.529891 4.474941 28 C 4.973202 4.961103 6.512329 12.854692 5.132519 29 C 5.561722 5.071184 7.179929 13.913672 5.583688 30 C 5.291031 4.729131 6.659035 13.743795 5.410220 31 C 4.375672 4.264052 5.336795 12.506176 4.771143 32 H 2.094341 2.144582 6.878296 10.883367 1.077380 33 H 3.224491 2.146678 6.089708 12.471035 3.140214 34 H 3.489379 5.407938 1.967711 8.146243 4.735043 35 H 5.065452 5.869304 3.314983 10.914990 6.008307 36 H 7.344541 8.953418 3.340411 7.705257 8.576548 37 H 7.610668 9.502781 4.075150 5.620155 8.844025 38 H 8.829013 10.891518 5.825491 3.482319 10.005532 39 H 7.090424 9.349047 4.862102 3.484375 8.221669 40 H 5.507894 7.693172 2.492084 5.632723 6.770244 41 H 3.959279 4.911735 4.922411 10.755423 4.542906 42 H 6.473396 5.757264 8.248441 14.921773 6.350108 43 H 6.046229 5.200226 7.413643 14.632962 6.069647 44 H 3.282811 3.900794 3.764365 10.636307 4.106706 45 H 2.614777 4.194881 2.694342 8.932812 3.811813 46 H 5.622782 7.071652 2.925240 9.532074 6.709869 47 H 6.653373 7.842077 3.442714 10.484595 7.719396 48 H 5.883873 6.795911 4.133241 11.228436 6.764150 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437212 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549847 1.529051 0.000000 16 C 5.366092 2.891949 2.504108 1.499575 2.477745 17 C 7.055152 4.644138 4.772848 3.903955 4.683443 18 C 6.702959 4.263324 4.239468 3.656739 4.326437 19 C 10.730711 8.837628 8.883709 8.882137 9.192031 20 C 7.543899 5.242758 5.251221 4.913001 5.438434 21 C 8.528470 6.307842 6.508917 6.130994 6.725995 22 C 9.482943 7.379767 7.568374 7.321352 7.829941 23 C 9.563797 7.549676 7.587103 7.508782 7.869196 24 C 8.700030 6.689607 6.544526 6.558748 6.808082 25 C 7.654314 5.489394 5.290301 5.200560 5.507892 26 C 3.286692 2.527580 1.516864 2.516092 3.004561 27 C 4.015948 3.635034 2.525562 3.555352 3.568935 28 C 4.597017 4.770496 3.793368 4.696418 4.573077 29 C 4.611662 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120720 6.636839 7.565511 33 H 1.077257 2.824838 3.698124 4.708384 5.895263 34 H 4.697016 2.633767 1.919647 2.483457 3.013873 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920477 5.584596 5.822676 4.937015 5.689064 37 H 8.702498 6.485002 6.814042 6.306309 7.010536 38 H 10.308095 8.251580 8.534819 8.253749 8.806347 39 H 9.005059 7.135481 6.874220 7.026174 7.143427 40 H 7.113638 4.984565 4.556726 4.566846 4.735471 41 H 4.521900 3.892939 2.721754 3.781077 3.655997 42 H 5.435042 6.152906 5.413376 6.115616 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641373 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845424 4.211858 46 H 6.180248 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817116 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709557 1.398160 26 C 3.835226 6.192125 5.723860 10.261829 6.736605 27 C 4.828744 7.189096 6.532475 10.539379 7.366114 28 C 6.072041 8.467763 7.876910 11.882607 8.742268 29 C 6.522585 8.911164 8.508715 12.903270 9.519752 30 C 5.828406 8.133704 7.910525 12.685550 9.047989 31 C 4.499300 6.780697 6.560072 11.429125 7.715332 32 H 7.056281 8.494491 7.725625 10.095583 8.029963 33 H 5.475624 7.186631 7.019939 11.443322 8.012811 34 H 2.475529 4.219771 3.209169 7.091236 3.807383 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719391 2.721822 4.570812 2.155593 38 H 6.851587 5.051156 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755723 4.031661 2.676576 4.580872 2.144142 41 H 4.849162 7.104823 6.271754 9.807052 6.924383 42 H 7.579831 9.970928 9.580759 13.925779 10.588269 43 H 6.473447 8.682421 8.600892 13.557680 9.809164 44 H 3.045360 4.662978 4.600182 9.537690 5.744840 45 H 2.630120 3.928231 3.453824 7.855863 4.313804 46 H 2.745224 4.783690 4.141552 8.473353 5.015229 47 H 2.699288 4.527014 4.395815 9.380730 5.560388 48 H 3.427760 5.713922 5.375399 10.150860 6.475453 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015877 9.054910 9.002526 7.889282 6.678358 27 C 8.708348 9.621402 9.373716 8.144679 7.051945 28 C 10.085296 11.002953 10.737481 9.490128 8.418092 29 C 10.820786 11.835266 11.697761 10.510044 9.360669 30 C 10.278915 11.387225 11.410097 10.320386 9.088983 31 C 8.922697 10.050318 10.128461 9.088318 7.828915 32 H 8.952183 9.515734 9.234413 8.341208 7.701076 33 H 8.978925 10.029574 10.217153 9.383623 8.255812 34 H 5.152263 6.030229 5.847308 4.707375 3.523094 35 H 6.801949 8.063853 8.378088 7.511905 6.140011 36 H 2.910542 4.235531 5.267108 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289028 9.090335 8.710373 7.424911 6.429673 42 H 11.895420 12.901263 12.738035 11.530911 10.401181 43 H 10.988958 12.147509 12.255276 11.215602 9.954347 44 H 6.706752 7.877211 8.208357 7.448706 6.200809 45 H 5.307369 6.353995 6.568905 5.799400 4.633471 46 H 6.364355 7.339647 7.212889 6.060869 4.841195 47 H 6.750107 7.894856 8.043415 7.082288 5.781803 48 H 7.781494 8.868917 8.852964 7.736344 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146354 5.145819 5.725063 6.274649 6.269697 33 H 3.384834 4.294067 4.722406 4.435511 3.549192 34 H 3.181955 3.591302 4.973007 5.854833 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235094 8.257743 9.529638 9.937889 9.111975 37 H 8.324831 9.154273 10.513486 11.134171 10.470000 38 H 10.034895 10.648220 12.030647 12.830830 12.334616 39 H 8.106728 8.179949 9.477242 10.591414 10.541761 40 H 5.850896 6.104226 7.452407 8.450284 8.274840 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124918 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913403 5.448331 48 H 2.664195 3.039433 3.796019 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728727 0.000000 33 H 2.925702 4.152312 0.000000 34 H 4.416534 5.378309 5.239265 0.000000 35 H 2.802890 7.007237 4.400767 3.492132 0.000000 36 H 7.762250 9.341166 8.022043 5.255949 5.199292 37 H 9.095783 9.397632 9.049948 5.699016 6.827652 38 H 10.983216 10.334261 10.833375 7.059771 8.936285 39 H 9.382289 8.349295 9.756971 4.968020 8.038921 40 H 7.071512 7.170727 7.728546 2.697871 5.585442 41 H 3.358203 5.068160 4.992423 3.153527 4.414105 42 H 3.376697 6.959485 5.209147 6.904069 5.946090 43 H 2.129267 6.949352 3.779331 6.532674 4.528909 44 H 2.970168 5.152673 2.544660 3.532858 2.452073 45 H 4.131225 4.678889 3.707845 2.392760 3.254888 46 H 4.353083 7.437943 6.386797 2.556855 3.053972 47 H 4.501037 8.581261 6.690944 3.842504 2.509435 48 H 3.199726 7.599710 5.770389 3.655817 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265526 0.000000 38 H 4.687320 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767173 4.285360 4.942160 2.466541 0.000000 41 H 8.178073 8.845887 10.140875 7.356131 5.430046 42 H 10.993070 12.212228 13.901586 11.573620 9.471833 43 H 9.607850 11.095340 13.061154 11.490812 9.186480 44 H 5.523332 6.715914 8.683768 7.987715 5.781735 45 H 4.825233 5.497328 7.203564 6.322991 4.276859 46 H 5.801269 6.804489 8.360300 6.285708 3.968407 47 H 5.430118 6.938920 8.819483 7.495921 5.128503 48 H 6.718463 8.073491 9.858027 7.989872 5.623911 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181809 6.118637 1.767397 0.000000 46 H 3.373230 6.437561 6.188005 4.651098 4.329901 47 H 4.721967 6.817004 6.074849 4.767971 4.905320 48 H 3.316997 5.104606 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389743 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769528368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371056329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1366 31. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004721 0.000001703 2 9 0.000002503 0.000003791 0.000001787 3 9 -0.000002100 -0.000001696 -0.000000907 4 8 -0.000000853 -0.000001066 -0.000000547 5 7 0.000004234 -0.000001100 0.000000311 6 7 0.000003850 -0.000003062 -0.000000562 7 7 0.000006404 -0.000002467 0.000000089 8 7 -0.000001261 0.000001019 0.000000179 9 7 -0.000003423 -0.000006622 -0.000002952 10 6 0.000005214 -0.000004078 -0.000000521 11 6 0.000005365 -0.000000706 0.000000635 12 6 0.000002670 0.000000536 0.000000608 13 6 0.000000265 0.000000634 0.000000352 14 6 -0.000000916 0.000002731 0.000000814 15 6 -0.000003316 0.000002971 0.000000544 16 6 -0.000000727 0.000002626 0.000000867 17 6 -0.000000394 0.000003245 0.000001083 18 6 -0.000000994 0.000001326 0.000000229 19 6 -0.000002833 -0.000005408 -0.000002242 20 6 -0.000001510 -0.000000414 -0.000000326 21 6 -0.000000979 -0.000000282 -0.000000306 22 6 -0.000001484 -0.000001877 -0.000000891 23 6 -0.000002479 -0.000003631 -0.000001786 24 6 -0.000003049 -0.000003753 -0.000001865 25 6 -0.000002598 -0.000002134 -0.000001169 26 6 0.000000383 0.000000773 0.000000399 27 6 -0.000000829 -0.000000540 -0.000000447 28 6 -0.000000928 -0.000000370 -0.000000195 29 6 0.000000229 0.000001149 0.000000456 30 6 0.000001389 0.000002618 0.000000997 31 6 0.000001229 0.000002511 0.000001093 32 1 0.000005588 -0.000005617 -0.000001133 33 1 0.000005771 0.000000856 0.000001200 34 1 -0.000001118 -0.000000996 -0.000000522 35 1 -0.000000063 0.000004124 0.000001440 36 1 -0.000000060 0.000003891 0.000001375 37 1 -0.000000066 0.000001002 0.000000351 38 1 -0.000000949 -0.000001840 -0.000000762 39 1 -0.000003899 -0.000005096 -0.000002429 40 1 -0.000003049 -0.000002213 -0.000001274 41 1 -0.000001821 -0.000001715 -0.000000909 42 1 0.000000128 0.000001268 0.000000480 43 1 0.000002263 0.000003801 0.000001729 44 1 0.000003398 0.000002010 0.000001247 45 1 0.000002596 0.000000008 0.000000433 46 1 -0.000004181 0.000001585 -0.000000099 47 1 -0.000004150 0.000004349 0.000000897 48 1 -0.000003447 0.000003137 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006622 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000036 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -4.37D-11 DEPred=-6.16D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.07768127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75712 0.24288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 -0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 0.00000 -0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 0.00000 2.65427 R6 1.83725 0.00000 -0.00000 0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 -0.00000 0.00000 0.00000 2.53770 R9 2.72502 0.00000 0.00000 -0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 -0.00000 0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 -0.00000 0.00000 2.49108 R13 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0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D103 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D104 3.13759 0.00000 -0.00000 0.00000 -0.00000 3.13759 D105 0.02896 0.00000 -0.00000 -0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D109 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 0.00000 -0.00000 0.00000 0.00224 D112 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 0.00000 -0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 0.00000 0.00000 0.00449 D116 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 0.00000 0.00000 3.12230 D122 0.00186 0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 -0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.280686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902074 8.102042 6.705066 2 9 0 -1.702563 11.028477 3.033280 3 9 0 2.318825 9.176358 -0.076744 4 8 0 1.178284 8.316394 4.488228 5 7 0 1.080217 11.285391 4.982136 6 7 0 2.363793 11.070264 5.335492 7 7 0 2.163363 13.021386 4.213837 8 7 0 -0.479515 7.325993 6.511640 9 7 0 3.574662 4.013487 12.030611 10 6 0 2.969202 12.138471 4.854020 11 6 0 0.981876 12.445086 4.312213 12 6 0 0.046748 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237820 14 6 0 -1.257056 8.317693 4.394703 15 6 0 -1.259696 7.087765 3.486261 16 6 0 -1.426515 7.894091 5.823188 17 6 0 -2.170226 7.374754 8.071366 18 6 0 -0.876681 7.028119 7.795300 19 6 0 2.819461 4.524372 11.314610 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207152 6.275944 10.079601 22 6 0 0.688105 5.664673 10.935348 23 6 0 1.889301 5.153237 10.433618 24 6 0 2.179063 5.260908 9.070849 25 6 0 1.273968 5.871906 8.223264 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220311 9.175150 1.993047 28 6 0 1.315261 9.632003 0.691715 29 6 0 0.419268 10.535677 0.152277 30 6 0 -0.609691 11.000311 0.959598 31 6 0 -0.701804 10.541721 2.258282 32 1 0 4.029110 12.288355 4.975996 33 1 0 0.044324 12.819367 3.936190 34 1 0 0.998555 7.859064 5.327143 35 1 0 -2.084889 8.972560 4.124026 36 1 0 -2.727222 7.231642 8.980902 37 1 0 -1.123479 6.681954 10.483715 38 1 0 0.467931 5.586100 11.989913 39 1 0 3.106878 4.864908 8.684399 40 1 0 1.491735 5.950149 7.168685 41 1 0 1.938770 8.470456 2.379784 42 1 0 0.529066 10.867683 -0.869144 43 1 0 -1.335771 11.712386 0.596534 44 1 0 -0.907774 10.831031 5.207142 45 1 0 0.197777 9.919851 6.242131 46 1 0 -0.407931 6.452240 3.720853 47 1 0 -2.174135 6.514488 3.626848 48 1 0 -1.195188 7.385563 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846118 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648617 4.215631 4.783235 0.000000 5 N 5.381528 3.407038 5.619114 3.011397 0.000000 6 N 6.198018 4.673026 5.734213 3.115620 1.348595 7 N 7.487645 4.506749 5.763462 4.814834 2.185673 8 N 2.551168 5.225248 7.393332 2.797032 4.522055 9 N 9.328763 12.570248 13.221967 9.008062 10.429950 10 C 7.361455 5.135423 5.788743 4.236681 2.076638 11 C 6.298639 3.293731 5.633379 4.137108 1.342893 12 C 3.966400 2.905167 5.892345 2.415087 1.442020 13 C 3.993405 2.856768 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753248 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241050 9.475708 4.993804 5.949941 18 C 2.538531 6.273896 8.763290 4.101129 5.465135 19 C 8.172122 11.460039 12.314810 7.979498 9.425316 20 C 3.975686 7.546533 9.492253 4.775288 6.240487 21 C 4.688787 8.629800 10.860216 6.111163 7.261957 22 C 6.060152 9.845220 11.672933 6.988366 8.196765 23 C 6.749431 10.108656 11.262225 6.771910 8.244792 24 C 6.283863 9.207829 9.951319 5.598033 7.363385 25 C 4.971696 7.898474 8.994513 4.464882 6.312549 26 C 5.203101 2.364142 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020335 4.603982 29 C 7.739053 3.611813 2.347022 4.929685 4.932186 30 C 6.831207 2.344210 3.602362 4.780324 4.372399 31 C 5.528753 1.356124 4.054720 3.668715 3.338866 32 H 8.279868 6.181708 6.175742 4.913411 3.114795 33 H 6.212978 2.659727 5.877798 4.676257 2.126066 34 H 4.143985 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358536 6.089392 3.348357 4.012909 36 H 2.442867 7.130223 10.549192 6.050933 6.849788 37 H 4.411149 8.645032 11.383971 6.626867 7.504351 38 H 6.753999 10.702887 12.724778 8.014636 9.053494 39 H 7.106638 9.646525 9.796288 5.765421 7.683535 40 H 4.914382 7.286599 7.974255 3.589180 5.780584 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892005 43 H 7.266502 2.557343 4.498979 5.744434 5.025219 44 H 3.697079 2.323005 6.408458 3.345426 2.051628 45 H 3.623233 3.890639 6.706699 2.570729 2.056936 46 H 4.224704 4.805286 5.410893 2.565153 5.211983 47 H 3.539159 4.577204 6.402252 3.902250 5.932043 48 H 4.648314 3.725418 4.679273 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846369 6.685971 0.000000 9 N 9.802496 12.009828 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857504 0.000000 11 C 2.201574 1.318223 5.760057 11.721266 2.082555 12 C 2.439447 3.586973 3.289159 9.912096 3.467110 13 C 3.200924 4.418589 2.955137 9.963438 4.225021 14 C 4.644596 5.818652 2.463628 10.008934 5.715818 15 C 5.692945 6.888727 3.133425 10.287280 6.727851 16 C 4.969140 6.462692 1.301350 8.865831 6.186790 17 C 6.457486 8.095985 2.300788 7.744513 7.710904 18 C 5.735003 7.614985 1.376318 6.843999 7.039719 19 C 8.877285 11.092821 6.465357 1.159305 9.986798 20 C 6.213903 8.285745 2.455675 5.377983 7.509306 21 C 7.218160 9.248109 3.729226 4.819468 8.471431 22 C 7.961579 10.073546 4.867496 3.501175 9.170388 23 C 7.824784 10.033372 5.070904 2.586476 9.005087 24 C 6.909099 9.155099 4.228731 3.501991 8.105976 25 C 6.045649 8.245095 2.849338 4.821079 7.314059 26 C 3.629060 4.166224 4.411392 11.314359 4.264327 27 C 4.008858 4.540351 5.169765 11.529892 4.474937 28 C 4.973195 4.961103 6.512329 12.854694 5.132513 29 C 5.561715 5.071182 7.179929 13.913673 5.583682 30 C 5.291025 4.729128 6.659034 13.743794 5.410214 31 C 4.375667 4.264050 5.336794 12.506175 4.771138 32 H 2.094341 2.144582 6.878295 10.883361 1.077380 33 H 3.224491 2.146679 6.089705 12.471025 3.140215 34 H 3.489377 5.407938 1.967711 8.146243 4.735042 35 H 5.065450 5.869303 3.314983 10.914990 6.008305 36 H 7.344554 8.953428 3.340411 7.705257 8.576560 37 H 7.610686 9.502794 4.075151 5.620155 8.844042 38 H 8.829025 10.891526 5.825492 3.482319 10.005543 39 H 7.090402 9.349025 4.862102 3.484376 8.221647 40 H 5.507872 7.693153 2.492084 5.632723 6.770222 41 H 3.959274 4.911737 4.922412 10.755426 4.542903 42 H 6.473389 5.757262 8.248441 14.921774 6.350100 43 H 6.046223 5.200222 7.413643 14.632960 6.069640 44 H 3.282812 3.900794 3.764361 10.636299 4.106706 45 H 2.614779 4.194881 2.694339 8.932804 3.811814 46 H 5.622780 7.071653 2.925245 9.532085 6.709867 47 H 6.653371 7.842077 3.442718 10.484603 7.719395 48 H 5.883871 6.795910 4.133245 11.228445 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055157 4.644143 4.772850 3.903954 4.683440 18 C 6.702959 4.263324 4.239468 3.656739 4.326439 19 C 10.730703 8.837622 8.883707 8.882138 9.192038 20 C 7.543897 5.242755 5.251221 4.913001 5.438438 21 C 8.528474 6.307845 6.508920 6.130994 6.725997 22 C 9.482944 7.379768 7.568376 7.321353 7.829944 23 C 9.563790 7.549670 7.587101 7.508784 7.869203 24 C 8.700017 6.689596 6.544521 6.558749 6.808091 25 C 7.654302 5.489383 5.290296 5.200561 5.507900 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525562 3.555352 3.568934 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698127 4.708385 5.895266 34 H 4.697016 2.633765 1.919647 2.483457 3.013875 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920484 5.584602 5.822679 4.937015 5.689061 37 H 8.702508 6.485011 6.814047 6.306310 7.010535 38 H 10.308100 8.251584 8.534823 8.253750 8.806349 39 H 9.005040 7.135466 6.874214 7.026175 7.143438 40 H 7.113620 4.984549 4.556718 4.566847 4.735482 41 H 4.521904 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115616 6.037963 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446795 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760864 2.478966 3.709558 1.398160 26 C 3.835227 6.192127 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532476 10.539381 7.366115 28 C 6.072041 8.467764 7.876911 11.882609 8.742269 29 C 6.522585 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133706 7.910526 12.685549 9.047989 31 C 4.499300 6.780699 6.560072 11.429124 7.715332 32 H 7.056283 8.494501 7.725629 10.095578 8.029964 33 H 5.475625 7.186634 7.019938 11.443313 8.012807 34 H 2.475530 4.219773 3.209170 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825103 2.719390 2.721822 4.570813 2.155594 38 H 6.851587 5.051156 4.634887 2.667020 3.396711 39 H 6.157445 5.875625 4.619385 2.667693 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271755 9.807054 6.924385 42 H 7.579832 9.970930 9.580760 13.925780 10.588269 43 H 6.473448 8.682423 8.600892 13.557679 9.809164 44 H 3.045360 4.662983 4.600181 9.537682 5.744836 45 H 2.630122 3.928238 3.453825 7.855855 4.313801 46 H 2.745225 4.783688 4.141555 8.473363 5.015234 47 H 2.699288 4.527009 4.395816 9.380738 5.560392 48 H 3.427760 5.713920 5.375400 10.150868 6.475457 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015879 9.054912 9.002525 7.889279 6.678355 27 C 8.708352 9.621405 9.373717 8.144678 7.051943 28 C 10.085299 11.002956 10.737483 9.490127 8.418091 29 C 10.820789 11.835268 11.697762 10.510043 9.360668 30 C 10.278917 11.387226 11.410097 10.320383 9.088980 31 C 8.922699 10.050320 10.128460 9.088314 7.828911 32 H 8.952194 9.515743 9.234410 8.341194 7.701064 33 H 8.978926 10.029572 10.217145 9.383610 8.255801 34 H 5.152266 6.030232 5.847308 4.707372 3.523090 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235530 5.267109 5.288054 4.293299 37 H 1.080652 2.126187 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289032 9.090339 8.710375 7.424911 6.429672 42 H 11.895423 12.901265 12.738036 11.530910 10.401180 43 H 10.988960 12.147510 12.255274 11.215599 9.954344 44 H 6.706753 7.877210 8.208350 7.448696 6.200799 45 H 5.307372 6.353995 6.568898 5.799387 4.633458 46 H 6.364358 7.339652 7.212898 6.060880 4.841206 47 H 6.750107 7.894858 8.043422 7.082298 5.781813 48 H 7.781496 8.868921 8.852971 7.736353 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145813 5.725054 6.274640 6.269689 33 H 3.384839 4.294073 4.722413 4.435518 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235096 8.257745 9.529639 9.937890 9.111977 37 H 8.324836 9.154278 10.513491 11.134175 10.470005 38 H 10.034898 10.648224 12.030651 12.830834 12.334619 39 H 8.106722 8.179945 9.477240 10.591410 10.541756 40 H 5.850890 6.104222 7.452404 8.450280 8.274835 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234495 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360027 3.612578 4.717622 5.485750 5.324490 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378307 5.239266 0.000000 35 H 2.802890 7.007235 4.400768 3.492132 0.000000 36 H 7.762252 9.341180 8.022048 5.255951 5.199292 37 H 9.095788 9.397653 9.049955 5.699022 6.827652 38 H 10.983219 10.334276 10.833377 7.059775 8.936285 39 H 9.382283 8.349271 9.756954 4.968014 8.038921 40 H 7.071506 7.170705 7.728530 2.697862 5.585441 41 H 3.358203 5.068155 4.992429 3.153527 4.414105 42 H 3.376697 6.959474 5.209153 6.904070 5.946091 43 H 2.129267 6.949344 3.779335 6.532674 4.528910 44 H 2.970169 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254888 46 H 4.353082 7.437941 6.386800 2.556858 3.053972 47 H 4.501037 8.581259 6.690946 3.842506 2.509436 48 H 3.199726 7.599707 5.770392 3.655820 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265523 0.000000 38 H 4.687319 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845892 10.140881 7.356128 5.430042 42 H 10.993071 12.212233 13.901590 11.573617 9.471830 43 H 9.607853 11.095344 13.061157 11.490807 9.186475 44 H 5.523337 6.715920 8.683769 7.987701 5.781721 45 H 4.825242 5.497338 7.203567 6.322973 4.276840 46 H 5.801266 6.804489 8.360304 6.285721 3.968422 47 H 5.430111 6.938915 8.819483 7.495935 5.128518 48 H 6.718460 8.073490 9.858030 7.989883 5.623921 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373229 6.437560 6.188004 4.651097 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316997 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769432392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370960354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000003 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3464 23. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004729 0.000001690 2 9 0.000002568 0.000003762 0.000001736 3 9 -0.000002033 -0.000001724 -0.000000954 4 8 -0.000000871 -0.000001070 -0.000000509 5 7 0.000003973 -0.000001022 0.000000256 6 7 0.000003890 -0.000003130 -0.000000476 7 7 0.000006277 -0.000002544 0.000000101 8 7 -0.000001299 0.000001000 0.000000153 9 7 -0.000003339 -0.000006687 -0.000002888 10 6 0.000005313 -0.000003920 -0.000000576 11 6 0.000005480 -0.000000745 0.000000602 12 6 0.000002658 0.000000492 0.000000602 13 6 0.000000278 0.000000754 0.000000281 14 6 -0.000000908 0.000002737 0.000000829 15 6 -0.000003331 0.000002966 0.000000529 16 6 -0.000000787 0.000002651 0.000000794 17 6 -0.000000319 0.000003244 0.000001118 18 6 -0.000001047 0.000001305 0.000000314 19 6 -0.000003098 -0.000005228 -0.000002476 20 6 -0.000001525 -0.000000386 -0.000000397 21 6 -0.000000902 -0.000000314 -0.000000230 22 6 -0.000001332 -0.000001936 -0.000000917 23 6 -0.000002478 -0.000003657 -0.000001655 24 6 -0.000003084 -0.000003777 -0.000001762 25 6 -0.000002582 -0.000002157 -0.000001168 26 6 0.000000201 0.000000925 0.000000340 27 6 -0.000000934 -0.000000512 -0.000000291 28 6 -0.000000930 -0.000000330 -0.000000295 29 6 0.000000174 0.000001194 0.000000452 30 6 0.000001352 0.000002563 0.000001183 31 6 0.000001409 0.000002360 0.000001060 32 1 0.000005589 -0.000005622 -0.000001112 33 1 0.000005857 0.000000818 0.000001233 34 1 -0.000001102 -0.000001004 -0.000000535 35 1 -0.000000038 0.000004083 0.000001459 36 1 -0.000000056 0.000003894 0.000001379 37 1 -0.000000087 0.000001039 0.000000358 38 1 -0.000000944 -0.000001811 -0.000000826 39 1 -0.000003913 -0.000005111 -0.000002446 40 1 -0.000003055 -0.000002227 -0.000001285 41 1 -0.000001779 -0.000001739 -0.000000898 42 1 0.000000137 0.000001261 0.000000471 43 1 0.000002260 0.000003799 0.000001712 44 1 0.000003468 0.000001988 0.000001260 45 1 0.000002608 0.000000024 0.000000417 46 1 -0.000004186 0.000001585 -0.000000102 47 1 -0.000004138 0.000004354 0.000000894 48 1 -0.000003442 0.000003122 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000020 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -6.37D-12 DEPred=-5.28D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.12950470D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 -0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 -0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 -0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R38 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 -0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 -0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 -0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A5 2.23801 -0.00000 0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 0.00000 -0.00000 -0.00000 1.95832 A9 2.01188 -0.00000 0.00000 -0.00000 -0.00000 2.01188 A10 2.12110 0.00000 0.00000 -0.00000 -0.00000 2.12110 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A13 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A14 2.21692 -0.00000 0.00000 0.00000 0.00000 2.21692 A15 1.97177 0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 -0.00000 0.00000 0.00000 0.00000 1.87869 A17 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.89875 0.00000 0.00000 -0.00000 -0.00000 1.89875 A21 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 0.00000 0.00000 1.86694 A24 1.90094 -0.00000 0.00000 -0.00000 -0.00000 1.90094 A25 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A26 1.91449 0.00000 0.00000 -0.00000 -0.00000 1.91449 A27 1.94157 0.00000 0.00000 -0.00000 -0.00000 1.94157 A28 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A30 1.91616 -0.00000 0.00000 0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A35 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 0.00000 0.00000 1.89686 A38 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 0.00000 0.00000 2.15021 A41 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A43 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11573 A49 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 -0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09533 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 0.00000 0.00000 -0.00000 -0.00000 2.07774 A79 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A80 2.08350 -0.00000 0.00000 0.00000 0.00000 2.08350 A81 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05745 A83 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A85 3.14176 0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D3 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 0.00001 0.00001 1.23638 D6 -0.85902 0.00000 0.00000 0.00001 0.00001 -0.85902 D7 -2.94172 -0.00000 0.00000 0.00001 0.00001 -2.94172 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.07628 0.00000 0.00000 0.00000 0.00000 3.07628 D10 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D11 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-3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 -0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.560093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902065 8.102064 6.705074 2 9 0 -1.702569 11.028468 3.033270 3 9 0 2.318837 9.176359 -0.076736 4 8 0 1.178287 8.316405 4.488236 5 7 0 1.080205 11.285402 4.982138 6 7 0 2.363778 11.070284 5.335509 7 7 0 2.163351 13.021396 4.213837 8 7 0 -0.479514 7.325990 6.511639 9 7 0 3.574656 4.013457 12.030596 10 6 0 2.969188 12.138490 4.854036 11 6 0 0.981866 12.445091 4.312204 12 6 0 0.046738 10.313280 5.239721 13 6 0 0.063704 9.133617 4.237821 14 6 0 -1.257052 8.317691 4.394703 15 6 0 -1.259684 7.087761 3.486265 16 6 0 -1.426512 7.894094 5.823190 17 6 0 -2.170217 7.374776 8.071374 18 6 0 -0.876677 7.028126 7.795302 19 6 0 2.819457 4.524349 11.314599 20 6 0 0.069478 6.386037 8.712874 21 6 0 -0.207137 6.275964 10.079604 22 6 0 0.688118 5.664685 10.935349 23 6 0 1.889298 5.153222 10.433611 24 6 0 2.179048 5.260873 9.070838 25 6 0 1.273956 5.871879 8.223256 26 6 0 0.190971 9.630618 2.810352 27 6 0 1.220317 9.175153 1.993052 28 6 0 1.315269 9.632001 0.691719 29 6 0 0.419272 10.535669 0.152275 30 6 0 -0.609692 11.000300 0.959591 31 6 0 -0.701805 10.541714 2.258276 32 1 0 4.029093 12.288382 4.976024 33 1 0 0.044316 12.819362 3.936166 34 1 0 0.998555 7.859072 5.327149 35 1 0 -2.084888 8.972553 4.124021 36 1 0 -2.727210 7.231672 8.980913 37 1 0 -1.123453 6.681995 10.483724 38 1 0 0.467954 5.586127 11.989916 39 1 0 3.106852 4.864852 8.684382 40 1 0 1.491713 5.950108 7.168673 41 1 0 1.938779 8.470464 2.379793 42 1 0 0.529071 10.867671 -0.869147 43 1 0 -1.335775 11.712369 0.596522 44 1 0 -0.907785 10.831034 5.207135 45 1 0 0.197765 9.919862 6.242131 46 1 0 -0.407919 6.452239 3.720865 47 1 0 -2.174122 6.514481 3.626849 48 1 0 -1.195170 7.385555 2.441266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846109 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648611 4.215631 4.783236 0.000000 5 N 5.381507 3.407042 5.619117 3.011395 0.000000 6 N 6.197995 4.673033 5.734228 3.115623 1.348595 7 N 7.487625 4.506755 5.763463 4.814830 2.185673 8 N 2.551168 5.225252 7.393330 2.797032 4.522062 9 N 9.328763 12.570257 13.221957 9.008060 10.429968 10 C 7.361432 5.135431 5.788756 4.236681 2.076638 11 C 6.298621 3.293734 5.633373 4.137102 1.342893 12 C 3.966381 2.905167 5.892346 2.415086 1.442020 13 C 3.993397 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753260 3.991306 5.464708 2.908129 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300228 17 C 1.712111 6.241045 9.475706 4.993798 5.949925 18 C 2.538531 6.273897 8.763287 4.101125 5.465133 19 C 8.172122 11.460048 12.314802 7.979496 9.425333 20 C 3.975685 7.546537 9.492248 4.775285 6.240492 21 C 4.688788 8.629800 10.860207 6.111154 7.261948 22 C 6.060153 9.845222 11.672922 6.988358 8.196762 23 C 6.749431 10.108663 11.262217 6.771908 8.244806 24 C 6.283862 9.207841 9.951316 5.598039 7.363414 25 C 4.971695 7.898485 8.994511 4.464889 6.312576 26 C 5.203096 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502470 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932191 30 C 6.831202 2.344210 3.602362 4.780325 4.372404 31 C 5.528747 1.356124 4.054720 3.668715 3.338870 32 H 8.279844 6.181717 6.175763 4.913413 3.114795 33 H 6.212963 2.659724 5.877780 4.676248 2.126066 34 H 4.143979 4.754264 5.716674 0.972230 3.444624 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130218 10.549190 6.050926 6.849769 37 H 4.411151 8.645025 11.383959 6.626853 7.504326 38 H 6.754001 10.702886 12.724765 8.014624 9.053483 39 H 7.106637 9.646541 9.796288 5.765433 7.683578 40 H 4.914379 7.286614 7.974258 3.589198 5.780626 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762996 4.498326 2.586835 5.969254 5.892010 43 H 7.266497 2.557342 4.498978 5.744434 5.025225 44 H 3.697060 2.323004 6.408458 3.345426 2.051628 45 H 3.623209 3.890638 6.706700 2.570728 2.056935 46 H 4.224713 4.805287 5.410897 2.565156 5.211985 47 H 3.539180 4.577201 6.402251 3.902252 5.932043 48 H 4.648326 3.725418 4.679269 3.269537 5.180942 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846373 6.685977 0.000000 9 N 9.802511 12.009849 7.607106 0.000000 10 C 1.318864 1.356005 6.148281 10.857522 0.000000 11 C 2.201574 1.318223 5.760065 11.721288 2.082555 12 C 2.439447 3.586973 3.289168 9.912112 3.467110 13 C 3.200928 4.418588 2.955140 9.963441 4.225023 14 C 4.644598 5.818652 2.463626 10.008931 5.715820 15 C 5.692949 6.888726 3.133418 10.287263 6.727854 16 C 4.969136 6.462690 1.301350 8.865830 6.186787 17 C 6.457464 8.095969 2.300788 7.744513 7.710883 18 C 5.734995 7.614982 1.376318 6.843998 7.039712 19 C 8.877298 11.092841 6.465356 1.159306 9.986813 20 C 6.213902 8.285749 2.455675 5.377982 7.509305 21 C 7.218141 9.248097 3.729225 4.819468 8.471412 22 C 7.961567 10.073541 4.867495 3.501175 9.170376 23 C 7.824794 10.033387 5.070903 2.586476 9.005098 24 C 6.909129 9.155131 4.228730 3.501991 8.106008 25 C 6.045677 8.245123 2.849338 4.821079 7.314087 26 C 3.629070 4.166225 4.411393 11.314360 4.264335 27 C 4.008871 4.540351 5.169764 11.529888 4.474947 28 C 4.973210 4.961104 6.512328 12.854689 5.132526 29 C 5.561730 5.071187 7.179929 13.913670 5.583697 30 C 5.291038 4.729135 6.659035 13.743796 5.410228 31 C 4.375677 4.264055 5.336796 12.506179 4.771148 32 H 2.094341 2.144582 6.878298 10.883377 1.077380 33 H 3.224491 2.146679 6.089713 12.471049 3.140215 34 H 3.489382 5.407939 1.967710 8.146242 4.735045 35 H 5.065453 5.869304 3.314984 10.914990 6.008308 36 H 7.344526 8.953407 3.340411 7.705258 8.576533 37 H 7.610649 9.502766 4.075149 5.620155 8.844005 38 H 8.829002 10.891511 5.825490 3.482319 10.005520 39 H 7.090451 9.349074 4.862102 3.484375 8.221698 40 H 5.507921 7.693197 2.492084 5.632723 6.770270 41 H 3.959285 4.911734 4.922410 10.755418 4.542910 42 H 6.473404 5.757268 8.248440 14.921770 6.350117 43 H 6.046235 5.200230 7.413644 14.632964 6.069654 44 H 3.282811 3.900795 3.764371 10.636319 4.106706 45 H 2.614775 4.194880 2.694348 8.932824 3.811811 46 H 5.622786 7.071653 2.925233 9.532061 6.709872 47 H 6.653375 7.842077 3.442711 10.484586 7.719398 48 H 5.883875 6.795909 4.133237 11.228426 6.764151 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437210 1.547804 0.000000 14 C 4.696274 2.529091 1.560367 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504107 1.499574 2.477745 17 C 7.055145 4.644131 4.772845 3.903955 4.683446 18 C 6.702959 4.263324 4.239467 3.656738 4.326436 19 C 10.730724 8.837638 8.883710 8.882135 9.192022 20 C 7.543904 5.242762 5.251221 4.913000 5.438430 21 C 8.528468 6.307840 6.508914 6.130993 6.725993 22 C 9.482945 7.379769 7.568372 7.321350 7.829938 23 C 9.563807 7.549684 7.587104 7.508781 7.869189 24 C 8.700048 6.689621 6.544530 6.558747 6.808072 25 C 7.654329 5.489407 5.290305 5.200559 5.507883 26 C 3.286689 2.527581 1.516864 2.516092 3.004560 27 C 4.015945 3.635035 2.525563 3.555352 3.568934 28 C 4.597014 4.770496 3.793369 4.696418 4.573077 29 C 4.611661 5.105913 4.334036 5.072247 5.081580 30 C 3.982523 4.384337 3.832071 4.406299 4.702610 31 C 3.267447 3.082452 2.547026 3.133512 3.707961 32 H 3.122628 4.453056 5.120722 6.636840 7.565513 33 H 1.077257 2.824837 3.698120 4.708381 5.895259 34 H 4.697016 2.633769 1.919647 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920468 5.584587 5.822672 4.937015 5.689069 37 H 8.702488 6.484994 6.814036 6.306308 7.010537 38 H 10.308092 8.251578 8.534816 8.253748 8.806345 39 H 9.005083 7.135500 6.874227 7.026172 7.143415 40 H 7.113660 4.984584 4.556735 4.566845 4.735458 41 H 4.521896 3.892939 2.721754 3.781077 3.655997 42 H 5.435041 6.152907 5.413376 6.115616 6.037962 43 H 4.440116 5.042627 4.676277 5.094725 5.453752 44 H 2.641375 1.086391 2.182793 2.664381 4.134890 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180247 4.173881 2.771184 2.157545 1.088315 47 H 6.752933 4.686625 3.498718 2.163836 1.088398 48 H 5.817112 4.236185 2.805013 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684694 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723859 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539377 7.366112 28 C 6.072041 8.467762 7.876909 11.882604 8.742266 29 C 6.522585 8.911163 8.508714 12.903268 9.519751 30 C 5.828405 8.133703 7.910525 12.685551 9.047989 31 C 4.499300 6.780695 6.560071 11.429127 7.715333 32 H 7.056279 8.494478 7.725619 10.095591 8.029961 33 H 5.475624 7.186627 7.019941 11.443335 8.012817 34 H 2.475527 4.219767 3.209166 7.091235 3.807381 35 H 2.117476 4.259315 4.326532 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570812 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157444 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031659 2.676575 4.580872 2.144142 41 H 4.849162 7.104820 6.271752 9.807047 6.924380 42 H 7.579831 9.970927 9.580758 13.925777 10.588267 43 H 6.473447 8.682420 8.600892 13.557683 9.809165 44 H 3.045360 4.662973 4.600184 9.537701 5.744846 45 H 2.630118 3.928222 3.453824 7.855874 4.313809 46 H 2.745223 4.783691 4.141548 8.473341 5.015221 47 H 2.699290 4.527022 4.395816 9.380723 5.560386 48 H 3.427760 5.713925 5.375397 10.150850 6.475449 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015873 9.054908 9.002526 7.889285 6.678361 27 C 8.708344 9.621397 9.373713 8.144679 7.051945 28 C 10.085292 11.002948 10.737478 9.490127 8.418092 29 C 10.820783 11.835263 11.697760 10.510045 9.360670 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050318 10.128463 9.088322 7.828919 32 H 8.952170 9.515725 9.234418 8.341226 7.701091 33 H 8.978927 10.029578 10.217165 9.383640 8.255827 34 H 5.152257 6.030225 5.847307 4.707378 3.523097 35 H 6.801949 8.063854 8.378089 7.511905 6.140011 36 H 2.910544 4.235532 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289022 9.090329 8.710369 7.424910 6.429672 42 H 11.895417 12.901259 12.738033 11.530911 10.401182 43 H 10.988957 12.147509 12.255278 11.215606 9.954350 44 H 6.706753 7.877215 8.208367 7.448721 6.200823 45 H 5.307366 6.353996 6.568915 5.799418 4.633487 46 H 6.364350 7.339640 7.212878 6.060855 4.841182 47 H 6.750109 7.894856 8.043409 7.082277 5.781793 48 H 7.781492 8.868912 8.852956 7.736333 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146360 5.145827 5.725074 6.274661 6.269706 33 H 3.384827 4.294058 4.722397 4.435503 3.549185 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948628 4.037522 36 H 7.235091 8.257741 9.529636 9.937887 9.111973 37 H 8.324826 9.154267 10.513480 11.134165 10.469996 38 H 10.034891 10.648214 12.030641 12.830826 12.334613 39 H 8.106733 8.179951 9.477243 10.591416 10.541766 40 H 5.850902 6.104230 7.452410 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261354 45 H 3.443954 4.433382 5.669106 6.124919 5.452024 46 H 3.360030 3.612582 4.717626 5.485753 5.324492 47 H 3.996329 4.612015 5.523565 5.913400 5.448328 48 H 2.664193 3.039430 3.796017 4.215344 3.950257 31 32 33 34 35 31 C 0.000000 32 H 5.728734 0.000000 33 H 2.925695 4.152312 0.000000 34 H 4.416534 5.378311 5.239264 0.000000 35 H 2.802889 7.007238 4.400765 3.492131 0.000000 36 H 7.762248 9.341149 8.022038 5.255944 5.199293 37 H 9.095779 9.397609 9.049943 5.699008 6.827652 38 H 10.983214 10.334245 10.833377 7.059765 8.936285 39 H 9.382295 8.349326 9.756993 4.968026 8.038922 40 H 7.071518 7.170755 7.728565 2.697881 5.585441 41 H 3.358203 5.068167 4.992414 3.153526 4.414105 42 H 3.376697 6.959497 5.209138 6.904069 5.946090 43 H 2.129267 6.949362 3.779326 6.532674 4.528909 44 H 2.970168 5.152673 2.544662 3.532859 2.452072 45 H 4.131226 4.678888 3.707846 2.392762 3.254887 46 H 4.353084 7.437947 6.386794 2.556853 3.053973 47 H 4.501034 8.581263 6.690939 3.842503 2.509434 48 H 3.199724 7.599713 5.770382 3.655813 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178071 8.845879 10.140868 7.356131 5.430049 42 H 10.993068 12.212223 13.901581 11.573621 9.471836 43 H 9.607849 11.095337 13.061153 11.490818 9.186485 44 H 5.523325 6.715909 8.683769 7.987734 5.781753 45 H 4.825222 5.497318 7.203561 6.323014 4.276883 46 H 5.801271 6.804487 8.360294 6.285691 3.968390 47 H 5.430127 6.938927 8.819485 7.495906 5.128488 48 H 6.718468 8.073492 9.858024 7.989858 5.623898 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373233 6.437562 6.188006 4.651098 4.329901 47 H 4.721967 6.817000 6.074845 4.767970 4.905320 48 H 3.316994 5.104604 4.705760 4.427634 4.775935 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769559983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371087933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000007 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2942 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004742 0.000001706 2 9 0.000002490 0.000003807 0.000001791 3 9 -0.000002055 -0.000001722 -0.000000939 4 8 -0.000000806 -0.000001144 -0.000000578 5 7 0.000004206 -0.000001018 0.000000245 6 7 0.000003920 -0.000003056 -0.000000492 7 7 0.000006449 -0.000002469 0.000000082 8 7 -0.000001354 0.000001041 0.000000230 9 7 -0.000003409 -0.000006654 -0.000002901 10 6 0.000005190 -0.000004092 -0.000000530 11 6 0.000005319 -0.000000741 0.000000626 12 6 0.000002627 0.000000416 0.000000599 13 6 0.000000208 0.000000755 0.000000354 14 6 -0.000000906 0.000002699 0.000000766 15 6 -0.000003315 0.000002982 0.000000600 16 6 -0.000000568 0.000002564 0.000000917 17 6 -0.000000371 0.000003219 0.000001055 18 6 -0.000000966 0.000001343 0.000000194 19 6 -0.000002934 -0.000005296 -0.000002424 20 6 -0.000001512 -0.000000407 -0.000000376 21 6 -0.000000970 -0.000000299 -0.000000278 22 6 -0.000001364 -0.000001940 -0.000000940 23 6 -0.000002472 -0.000003657 -0.000001669 24 6 -0.000003073 -0.000003754 -0.000001774 25 6 -0.000002599 -0.000002142 -0.000001164 26 6 0.000000393 0.000000792 0.000000460 27 6 -0.000000793 -0.000000573 -0.000000469 28 6 -0.000001060 -0.000000300 -0.000000151 29 6 0.000000291 0.000001131 0.000000443 30 6 0.000001426 0.000002597 0.000000982 31 6 0.000001206 0.000002516 0.000001082 32 1 0.000005587 -0.000005611 -0.000001147 33 1 0.000005781 0.000000889 0.000001236 34 1 -0.000001115 -0.000000986 -0.000000536 35 1 -0.000000088 0.000004135 0.000001442 36 1 -0.000000051 0.000003890 0.000001374 37 1 -0.000000087 0.000001012 0.000000350 38 1 -0.000000964 -0.000001831 -0.000000791 39 1 -0.000003909 -0.000005079 -0.000002439 40 1 -0.000003047 -0.000002204 -0.000001269 41 1 -0.000001806 -0.000001718 -0.000000900 42 1 0.000000120 0.000001263 0.000000506 43 1 0.000002251 0.000003806 0.000001735 44 1 0.000003414 0.000002044 0.000001228 45 1 0.000002593 -0.000000003 0.000000427 46 1 -0.000004183 0.000001594 -0.000000117 47 1 -0.000004155 0.000004332 0.000000909 48 1 -0.000003450 0.000003130 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -3.27D-11 DEPred=-3.56D-12 R= 9.20D+00 Trust test= 9.20D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.43690561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 -0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58390 R30 2.03353 -0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 -0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 -0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R35 2.60990 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.748237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902092 8.101998 6.705049 2 9 0 -1.702551 11.028493 3.033300 3 9 0 2.318803 9.176359 -0.076759 4 8 0 1.178277 8.316371 4.488211 5 7 0 1.080239 11.285371 4.982135 6 7 0 2.363820 11.070225 5.335460 7 7 0 2.163387 13.021367 4.213840 8 7 0 -0.479516 7.325998 6.511641 9 7 0 3.574672 4.013548 12.030640 10 6 0 2.969231 12.138433 4.853991 11 6 0 0.981895 12.445078 4.312232 12 6 0 0.046766 10.313258 5.239726 13 6 0 0.063704 9.133603 4.237816 14 6 0 -1.257062 8.317695 4.394702 15 6 0 -1.259718 7.087773 3.486252 16 6 0 -1.426519 7.894084 5.823185 17 6 0 -2.170244 7.374712 8.071349 18 6 0 -0.876689 7.028105 7.795294 19 6 0 2.819470 4.524420 11.314632 20 6 0 0.069471 6.386037 8.712875 21 6 0 -0.207177 6.275913 10.079594 22 6 0 0.688084 5.664657 10.935349 23 6 0 1.889305 5.153268 10.433633 24 6 0 2.179088 5.260969 9.070871 25 6 0 1.273989 5.871951 8.223278 26 6 0 0.190966 9.630618 2.810351 27 6 0 1.220299 9.175146 1.993038 28 6 0 1.315248 9.632008 0.691709 29 6 0 0.419261 10.535696 0.152283 30 6 0 -0.609690 11.000334 0.959612 31 6 0 -0.701801 10.541734 2.258293 32 1 0 4.029142 12.288305 4.975946 33 1 0 0.044339 12.819376 3.936237 34 1 0 0.998553 7.859048 5.327131 35 1 0 -2.084892 8.972570 4.124033 36 1 0 -2.727245 7.231583 8.980880 37 1 0 -1.123525 6.681886 10.483699 38 1 0 0.467893 5.586060 11.989908 39 1 0 3.106923 4.865006 8.684431 40 1 0 1.491774 5.950218 7.168705 41 1 0 1.938754 8.470442 2.379765 42 1 0 0.529058 10.867709 -0.869136 43 1 0 -1.335764 11.712419 0.596557 44 1 0 -0.907752 10.831024 5.207156 45 1 0 0.197801 9.919829 6.242131 46 1 0 -0.407952 6.452243 3.720829 47 1 0 -2.174157 6.514497 3.626848 48 1 0 -1.195224 7.385576 2.441255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846134 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648628 4.215631 4.783234 0.000000 5 N 5.381566 3.407032 5.619108 3.011401 0.000000 6 N 6.198063 4.673014 5.734184 3.115615 1.348595 7 N 7.487683 4.506739 5.763461 4.814843 2.185673 8 N 2.551169 5.225242 7.393337 2.797032 4.522042 9 N 9.328763 12.570230 13.221987 9.008065 10.429911 10 C 7.361498 5.135409 5.788716 4.236681 2.076638 11 C 6.298673 3.293727 5.633390 4.137119 1.342893 12 C 3.966435 2.905166 5.892343 2.415088 1.442021 13 C 3.993419 2.856768 4.868557 1.404578 2.493483 14 C 2.844355 3.065992 5.789479 2.437134 3.822977 15 C 3.753225 3.991309 5.464710 2.908126 5.033180 16 C 1.731540 4.205256 7.104998 2.957270 4.300236 17 C 1.712111 6.241057 9.475713 4.993816 5.949970 18 C 2.538531 6.273894 8.763297 4.101136 5.465139 19 C 8.172123 11.460022 12.314828 7.979501 9.425280 20 C 3.975686 7.546525 9.492263 4.775294 6.240477 21 C 4.688785 8.629799 10.860233 6.111180 7.261970 22 C 6.060151 9.845215 11.672952 6.988381 8.196766 23 C 6.749432 10.108641 11.262240 6.771914 8.244763 24 C 6.283865 9.207808 9.951328 5.598024 7.363332 25 C 4.971698 7.898456 8.994519 4.464872 6.312501 26 C 5.203111 2.364143 3.615168 2.348881 2.871526 27 C 6.352071 3.613875 2.343239 2.639156 3.661608 28 C 7.502476 4.066980 1.343608 4.020334 4.603975 29 C 7.739059 3.611814 2.347022 4.929684 4.932178 30 C 6.831216 2.344210 3.602362 4.780324 4.372390 31 C 5.528765 1.356124 4.054720 3.668715 3.338859 32 H 8.279914 6.181692 6.175702 4.913408 3.114795 33 H 6.213005 2.659734 5.877831 4.676275 2.126067 34 H 4.143998 4.754262 5.716676 0.972230 3.444617 35 H 2.843828 2.358539 6.089393 3.348357 4.012909 36 H 2.442867 7.130234 10.549197 6.050946 6.849824 37 H 4.411146 8.645039 11.383992 6.626893 7.504389 38 H 6.753997 10.702885 12.724801 8.014656 9.053508 39 H 7.106641 9.646497 9.796293 5.765402 7.683459 40 H 4.914387 7.286575 7.974253 3.589151 5.780511 41 H 6.502125 4.497759 2.584041 2.246688 3.928511 42 H 8.763004 4.498326 2.586834 5.969253 5.891996 43 H 7.266512 2.557343 4.498979 5.744433 5.025209 44 H 3.697115 2.323005 6.408458 3.345427 2.051627 45 H 3.623277 3.890639 6.706696 2.570729 2.056938 46 H 4.224689 4.805283 5.410884 2.565145 5.211980 47 H 3.539120 4.577213 6.402258 3.902245 5.932043 48 H 4.648291 3.725419 4.679282 3.269544 5.180947 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846360 6.685960 0.000000 9 N 9.802464 12.009783 7.607109 0.000000 10 C 1.318864 1.356005 6.148267 10.857468 0.000000 11 C 2.201574 1.318223 5.760044 11.721221 2.082555 12 C 2.439448 3.586974 3.289143 9.912063 3.467111 13 C 3.200916 4.418592 2.955132 9.963432 4.225016 14 C 4.644592 5.818652 2.463630 10.008940 5.715814 15 C 5.692937 6.888728 3.133440 10.287310 6.727844 16 C 4.969147 6.462696 1.301349 8.865832 6.186796 17 C 6.457526 8.096014 2.300788 7.744513 7.710942 18 C 5.735017 7.614989 1.376318 6.843999 7.039731 19 C 8.877257 11.092781 6.465359 1.159305 9.986766 20 C 6.213903 8.285735 2.455676 5.377983 7.509304 21 C 7.218190 9.248124 3.729227 4.819467 8.471460 22 C 7.961596 10.073548 4.867497 3.501174 9.170404 23 C 7.824763 10.033341 5.070905 2.586476 9.005063 24 C 6.909044 9.155041 4.228732 3.501992 8.105918 25 C 6.045601 8.245045 2.849339 4.821080 7.314010 26 C 3.629041 4.166222 4.411391 11.314357 4.264312 27 C 4.008834 4.540352 5.169767 11.529901 4.474918 28 C 4.973167 4.961099 6.512332 12.854705 5.132487 29 C 5.561686 5.071172 7.179931 13.913677 5.583652 30 C 5.291001 4.729115 6.659033 13.743789 5.410188 31 C 4.375647 4.264041 5.336791 12.506167 4.771119 32 H 2.094341 2.144582 6.878288 10.883329 1.077380 33 H 3.224492 2.146678 6.089691 12.470976 3.140215 34 H 3.489367 5.407938 1.967713 8.146245 4.735036 35 H 5.065446 5.869301 3.314982 10.914990 6.008301 36 H 7.344604 8.953466 3.340410 7.705255 8.576609 37 H 7.610746 9.502838 4.075152 5.620153 8.844103 38 H 8.829059 10.891543 5.825493 3.482317 10.005578 39 H 7.090315 9.348940 4.862102 3.484377 8.221555 40 H 5.507788 7.693077 2.492084 5.632723 6.770139 41 H 3.959253 4.911742 4.922416 10.755441 4.542888 42 H 6.473359 5.757250 8.248443 14.921780 6.350069 43 H 6.046200 5.200206 7.413641 14.632951 6.069614 44 H 3.282813 3.900792 3.764343 10.636261 4.106706 45 H 2.614786 4.194881 2.694319 8.932763 3.811818 46 H 5.622767 7.071650 2.925270 9.532130 6.709857 47 H 6.653364 7.842080 3.442728 10.484632 7.719390 48 H 5.883864 6.795916 4.133260 11.228482 6.764143 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437220 1.547804 0.000000 14 C 4.696278 2.529092 1.560366 0.000000 15 C 5.865816 3.896836 2.549846 1.529051 0.000000 16 C 5.366096 2.891953 2.504110 1.499575 2.477744 17 C 7.055179 4.644166 4.772861 3.903954 4.683429 18 C 6.702958 4.263323 4.239471 3.656741 4.326444 19 C 10.730662 8.837591 8.883701 8.882143 9.192066 20 C 7.543882 5.242742 5.251220 4.913004 5.438452 21 C 8.528479 6.307850 6.508928 6.130997 6.726003 22 C 9.482937 7.379763 7.568381 7.321356 7.829957 23 C 9.563756 7.549643 7.587097 7.508788 7.869228 24 C 8.699962 6.689551 6.544507 6.558754 6.808125 25 C 7.654254 5.489341 5.290281 5.200565 5.507932 26 C 3.286701 2.527579 1.516864 2.516092 3.004561 27 C 4.015963 3.635033 2.525562 3.555352 3.568935 28 C 4.597029 4.770493 3.793368 4.696419 4.573079 29 C 4.611668 5.105910 4.334036 5.072249 5.081585 30 C 3.982524 4.384334 3.832071 4.406301 4.702615 31 C 3.267449 3.082450 2.547026 3.133514 3.707965 32 H 3.122628 4.453056 5.120711 6.636832 7.565499 33 H 1.077258 2.824839 3.698141 4.708394 5.895281 34 H 4.697017 2.633759 1.919646 2.483461 3.013883 35 H 4.636692 2.754302 2.157624 1.089691 2.154098 36 H 7.920513 5.584630 5.822691 4.937014 5.689046 37 H 8.702538 6.485036 6.814065 6.306313 7.010531 38 H 10.308105 8.251588 8.534832 8.253754 8.806358 39 H 9.004963 7.135405 6.874191 7.026180 7.143481 40 H 7.113552 4.984488 4.556691 4.566852 4.735525 41 H 4.521917 3.892938 2.721754 3.781076 3.655997 42 H 5.435047 6.152903 5.413375 6.115618 6.037967 43 H 4.440110 5.042624 4.676277 5.094728 5.453758 44 H 2.641369 1.086392 2.182793 2.664380 4.134891 45 H 3.273560 1.087388 2.157177 2.845427 4.211861 46 H 6.180251 4.173877 2.771178 2.157545 1.088315 47 H 6.752941 4.686626 3.498717 2.163836 1.088399 48 H 5.817127 4.236190 2.805019 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716155 6.598507 5.684696 0.000000 20 C 3.586433 2.530881 1.466092 4.218679 0.000000 21 C 4.714053 3.015632 2.496410 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791509 24 C 5.520975 4.937980 3.753350 2.446846 2.417524 25 C 4.140316 3.760866 2.478967 3.709558 1.398160 26 C 3.835228 6.192134 5.723864 10.261827 6.736606 27 C 4.828746 7.189104 6.532482 10.539388 7.366121 28 C 6.072043 8.467770 7.876916 11.882618 8.742276 29 C 6.522588 8.911171 8.508719 12.903274 9.519757 30 C 5.828408 8.133712 7.910528 12.685545 9.047988 31 C 4.499302 6.780706 6.560073 11.429116 7.715330 32 H 7.056290 8.494545 7.725646 10.095551 8.029969 33 H 5.475628 7.186647 7.019931 11.443267 8.012787 34 H 2.475535 4.219786 3.209179 7.091238 3.807390 35 H 2.117475 4.259312 4.326529 9.774636 5.691125 36 H 3.478769 1.076096 2.207165 6.598574 2.934007 37 H 4.825103 2.719385 2.721822 4.570812 2.155594 38 H 6.851587 5.051153 4.634887 2.667019 3.396711 39 H 6.157446 5.875627 4.619386 2.667693 3.397125 40 H 3.755725 4.031665 2.676578 4.580872 2.144142 41 H 4.849164 7.104831 6.271763 9.807068 6.924395 42 H 7.579834 9.970935 9.580764 13.925786 10.588274 43 H 6.473450 8.682429 8.600893 13.557670 9.809161 44 H 3.045361 4.663001 4.600175 9.537646 5.744818 45 H 2.630128 3.928269 3.453826 7.855817 4.313784 46 H 2.745229 4.783686 4.141569 8.473405 5.015261 47 H 2.699281 4.526983 4.395812 9.380764 5.560399 48 H 3.427759 5.713908 5.375406 10.150902 6.475473 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015888 9.054919 9.002524 7.889270 6.678346 27 C 8.708366 9.621419 9.373724 8.144678 7.051941 28 C 10.085313 11.002970 10.737491 9.490129 8.418091 29 C 10.820799 11.835278 11.697765 10.510041 9.360665 30 C 10.278923 11.387230 11.410093 10.320374 9.088972 31 C 8.922704 10.050321 10.128454 9.088301 7.828900 32 H 8.952233 9.515769 9.234392 8.341136 7.701015 33 H 8.978920 10.029555 10.217106 9.383557 8.255754 34 H 5.152282 6.030245 5.847311 4.707363 3.523080 35 H 6.801947 8.063851 8.378087 7.511904 6.140010 36 H 2.910537 4.235526 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378805 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862003 3.384215 2.136750 1.079667 41 H 8.289050 9.090358 8.710389 7.424916 6.429674 42 H 11.895433 12.901275 12.738041 11.530909 10.401179 43 H 10.988963 12.147510 12.255268 11.215587 9.954333 44 H 6.706750 7.877196 8.208319 7.448650 6.200757 45 H 5.307378 6.353988 6.568864 5.799332 4.633405 46 H 6.364377 7.339679 7.212937 6.060929 4.841251 47 H 6.750101 7.894861 8.043444 7.082335 5.781847 48 H 7.781505 8.868937 8.853001 7.736391 6.466829 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389940 2.373265 2.711138 2.385811 1.380352 32 H 5.146329 5.145785 5.725017 6.274600 6.269655 33 H 3.384864 4.294103 4.722445 4.435547 3.549221 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708933 3.937824 4.876131 4.948631 4.037526 36 H 7.235105 8.257752 9.529645 9.937897 9.111985 37 H 8.324853 9.154298 10.513510 11.134190 10.470017 38 H 10.034909 10.648242 12.030669 12.830847 12.334625 39 H 8.106706 8.179939 9.477237 10.591403 10.541741 40 H 5.850871 6.104210 7.452396 8.450270 8.274821 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195365 5.173841 5.234494 4.261355 45 H 3.443952 4.433379 5.669101 6.124916 5.452022 46 H 3.360021 3.612570 4.717614 5.485744 5.324486 47 H 3.996334 4.612019 5.523573 5.913414 5.448343 48 H 2.664201 3.039442 3.796029 4.215354 3.950265 31 32 33 34 35 31 C 0.000000 32 H 5.728697 0.000000 33 H 2.925727 4.152312 0.000000 34 H 4.416534 5.378300 5.239271 0.000000 35 H 2.802892 7.007229 4.400774 3.492135 0.000000 36 H 7.762261 9.341236 8.022065 5.255965 5.199289 37 H 9.095800 9.397725 9.049969 5.699045 6.827650 38 H 10.983224 10.334323 10.833368 7.059793 8.936282 39 H 9.382264 8.349174 9.756884 4.967996 8.038921 40 H 7.071487 7.170619 7.728470 2.697832 5.585443 41 H 3.358204 5.068131 4.992459 3.153529 4.414106 42 H 3.376697 6.959431 5.209182 6.904070 5.946093 43 H 2.129267 6.949310 3.779352 6.532674 4.528913 44 H 2.970169 5.152674 2.544653 3.532850 2.452073 45 H 4.131225 4.678897 3.707839 2.392749 3.254892 46 H 4.353078 7.437926 6.386811 2.556866 3.053972 47 H 4.501046 8.581250 6.690961 3.842509 2.509439 48 H 3.199730 7.599699 5.770414 3.655833 2.478266 36 37 38 39 40 36 H 0.000000 37 H 2.265513 0.000000 38 H 4.687313 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767179 4.285360 4.942160 2.466540 0.000000 41 H 8.178082 8.845915 10.140904 7.356127 5.430033 42 H 10.993077 12.212248 13.901603 11.573611 9.471823 43 H 9.607860 11.095354 13.061160 11.490789 9.186460 44 H 5.523361 6.715936 8.683764 7.987642 5.781666 45 H 4.825278 5.497370 7.203572 6.322900 4.276765 46 H 5.801261 6.804498 8.360326 6.285779 3.968480 47 H 5.430080 6.938894 8.819478 7.495984 5.128568 48 H 6.718445 8.073489 9.858042 7.989931 5.623966 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477668 7.181805 6.118636 1.767398 0.000000 46 H 3.373219 6.437554 6.188001 4.651095 4.329902 47 H 4.721968 6.817016 6.074863 4.767973 4.905322 48 H 3.317007 5.104614 4.705766 4.427637 4.775942 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769521468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371049461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000025 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2732 2684. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 0.000004700 0.000001675 2 9 0.000002605 0.000003711 0.000001723 3 9 -0.000002181 -0.000001653 -0.000000834 4 8 -0.000000994 -0.000000874 -0.000000400 5 7 0.000003830 -0.000001283 0.000000477 6 7 0.000003831 -0.000003180 -0.000000620 7 7 0.000006023 -0.000002601 0.000000100 8 7 -0.000001094 0.000000891 0.000000141 9 7 -0.000003192 -0.000006737 -0.000002867 10 6 0.000005410 -0.000003819 -0.000000558 11 6 0.000005724 -0.000000542 0.000000534 12 6 0.000002695 0.000000772 0.000000613 13 6 0.000000497 0.000000543 0.000000349 14 6 -0.000000927 0.000002814 0.000000917 15 6 -0.000003329 0.000002904 0.000000332 16 6 -0.000001174 0.000002822 0.000000683 17 6 -0.000000222 0.000003297 0.000001258 18 6 -0.000001133 0.000001272 0.000000314 19 6 -0.000003372 -0.000005157 -0.000002488 20 6 -0.000001556 -0.000000357 -0.000000401 21 6 -0.000000880 -0.000000306 -0.000000168 22 6 -0.000001400 -0.000001885 -0.000000841 23 6 -0.000002326 -0.000003724 -0.000001680 24 6 -0.000003101 -0.000003768 -0.000001819 25 6 -0.000002519 -0.000002164 -0.000001196 26 6 0.000000011 0.000000945 0.000000171 27 6 -0.000001040 -0.000000420 -0.000000207 28 6 -0.000000566 -0.000000439 -0.000000608 29 6 -0.000000012 0.000001208 0.000000552 30 6 0.000001283 0.000002569 0.000001285 31 6 0.000001599 0.000002288 0.000001011 32 1 0.000005581 -0.000005649 -0.000001061 33 1 0.000005892 0.000000695 0.000001155 34 1 -0.000001116 -0.000001019 -0.000000519 35 1 0.000000032 0.000004046 0.000001455 36 1 -0.000000095 0.000003889 0.000001378 37 1 -0.000000073 0.000001033 0.000000353 38 1 -0.000000944 -0.000001806 -0.000000841 39 1 -0.000003915 -0.000005135 -0.000002457 40 1 -0.000003077 -0.000002245 -0.000001286 41 1 -0.000001793 -0.000001760 -0.000000886 42 1 0.000000158 0.000001265 0.000000424 43 1 0.000002281 0.000003792 0.000001695 44 1 0.000003488 0.000001870 0.000001329 45 1 0.000002631 0.000000067 0.000000406 46 1 -0.000004195 0.000001573 -0.000000045 47 1 -0.000004122 0.000004419 0.000000859 48 1 -0.000003429 0.000003137 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000080 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 8.82D-11 DEPred=-2.75D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.24933660D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38439 0.61561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 -0.00000 -0.00000 -0.00000 3.27214 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 -0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 -0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 -0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 -0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45919 R14 2.60086 0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 -0.00000 -0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 -0.00000 0.00000 -0.00000 2.03572 R18 2.92493 0.00000 -0.00000 0.00000 0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 0.00000 2.94866 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83379 R25 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.05678 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 -0.00000 0.00000 2.03353 R31 2.77051 -0.00000 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0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 -0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D111 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D114 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D115 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D118 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D119 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 0.00000 0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 -0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.312193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902075 8.102040 6.705066 2 9 0 -1.702562 11.028478 3.033281 3 9 0 2.318823 9.176357 -0.076745 4 8 0 1.178284 8.316393 4.488227 5 7 0 1.080218 11.285391 4.982136 6 7 0 2.363794 11.070263 5.335491 7 7 0 2.163365 13.021385 4.213836 8 7 0 -0.479515 7.325994 6.511641 9 7 0 3.574662 4.013489 12.030612 10 6 0 2.969204 12.138469 4.854019 11 6 0 0.981878 12.445086 4.312213 12 6 0 0.046749 10.313273 5.239723 13 6 0 0.063704 9.133612 4.237820 14 6 0 -1.257056 8.317694 4.394704 15 6 0 -1.259697 7.087766 3.486261 16 6 0 -1.426515 7.894092 5.823189 17 6 0 -2.170227 7.374752 8.071365 18 6 0 -0.876681 7.028118 7.795300 19 6 0 2.819461 4.524374 11.314611 20 6 0 0.069475 6.386037 8.712875 21 6 0 -0.207154 6.275941 10.079600 22 6 0 0.688104 5.664670 10.935348 23 6 0 1.889301 5.153238 10.433619 24 6 0 2.179065 5.260912 9.070851 25 6 0 1.273970 5.871910 8.223265 26 6 0 0.190969 9.630618 2.810352 27 6 0 1.220310 9.175150 1.993047 28 6 0 1.315260 9.632002 0.691715 29 6 0 0.419267 10.535677 0.152277 30 6 0 -0.609691 11.000312 0.959598 31 6 0 -0.701803 10.541721 2.258282 32 1 0 4.029112 12.288353 4.975994 33 1 0 0.044325 12.819367 3.936190 34 1 0 0.998554 7.859064 5.327143 35 1 0 -2.084889 8.972561 4.124027 36 1 0 -2.727223 7.231639 8.980901 37 1 0 -1.123483 6.681947 10.483714 38 1 0 0.467928 5.586094 11.989912 39 1 0 3.106882 4.864916 8.684401 40 1 0 1.491739 5.950156 7.168687 41 1 0 1.938769 8.470455 2.379783 42 1 0 0.529065 10.867683 -0.869144 43 1 0 -1.335771 11.712387 0.596534 44 1 0 -0.907773 10.831032 5.207142 45 1 0 0.197778 9.919851 6.242131 46 1 0 -0.407932 6.452241 3.720853 47 1 0 -2.174137 6.514489 3.626848 48 1 0 -1.195190 7.385564 2.441263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846119 0.000000 3 F 8.625827 5.410559 0.000000 4 O 4.648618 4.215631 4.783235 0.000000 5 N 5.381530 3.407038 5.619114 3.011397 0.000000 6 N 6.198021 4.673026 5.734212 3.115620 1.348595 7 N 7.487648 4.506749 5.763462 4.814834 2.185673 8 N 2.551168 5.225249 7.393332 2.797032 4.522055 9 N 9.328763 12.570248 13.221967 9.008062 10.429948 10 C 7.361458 5.135423 5.788742 4.236681 2.076638 11 C 6.298642 3.293731 5.633379 4.137108 1.342893 12 C 3.966402 2.905167 5.892345 2.415087 1.442020 13 C 3.993406 2.856769 4.868558 1.404578 2.493483 14 C 2.844357 3.065991 5.789479 2.437135 3.822977 15 C 3.753247 3.991307 5.464708 2.908128 5.033180 16 C 1.731539 4.205254 7.104996 2.957268 4.300231 17 C 1.712111 6.241051 9.475708 4.993805 5.949943 18 C 2.538531 6.273897 8.763290 4.101129 5.465136 19 C 8.172122 11.460039 12.314811 7.979498 9.425314 20 C 3.975686 7.546533 9.492253 4.775288 6.240487 21 C 4.688787 8.629801 10.860217 6.111164 7.261960 22 C 6.060152 9.845221 11.672934 6.988367 8.196767 23 C 6.749431 10.108656 11.262225 6.771910 8.244791 24 C 6.283863 9.207828 9.951319 5.598032 7.363382 25 C 4.971696 7.898473 8.994512 4.464881 6.312546 26 C 5.203102 2.364143 3.615168 2.348882 2.871530 27 C 6.352066 3.613875 2.343239 2.639158 3.661611 28 C 7.502472 4.066980 1.343607 4.020335 4.603982 29 C 7.739053 3.611813 2.347022 4.929685 4.932186 30 C 6.831208 2.344210 3.602362 4.780324 4.372399 31 C 5.528754 1.356124 4.054720 3.668715 3.338866 32 H 8.279871 6.181708 6.175741 4.913411 3.114795 33 H 6.212980 2.659727 5.877798 4.676257 2.126067 34 H 4.143986 4.754263 5.716675 0.972230 3.444621 35 H 2.843829 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130225 10.549192 6.050933 6.849791 37 H 4.411149 8.645034 11.383973 6.626869 7.504355 38 H 6.753999 10.702888 12.724779 8.014637 9.053497 39 H 7.106638 9.646523 9.796287 5.765419 7.683530 40 H 4.914382 7.286597 7.974253 3.589177 5.780578 41 H 6.502121 4.497759 2.584041 2.246689 3.928513 42 H 8.762999 4.498326 2.586834 5.969254 5.892005 43 H 7.266503 2.557343 4.498978 5.744434 5.025219 44 H 3.697082 2.323005 6.408458 3.345426 2.051628 45 H 3.623236 3.890639 6.706699 2.570729 2.056936 46 H 4.224703 4.805285 5.410892 2.565153 5.211983 47 H 3.539157 4.577204 6.402252 3.902250 5.932043 48 H 4.648313 3.725417 4.679272 3.269539 5.180943 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846368 6.685971 0.000000 9 N 9.802495 12.009826 7.607107 0.000000 10 C 1.318864 1.356005 6.148276 10.857503 0.000000 11 C 2.201574 1.318223 5.760057 11.721265 2.082555 12 C 2.439447 3.586973 3.289159 9.912095 3.467110 13 C 3.200923 4.418589 2.955137 9.963438 4.225020 14 C 4.644596 5.818652 2.463628 10.008934 5.715818 15 C 5.692945 6.888727 3.133426 10.287281 6.727850 16 C 4.969140 6.462692 1.301350 8.865830 6.186791 17 C 6.457488 8.095987 2.300788 7.744513 7.710906 18 C 5.735004 7.614986 1.376318 6.843999 7.039720 19 C 8.877284 11.092820 6.465357 1.159306 9.986797 20 C 6.213903 8.285745 2.455675 5.377983 7.509306 21 C 7.218163 9.248112 3.729226 4.819467 8.471434 22 C 7.961581 10.073548 4.867496 3.501174 9.170390 23 C 7.824783 10.033371 5.070904 2.586476 9.005086 24 C 6.909095 9.155096 4.228731 3.501991 8.105972 25 C 6.045646 8.245092 2.849338 4.821079 7.314056 26 C 3.629059 4.166223 4.411392 11.314359 4.264327 27 C 4.008858 4.540351 5.169765 11.529892 4.474936 28 C 4.973195 4.961102 6.512329 12.854694 5.132512 29 C 5.561714 5.071182 7.179929 13.913673 5.583681 30 C 5.291025 4.729128 6.659035 13.743793 5.410213 31 C 4.375666 4.264049 5.336794 12.506174 4.771137 32 H 2.094341 2.144582 6.878294 10.883360 1.077380 33 H 3.224491 2.146679 6.089705 12.471023 3.140215 34 H 3.489376 5.407938 1.967711 8.146243 4.735041 35 H 5.065450 5.869302 3.314983 10.914990 6.008305 36 H 7.344557 8.953431 3.340411 7.705257 8.576563 37 H 7.610691 9.502800 4.075151 5.620154 8.844048 38 H 8.829028 10.891529 5.825492 3.482319 10.005547 39 H 7.090396 9.349019 4.862102 3.484375 8.221640 40 H 5.507866 7.693147 2.492083 5.632723 6.770215 41 H 3.959274 4.911736 4.922412 10.755426 4.542902 42 H 6.473388 5.757261 8.248441 14.921774 6.350100 43 H 6.046223 5.200221 7.413643 14.632960 6.069640 44 H 3.282812 3.900794 3.764361 10.636298 4.106707 45 H 2.614779 4.194881 2.694338 8.932803 3.811814 46 H 5.622780 7.071652 2.925247 9.532086 6.709867 47 H 6.653371 7.842077 3.442718 10.484604 7.719395 48 H 5.883871 6.795910 4.133246 11.228446 6.764147 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437213 1.547804 0.000000 14 C 4.696275 2.529091 1.560366 0.000000 15 C 5.865810 3.896835 2.549847 1.529051 0.000000 16 C 5.366093 2.891950 2.504108 1.499575 2.477745 17 C 7.055160 4.644145 4.772851 3.903954 4.683440 18 C 6.702960 4.263325 4.239468 3.656739 4.326439 19 C 10.730702 8.837621 8.883707 8.882138 9.192039 20 C 7.543897 5.242755 5.251221 4.913001 5.438439 21 C 8.528476 6.307847 6.508921 6.130995 6.725997 22 C 9.482946 7.379769 7.568376 7.321353 7.829945 23 C 9.563790 7.549670 7.587101 7.508784 7.869204 24 C 8.700014 6.689594 6.544520 6.558749 6.808093 25 C 7.654299 5.489381 5.290295 5.200561 5.507902 26 C 3.286693 2.527580 1.516864 2.516092 3.004560 27 C 4.015951 3.635034 2.525563 3.555352 3.568934 28 C 4.597020 4.770495 3.793368 4.696418 4.573077 29 C 4.611663 5.105912 4.334036 5.072247 5.081580 30 C 3.982523 4.384336 3.832071 4.406299 4.702611 31 C 3.267447 3.082451 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120718 6.636837 7.565508 33 H 1.077258 2.824838 3.698127 4.708385 5.895266 34 H 4.697016 2.633765 1.919647 2.483458 3.013876 35 H 4.636691 2.754300 2.157624 1.089690 2.154098 36 H 7.920487 5.584604 5.822680 4.937015 5.689060 37 H 8.702513 6.485014 6.814049 6.306311 7.010534 38 H 10.308103 8.251586 8.534824 8.253750 8.806349 39 H 9.005035 7.135462 6.874212 7.026175 7.143440 40 H 7.113615 4.984545 4.556716 4.566847 4.735485 41 H 4.521904 3.892939 2.721754 3.781077 3.655997 42 H 5.435043 6.152906 5.413376 6.115616 6.037962 43 H 4.440114 5.042626 4.676277 5.094726 5.453753 44 H 2.641373 1.086391 2.182793 2.664380 4.134890 45 H 3.273562 1.087388 2.157177 2.845424 4.211859 46 H 6.180249 4.173880 2.771182 2.157545 1.088315 47 H 6.752935 4.686625 3.498717 2.163836 1.088398 48 H 5.817117 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714053 3.015635 2.496411 3.708590 1.398779 22 C 5.964571 4.392816 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937979 3.753350 2.446846 2.417524 25 C 4.140314 3.760865 2.478966 3.709557 1.398160 26 C 3.835227 6.192127 5.723861 10.261829 6.736605 27 C 4.828745 7.189097 6.532476 10.539381 7.366115 28 C 6.072041 8.467765 7.876911 11.882609 8.742269 29 C 6.522585 8.911166 8.508716 12.903270 9.519753 30 C 5.828406 8.133707 7.910526 12.685549 9.047989 31 C 4.499301 6.780700 6.560072 11.429123 7.715332 32 H 7.056283 8.494504 7.725630 10.095577 8.029965 33 H 5.475625 7.186636 7.019939 11.443311 8.012807 34 H 2.475530 4.219774 3.209171 7.091236 3.807384 35 H 2.117476 4.259314 4.326531 9.774637 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719389 2.721822 4.570812 2.155594 38 H 6.851587 5.051155 4.634887 2.667019 3.396711 39 H 6.157445 5.875625 4.619385 2.667692 3.397125 40 H 3.755723 4.031662 2.676576 4.580872 2.144142 41 H 4.849162 7.104824 6.271755 9.807054 6.924385 42 H 7.579832 9.970930 9.580760 13.925780 10.588270 43 H 6.473448 8.682424 8.600893 13.557678 9.809164 44 H 3.045361 4.662985 4.600182 9.537682 5.744837 45 H 2.630122 3.928241 3.453826 7.855854 4.313801 46 H 2.745225 4.783688 4.141555 8.473364 5.015235 47 H 2.699287 4.527007 4.395815 9.380739 5.560392 48 H 3.427759 5.713919 5.375400 10.150869 6.475458 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015880 9.054913 9.002525 7.889278 6.678354 27 C 8.708353 9.621406 9.373717 8.144677 7.051942 28 C 10.085300 11.002957 10.737483 9.490127 8.418090 29 C 10.820790 11.835269 11.697762 10.510042 9.360667 30 C 10.278918 11.387227 11.410097 10.320383 9.088980 31 C 8.922700 10.050320 10.128460 9.088313 7.828911 32 H 8.952198 9.515745 9.234410 8.341190 7.701060 33 H 8.978929 10.029574 10.217145 9.383608 8.255798 34 H 5.152268 6.030233 5.847309 4.707372 3.523089 35 H 6.801949 8.063853 8.378088 7.511905 6.140010 36 H 2.910541 4.235530 5.267108 5.288054 4.293300 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289033 9.090340 8.710376 7.424910 6.429672 42 H 11.895424 12.901266 12.738036 11.530909 10.401179 43 H 10.988961 12.147511 12.255274 11.215598 9.954343 44 H 6.706755 7.877211 8.208350 7.448694 6.200797 45 H 5.307374 6.353996 6.568898 5.799385 4.633456 46 H 6.364359 7.339653 7.212899 6.060883 4.841208 47 H 6.750106 7.894858 8.043423 7.082300 5.781816 48 H 7.781496 8.868921 8.852972 7.736355 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146349 5.145812 5.725054 6.274639 6.269688 33 H 3.384839 4.294073 4.722414 4.435518 3.549197 34 H 3.181955 3.591302 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235097 8.257745 9.529639 9.937891 9.111978 37 H 8.324838 9.154280 10.513493 11.134177 10.470007 38 H 10.034900 10.648225 12.030653 12.830835 12.334620 39 H 8.106721 8.179944 9.477239 10.591409 10.541754 40 H 5.850888 6.104220 7.452402 8.450278 8.274833 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195365 5.173841 5.234494 4.261355 45 H 3.443953 4.433381 5.669104 6.124918 5.452024 46 H 3.360026 3.612578 4.717621 5.485749 5.324489 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728721 0.000000 33 H 2.925706 4.152312 0.000000 34 H 4.416534 5.378307 5.239266 0.000000 35 H 2.802890 7.007235 4.400768 3.492132 0.000000 36 H 7.762253 9.341183 8.022051 5.255952 5.199291 37 H 9.095790 9.397659 9.049959 5.699023 6.827652 38 H 10.983220 10.334280 10.833380 7.059777 8.936285 39 H 9.382281 8.349264 9.756949 4.968013 8.038921 40 H 7.071504 7.170698 7.728525 2.697859 5.585441 41 H 3.358203 5.068154 4.992430 3.153527 4.414105 42 H 3.376697 6.959473 5.209154 6.904070 5.946091 43 H 2.129267 6.949343 3.779335 6.532674 4.528910 44 H 2.970168 5.152673 2.544659 3.532856 2.452072 45 H 4.131225 4.678891 3.707844 2.392758 3.254888 46 H 4.353082 7.437940 6.386799 2.556859 3.053972 47 H 4.501037 8.581258 6.690946 3.842506 2.509436 48 H 3.199725 7.599707 5.770392 3.655821 2.478269 36 37 38 39 40 36 H 0.000000 37 H 2.265522 0.000000 38 H 4.687318 2.449922 0.000000 39 H 6.302862 4.943189 4.290755 0.000000 40 H 4.767175 4.285360 4.942160 2.466541 0.000000 41 H 8.178075 8.845894 10.140882 7.356127 5.430040 42 H 10.993071 12.212235 13.901591 11.573615 9.471828 43 H 9.607854 11.095346 13.061158 11.490805 9.186474 44 H 5.523340 6.715924 8.683771 7.987698 5.781718 45 H 4.825244 5.497343 7.203570 6.322969 4.276835 46 H 5.801266 6.804489 8.360304 6.285725 3.968425 47 H 5.430109 6.938913 8.819481 7.495938 5.128521 48 H 6.718459 8.073490 9.858030 7.989885 5.623924 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243965 4.713563 0.000000 45 H 4.477670 7.181808 6.118637 1.767397 0.000000 46 H 3.373228 6.437559 6.188003 4.651097 4.329902 47 H 4.721967 6.817004 6.074850 4.767971 4.905321 48 H 3.316998 5.104606 4.705761 4.427635 4.775937 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703998 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769293808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370821772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000019 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 5.14D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2981 2432. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 0.000004698 0.000001695 2 9 0.000002565 0.000003765 0.000001738 3 9 -0.000002047 -0.000001717 -0.000000952 4 8 -0.000000874 -0.000001047 -0.000000504 5 7 0.000004056 -0.000001055 0.000000310 6 7 0.000003831 -0.000003126 -0.000000548 7 7 0.000006329 -0.000002538 0.000000122 8 7 -0.000001252 0.000001052 0.000000052 9 7 -0.000003394 -0.000006633 -0.000002936 10 6 0.000005292 -0.000003917 -0.000000573 11 6 0.000005472 -0.000000760 0.000000617 12 6 0.000002712 0.000000525 0.000000597 13 6 0.000000251 0.000000677 0.000000261 14 6 -0.000000913 0.000002764 0.000000869 15 6 -0.000003346 0.000002987 0.000000542 16 6 -0.000000826 0.000002650 0.000000790 17 6 -0.000000440 0.000003277 0.000001105 18 6 -0.000001043 0.000001290 0.000000342 19 6 -0.000002942 -0.000005348 -0.000002324 20 6 -0.000001509 -0.000000410 -0.000000330 21 6 -0.000000963 -0.000000299 -0.000000229 22 6 -0.000001432 -0.000001898 -0.000000917 23 6 -0.000002456 -0.000003656 -0.000001719 24 6 -0.000003065 -0.000003758 -0.000001819 25 6 -0.000002543 -0.000002157 -0.000001198 26 6 0.000000282 0.000000870 0.000000336 27 6 -0.000000932 -0.000000517 -0.000000302 28 6 -0.000000882 -0.000000390 -0.000000237 29 6 0.000000177 0.000001206 0.000000424 30 6 0.000001320 0.000002604 0.000001158 31 6 0.000001349 0.000002397 0.000001093 32 1 0.000005581 -0.000005626 -0.000001118 33 1 0.000005820 0.000000841 0.000001224 34 1 -0.000001105 -0.000001005 -0.000000535 35 1 -0.000000025 0.000004075 0.000001455 36 1 -0.000000051 0.000003885 0.000001387 37 1 -0.000000073 0.000001019 0.000000347 38 1 -0.000000954 -0.000001826 -0.000000785 39 1 -0.000003902 -0.000005100 -0.000002444 40 1 -0.000003056 -0.000002214 -0.000001292 41 1 -0.000001802 -0.000001723 -0.000000909 42 1 0.000000141 0.000001269 0.000000451 43 1 0.000002267 0.000003800 0.000001715 44 1 0.000003428 0.000002001 0.000001259 45 1 0.000002603 0.000000016 0.000000429 46 1 -0.000004175 0.000001575 -0.000000102 47 1 -0.000004131 0.000004356 0.000000890 48 1 -0.000003440 0.000003120 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000018 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -4.73D-11 DEPred=-4.31D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.90947671D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 0.00000 0.00000 3.27214 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 -0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 -0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 -0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 -0.00000 2.45919 R14 2.60086 0.00000 0.00000 0.00000 0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 -0.00000 0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 0.00000 0.00000 0.00000 0.00000 2.92493 R19 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R20 2.05487 0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94866 -0.00000 0.00000 -0.00000 -0.00000 2.94866 R22 2.86646 -0.00000 0.00000 -0.00000 -0.00000 2.86646 R23 2.88949 -0.00000 0.00000 0.00000 0.00000 2.88949 R24 2.83379 -0.00000 0.00000 0.00000 0.00000 2.83379 R25 2.05922 -0.00000 0.00000 0.00000 0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05678 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58390 0.00000 0.00000 0.00000 0.00000 2.58391 R30 2.03353 0.00000 0.00000 -0.00000 -0.00000 2.03353 R31 2.77051 0.00000 0.00000 0.00000 0.00000 2.77051 R32 2.69696 0.00000 0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 0.00000 0.00000 0.00000 2.64331 R34 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 -0.00000 0.00000 -0.00000 -0.00000 2.60990 R36 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 -0.00000 -0.00000 2.64068 R40 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R43 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R44 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 R45 2.61247 0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R51 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12679 -0.00000 0.00000 -0.00000 -0.00000 2.12679 A5 2.23801 0.00000 0.00000 0.00000 0.00000 2.23801 A6 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A7 1.78518 -0.00000 0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 -0.00000 0.00000 0.00000 0.00000 1.95832 A9 2.01188 -0.00000 0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A14 2.21692 -0.00000 0.00000 -0.00000 -0.00000 2.21692 A15 1.97177 -0.00000 0.00000 0.00000 0.00000 1.97177 A16 1.87869 0.00000 0.00000 -0.00000 -0.00000 1.87868 A17 1.88497 0.00000 0.00000 0.00000 0.00000 1.88497 A18 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A21 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A23 1.86694 0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 A25 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A26 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A27 1.94157 -0.00000 0.00000 0.00000 0.00000 1.94157 A28 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A29 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 -0.00000 1.91616 A31 1.91188 0.00000 0.00000 -0.00000 -0.00000 1.91188 A32 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A33 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89878 -0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 -0.00000 0.00000 -0.00000 -0.00000 1.89686 A38 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A39 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 -0.00000 2.15021 A41 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A42 1.92938 -0.00000 0.00000 0.00000 0.00000 1.92938 A43 2.10568 0.00000 0.00000 -0.00000 -0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 -0.00000 -0.00000 1.98935 A46 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A47 2.20830 0.00000 0.00000 -0.00000 -0.00000 2.20830 A48 2.11573 -0.00000 0.00000 -0.00000 -0.00000 2.11573 A49 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A50 2.07554 0.00000 0.00000 -0.00000 -0.00000 2.07554 A51 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A52 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A53 2.07628 0.00000 0.00000 -0.00000 -0.00000 2.07628 A54 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A55 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A56 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A59 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A61 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A62 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A63 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A64 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A65 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A66 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A67 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A68 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A69 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A70 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A71 2.10354 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A72 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06873 A73 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A74 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A75 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 A76 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A77 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 A78 2.07774 -0.00000 0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A80 2.08350 0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A82 2.05745 -0.00000 0.00000 0.00000 0.00000 2.05745 A83 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A85 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D2 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 -3.12019 -0.00000 0.00000 -0.00000 -0.00000 -3.12019 D5 1.23637 0.00000 0.00000 -0.00001 -0.00001 1.23636 D6 -0.85902 -0.00000 0.00000 -0.00001 -0.00001 -0.85903 D7 -2.94172 0.00000 0.00000 -0.00001 -0.00001 -2.94173 D8 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D9 3.07627 0.00000 0.00000 -0.00000 -0.00000 3.07627 D10 -0.00822 -0.00000 0.00000 0.00000 0.00000 -0.00822 D11 -3.13763 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-0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 0.00000 0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 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 0.000016 0.000004 NO Predicted change in Energy=-2.488894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902083 8.102021 6.705058 2 9 0 -1.702556 11.028485 3.033290 3 9 0 2.318813 9.176358 -0.076752 4 8 0 1.178280 8.316382 4.488220 5 7 0 1.080228 11.285381 4.982135 6 7 0 2.363807 11.070244 5.335474 7 7 0 2.163375 13.021377 4.213839 8 7 0 -0.479516 7.325995 6.511641 9 7 0 3.574668 4.013519 12.030625 10 6 0 2.969217 12.138452 4.854005 11 6 0 0.981886 12.445082 4.312223 12 6 0 0.046758 10.313265 5.239725 13 6 0 0.063704 9.133607 4.237818 14 6 0 -1.257059 8.317694 4.394703 15 6 0 -1.259708 7.087769 3.486256 16 6 0 -1.426517 7.894088 5.823187 17 6 0 -2.170235 7.374734 8.071358 18 6 0 -0.876685 7.028112 7.795297 19 6 0 2.819466 4.524397 11.314621 20 6 0 0.069473 6.386037 8.712875 21 6 0 -0.207166 6.275926 10.079597 22 6 0 0.688094 5.664663 10.935348 23 6 0 1.889303 5.153253 10.433625 24 6 0 2.179077 5.260940 9.070860 25 6 0 1.273979 5.871930 8.223271 26 6 0 0.190968 9.630618 2.810351 27 6 0 1.220305 9.175147 1.993043 28 6 0 1.315254 9.632005 0.691712 29 6 0 0.419265 10.535686 0.152280 30 6 0 -0.609690 11.000323 0.959605 31 6 0 -0.701802 10.541727 2.258288 32 1 0 4.029126 12.288330 4.975970 33 1 0 0.044331 12.819372 3.936215 34 1 0 0.998553 7.859055 5.327137 35 1 0 -2.084890 8.972565 4.124030 36 1 0 -2.727234 7.231614 8.980891 37 1 0 -1.123504 6.681916 10.483706 38 1 0 0.467910 5.586077 11.989910 39 1 0 3.106902 4.864961 8.684415 40 1 0 1.491756 5.950187 7.168695 41 1 0 1.938762 8.470448 2.379774 42 1 0 0.529062 10.867696 -0.869140 43 1 0 -1.335767 11.712403 0.596546 44 1 0 -0.907762 10.831027 5.207150 45 1 0 0.197790 9.919840 6.242131 46 1 0 -0.407943 6.452241 3.720842 47 1 0 -2.174148 6.514494 3.626847 48 1 0 -1.195205 7.385570 2.441259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846126 0.000000 3 F 8.625828 5.410559 0.000000 4 O 4.648623 4.215631 4.783235 0.000000 5 N 5.381547 3.407034 5.619111 3.011399 0.000000 6 N 6.198041 4.673019 5.734198 3.115618 1.348595 7 N 7.487663 4.506743 5.763463 4.814839 2.185673 8 N 2.551168 5.225245 7.393335 2.797032 4.522049 9 N 9.328763 12.570238 13.221976 9.008062 10.429929 10 C 7.361477 5.135415 5.788730 4.236682 2.076638 11 C 6.298655 3.293728 5.633386 4.137114 1.342893 12 C 3.966417 2.905166 5.892344 2.415088 1.442020 13 C 3.993412 2.856768 4.868558 1.404578 2.493483 14 C 2.844356 3.065991 5.789479 2.437134 3.822977 15 C 3.753237 3.991308 5.464709 2.908127 5.033180 16 C 1.731539 4.205254 7.104997 2.957269 4.300234 17 C 1.712111 6.241053 9.475711 4.993810 5.949955 18 C 2.538531 6.273895 8.763294 4.101132 5.465137 19 C 8.172123 11.460030 12.314818 7.979498 9.425297 20 C 3.975686 7.546529 9.492257 4.775290 6.240482 21 C 4.688786 8.629800 10.860225 6.111172 7.261965 22 C 6.060152 9.845218 11.672942 6.988373 8.196767 23 C 6.749432 10.108648 11.262232 6.771912 8.244777 24 C 6.283864 9.207817 9.951323 5.598027 7.363357 25 C 4.971697 7.898463 8.994515 4.464875 6.312523 26 C 5.203106 2.364142 3.615168 2.348882 2.871528 27 C 6.352068 3.613875 2.343239 2.639157 3.661610 28 C 7.502474 4.066980 1.343608 4.020335 4.603979 29 C 7.739055 3.611814 2.347022 4.929684 4.932182 30 C 6.831212 2.344210 3.602362 4.780324 4.372394 31 C 5.528759 1.356124 4.054720 3.668715 3.338862 32 H 8.279891 6.181699 6.175722 4.913410 3.114795 33 H 6.212990 2.659729 5.877816 4.676267 2.126067 34 H 4.143991 4.754262 5.716676 0.972230 3.444620 35 H 2.843828 2.358537 6.089392 3.348357 4.012909 36 H 2.442867 7.130228 10.549195 6.050939 6.849806 37 H 4.411148 8.645037 11.383982 6.626881 7.504372 38 H 6.753998 10.702886 12.724790 8.014646 9.053502 39 H 7.106639 9.646509 9.796289 5.765410 7.683494 40 H 4.914384 7.286585 7.974252 3.589163 5.780544 41 H 6.502123 4.497759 2.584041 2.246688 3.928512 42 H 8.763001 4.498326 2.586835 5.969254 5.892000 43 H 7.266507 2.557343 4.498979 5.744433 5.025214 44 H 3.697096 2.323005 6.408458 3.345426 2.051627 45 H 3.623256 3.890639 6.706697 2.570729 2.056937 46 H 4.224696 4.805285 5.410890 2.565150 5.211982 47 H 3.539141 4.577207 6.402254 3.902248 5.932043 48 H 4.648303 3.725418 4.679276 3.269540 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846365 6.685966 0.000000 9 N 9.802480 12.009805 7.607108 0.000000 10 C 1.318864 1.356005 6.148272 10.857485 0.000000 11 C 2.201574 1.318223 5.760051 11.721242 2.082555 12 C 2.439447 3.586974 3.289151 9.912078 3.467110 13 C 3.200920 4.418591 2.955135 9.963434 4.225019 14 C 4.644594 5.818652 2.463629 10.008937 5.715816 15 C 5.692941 6.888728 3.133433 10.287295 6.727848 16 C 4.969144 6.462694 1.301349 8.865831 6.186794 17 C 6.457507 8.095999 2.300788 7.744513 7.710923 18 C 5.735011 7.614987 1.376318 6.843999 7.039726 19 C 8.877271 11.092801 6.465358 1.159305 9.986782 20 C 6.213904 8.285740 2.455675 5.377983 7.509306 21 C 7.218178 9.248118 3.729227 4.819467 8.471448 22 C 7.961590 10.073548 4.867497 3.501174 9.170398 23 C 7.824774 10.033356 5.070905 2.586476 9.005076 24 C 6.909070 9.155069 4.228731 3.501991 8.105946 25 C 6.045624 8.245069 2.849338 4.821079 7.314033 26 C 3.629050 4.166223 4.411392 11.314357 4.264320 27 C 4.008845 4.540353 5.169766 11.529896 4.474928 28 C 4.973180 4.961102 6.512330 12.854699 5.132499 29 C 5.561699 5.071177 7.179930 13.913674 5.583666 30 C 5.291012 4.729121 6.659034 13.743790 5.410200 31 C 4.375656 4.264045 5.336793 12.506170 4.771127 32 H 2.094341 2.144582 6.878292 10.883345 1.077380 33 H 3.224491 2.146679 6.089698 12.470999 3.140215 34 H 3.489373 5.407939 1.967712 8.146243 4.735040 35 H 5.065448 5.869301 3.314982 10.914990 6.008303 36 H 7.344579 8.953446 3.340411 7.705257 8.576585 37 H 7.610720 9.502819 4.075152 5.620154 8.844076 38 H 8.829045 10.891537 5.825493 3.482318 10.005563 39 H 7.090356 9.348980 4.862102 3.484376 8.221598 40 H 5.507827 7.693112 2.492084 5.632723 6.770178 41 H 3.959263 4.911741 4.922414 10.755432 4.542896 42 H 6.473373 5.757256 8.248442 14.921776 6.350084 43 H 6.046210 5.200213 7.413642 14.632954 6.069626 44 H 3.282813 3.900793 3.764351 10.636278 4.106706 45 H 2.614782 4.194881 2.694329 8.932782 3.811816 46 H 5.622775 7.071653 2.925257 9.532107 6.709864 47 H 6.653368 7.842078 3.442724 10.484620 7.719393 48 H 5.883866 6.795912 4.133252 11.228462 6.764144 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437217 1.547804 0.000000 14 C 4.696276 2.529091 1.560366 0.000000 15 C 5.865813 3.896835 2.549846 1.529051 0.000000 16 C 5.366094 2.891952 2.504109 1.499575 2.477744 17 C 7.055168 4.644154 4.772856 3.903954 4.683435 18 C 6.702959 4.263324 4.239469 3.656740 4.326441 19 C 10.730682 8.837606 8.883703 8.882141 9.192052 20 C 7.543889 5.242748 5.251220 4.913003 5.438445 21 C 8.528478 6.307848 6.508924 6.130996 6.726000 22 C 9.482942 7.379766 7.568378 7.321355 7.829951 23 C 9.563773 7.549656 7.587098 7.508786 7.869216 24 C 8.699988 6.689572 6.544513 6.558751 6.808109 25 C 7.654276 5.489361 5.290288 5.200563 5.507917 26 C 3.286698 2.527580 1.516864 2.516092 3.004561 27 C 4.015958 3.635034 2.525562 3.555352 3.568935 28 C 4.597025 4.770494 3.793368 4.696418 4.573078 29 C 4.611666 5.105911 4.334036 5.072248 5.081582 30 C 3.982523 4.384335 3.832071 4.406300 4.702613 31 C 3.267448 3.082451 2.547026 3.133513 3.707963 32 H 3.122628 4.453056 5.120715 6.636835 7.565504 33 H 1.077258 2.824839 3.698134 4.708389 5.895273 34 H 4.697017 2.633762 1.919646 2.483459 3.013879 35 H 4.636691 2.754301 2.157624 1.089690 2.154098 36 H 7.920498 5.584616 5.822685 4.937014 5.689054 37 H 8.702526 6.485025 6.814057 6.306312 7.010533 38 H 10.308104 8.251587 8.534828 8.253752 8.806354 39 H 9.004999 7.135433 6.874200 7.026177 7.143460 40 H 7.113583 4.984516 4.556703 4.566849 4.735505 41 H 4.521912 3.892938 2.721754 3.781076 3.655997 42 H 5.435046 6.152905 5.413376 6.115617 6.037965 43 H 4.440111 5.042625 4.676277 5.094726 5.453755 44 H 2.641370 1.086391 2.182793 2.664380 4.134890 45 H 3.273561 1.087388 2.157177 2.845426 4.211861 46 H 6.180251 4.173879 2.771181 2.157545 1.088315 47 H 6.752938 4.686626 3.498717 2.163836 1.088398 48 H 5.817121 4.236188 2.805016 2.165324 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716154 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714053 3.015634 2.496411 3.708590 1.398779 22 C 5.964571 4.392815 3.763967 2.446794 2.417118 23 C 6.305790 5.195684 4.257530 1.427171 2.791508 24 C 5.520974 4.937980 3.753350 2.446846 2.417524 25 C 4.140315 3.760866 2.478966 3.709557 1.398160 26 C 3.835227 6.192131 5.723862 10.261827 6.736605 27 C 4.828745 7.189100 6.532479 10.539384 7.366118 28 C 6.072042 8.467767 7.876914 11.882613 8.742272 29 C 6.522586 8.911168 8.508717 12.903271 9.519754 30 C 5.828407 8.133709 7.910527 12.685546 9.047988 31 C 4.499301 6.780703 6.560072 11.429119 7.715330 32 H 7.056287 8.494524 7.725638 10.095565 8.029968 33 H 5.475626 7.186640 7.019934 11.443289 8.012797 34 H 2.475532 4.219779 3.209174 7.091236 3.807387 35 H 2.117476 4.259313 4.326530 9.774636 5.691126 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825103 2.719387 2.721822 4.570812 2.155594 38 H 6.851587 5.051154 4.634887 2.667019 3.396711 39 H 6.157446 5.875626 4.619386 2.667693 3.397125 40 H 3.755724 4.031664 2.676577 4.580872 2.144142 41 H 4.849163 7.104827 6.271759 9.807061 6.924389 42 H 7.579833 9.970932 9.580762 13.925782 10.588271 43 H 6.473449 8.682426 8.600893 13.557674 9.809162 44 H 3.045360 4.662991 4.600178 9.537663 5.744827 45 H 2.630126 3.928254 3.453826 7.855835 4.313792 46 H 2.745226 4.783686 4.141561 8.473383 5.015247 47 H 2.699285 4.526998 4.395815 9.380754 5.560397 48 H 3.427759 5.713915 5.375403 10.150884 6.475465 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421226 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015884 9.054916 9.002524 7.889273 6.678349 27 C 8.708359 9.621412 9.373720 8.144677 7.051941 28 C 10.085306 11.002963 10.737487 9.490127 8.418090 29 C 10.820794 11.835273 11.697763 10.510041 9.360665 30 C 10.278920 11.387228 11.410094 10.320378 9.088975 31 C 8.922702 10.050320 10.128456 9.088306 7.828904 32 H 8.952216 9.515758 9.234402 8.341164 7.701038 33 H 8.978924 10.029564 10.217125 9.383582 8.255776 34 H 5.152275 6.030238 5.847309 4.707367 3.523084 35 H 6.801948 8.063853 8.378088 7.511904 6.140010 36 H 2.910539 4.235528 5.267108 5.288055 4.293301 37 H 1.080652 2.126187 3.378806 3.862945 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862515 39 H 3.862694 3.399538 2.150673 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136750 1.079667 41 H 8.289041 9.090349 8.710381 7.424912 6.429672 42 H 11.895428 12.901270 12.738038 11.530909 10.401178 43 H 10.988962 12.147510 12.255270 11.215592 9.954337 44 H 6.706752 7.877203 8.208333 7.448671 6.200776 45 H 5.307376 6.353992 6.568880 5.799358 4.633430 46 H 6.364367 7.339664 7.212917 6.060905 4.841229 47 H 6.750106 7.894861 8.043435 7.082319 5.781833 48 H 7.781500 8.868928 8.852986 7.736372 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146339 5.145799 5.725036 6.274619 6.269671 33 H 3.384852 4.294089 4.722430 4.435533 3.549209 34 H 3.181955 3.591303 4.973008 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037524 36 H 7.235101 8.257748 9.529642 9.937893 9.111981 37 H 8.324845 9.154289 10.513501 11.134184 10.470012 38 H 10.034904 10.648233 12.030660 12.830841 12.334622 39 H 8.106713 8.179940 9.477237 10.591405 10.541747 40 H 5.850879 6.104214 7.452398 8.450273 8.274826 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897039 4.195366 5.173841 5.234495 4.261355 45 H 3.443953 4.433380 5.669103 6.124917 5.452023 46 H 3.360025 3.612575 4.717620 5.485748 5.324489 47 H 3.996331 4.612017 5.523569 5.913408 5.448336 48 H 2.664197 3.039436 3.796023 4.215349 3.950261 31 32 33 34 35 31 C 0.000000 32 H 5.728709 0.000000 33 H 2.925717 4.152312 0.000000 34 H 4.416534 5.378305 5.239269 0.000000 35 H 2.802891 7.007232 4.400770 3.492133 0.000000 36 H 7.762257 9.341209 8.022055 5.255958 5.199291 37 H 9.095795 9.397693 9.049964 5.699034 6.827651 38 H 10.983222 10.334303 10.833373 7.059784 8.936284 39 H 9.382272 8.349220 9.756916 4.968003 8.038921 40 H 7.071495 7.170659 7.728497 2.697844 5.585442 41 H 3.358203 5.068144 4.992445 3.153528 4.414105 42 H 3.376697 6.959451 5.209168 6.904070 5.946092 43 H 2.129267 6.949326 3.779343 6.532674 4.528911 44 H 2.970169 5.152674 2.544656 3.532853 2.452073 45 H 4.131225 4.678894 3.707841 2.392754 3.254891 46 H 4.353081 7.437935 6.386806 2.556862 3.053972 47 H 4.501040 8.581255 6.690952 3.842508 2.509437 48 H 3.199727 7.599702 5.770403 3.655825 2.478268 36 37 38 39 40 36 H 0.000000 37 H 2.265517 0.000000 38 H 4.687316 2.449921 0.000000 39 H 6.302864 4.943189 4.290755 0.000000 40 H 4.767178 4.285360 4.942160 2.466540 0.000000 41 H 8.178079 8.845905 10.140893 7.356126 5.430036 42 H 10.993074 12.212241 13.901597 11.573612 9.471825 43 H 9.607856 11.095350 13.061159 11.490796 9.186466 44 H 5.523348 6.715930 8.683767 7.987669 5.781691 45 H 4.825260 5.497356 7.203570 6.322934 4.276799 46 H 5.801263 6.804492 8.360313 6.285751 3.968452 47 H 5.430098 6.938905 8.819482 7.495963 5.128546 48 H 6.718453 8.073490 9.858036 7.989906 5.623944 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655006 6.243966 4.713564 0.000000 45 H 4.477669 7.181807 6.118636 1.767398 0.000000 46 H 3.373225 6.437558 6.188003 4.651097 4.329903 47 H 4.721967 6.817008 6.074855 4.767971 4.905322 48 H 3.317000 5.104609 4.705763 4.427635 4.775939 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703999 0.0657264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769834064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4371362036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000009 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2749 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000004733 0.000001683 2 9 0.000002579 0.000003738 0.000001722 3 9 -0.000002072 -0.000001703 -0.000000920 4 8 -0.000000891 -0.000001014 -0.000000476 5 7 0.000003905 -0.000001079 0.000000291 6 7 0.000003882 -0.000003173 -0.000000468 7 7 0.000006167 -0.000002591 0.000000094 8 7 -0.000001216 0.000000919 0.000000190 9 7 -0.000003344 -0.000006678 -0.000002928 10 6 0.000005355 -0.000003854 -0.000000578 11 6 0.000005559 -0.000000685 0.000000571 12 6 0.000002681 0.000000585 0.000000607 13 6 0.000000338 0.000000692 0.000000291 14 6 -0.000000910 0.000002766 0.000000859 15 6 -0.000003334 0.000002948 0.000000455 16 6 -0.000000926 0.000002720 0.000000788 17 6 -0.000000240 0.000003268 0.000001137 18 6 -0.000001054 0.000001287 0.000000342 19 6 -0.000002912 -0.000005379 -0.000002230 20 6 -0.000001539 -0.000000367 -0.000000407 21 6 -0.000000908 -0.000000279 -0.000000299 22 6 -0.000001529 -0.000001832 -0.000000840 23 6 -0.000002515 -0.000003630 -0.000001733 24 6 -0.000003069 -0.000003754 -0.000001980 25 6 -0.000002646 -0.000002121 -0.000001188 26 6 0.000000131 0.000000938 0.000000279 27 6 -0.000000976 -0.000000478 -0.000000245 28 6 -0.000000810 -0.000000363 -0.000000391 29 6 0.000000100 0.000001205 0.000000475 30 6 0.000001318 0.000002560 0.000001240 31 6 0.000001485 0.000002338 0.000001049 32 1 0.000005586 -0.000005636 -0.000001087 33 1 0.000005880 0.000000777 0.000001202 34 1 -0.000001113 -0.000001005 -0.000000530 35 1 -0.000000017 0.000004068 0.000001456 36 1 -0.000000064 0.000003892 0.000001372 37 1 -0.000000061 0.000001033 0.000000359 38 1 -0.000000927 -0.000001819 -0.000000792 39 1 -0.000003882 -0.000005151 -0.000002443 40 1 -0.000003061 -0.000002247 -0.000001266 41 1 -0.000001773 -0.000001746 -0.000000897 42 1 0.000000147 0.000001258 0.000000456 43 1 0.000002269 0.000003792 0.000001699 44 1 0.000003467 0.000001955 0.000001289 45 1 0.000002616 0.000000035 0.000000410 46 1 -0.000004187 0.000001580 -0.000000083 47 1 -0.000004132 0.000004377 0.000000883 48 1 -0.000003436 0.000003124 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006678 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000050 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -3.05D-11 DEPred=-2.49D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.26910254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71665756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 -0.00000 0.00000 -0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 -0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 0.00000 -0.00000 -0.00000 2.53905 R5 2.65427 -0.00000 0.00000 -0.00000 -0.00000 2.65427 R6 1.83725 0.00000 0.00000 0.00000 0.00000 1.83725 R7 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R8 2.53770 -0.00000 0.00000 0.00000 0.00000 2.53770 R9 2.72502 -0.00000 0.00000 -0.00000 -0.00000 2.72502 R10 2.49229 0.00000 0.00000 0.00000 0.00000 2.49229 R11 2.56248 0.00000 0.00000 0.00000 0.00000 2.56248 R12 2.49108 -0.00000 0.00000 -0.00000 -0.00000 2.49108 R13 2.45919 0.00000 0.00000 0.00000 0.00000 2.45920 R14 2.60086 -0.00000 0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 0.00000 0.00000 0.00000 0.00000 2.19077 R16 2.03595 0.00000 0.00000 -0.00000 -0.00000 2.03595 R17 2.03572 -0.00000 0.00000 -0.00000 -0.00000 2.03572 R18 2.92493 0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 0.00000 0.00000 2.05487 R21 2.94866 -0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 0.00000 0.00000 2.86646 R23 2.88949 0.00000 0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 0.00000 -0.00000 -0.00000 2.83378 R25 2.05922 -0.00000 0.00000 -0.00000 -0.00000 2.05922 R26 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.05678 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58391 -0.00000 0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 -0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 -0.00000 0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 0.00000 -0.00000 -0.00000 2.69696 R33 2.64331 -0.00000 0.00000 -0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 0.00000 -0.00000 -0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 -0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 -0.00000 0.00000 -0.00000 -0.00000 2.62660 R45 2.61247 0.00000 0.00000 0.00000 0.00000 2.61247 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61194 0.00000 0.00000 0.00000 0.00000 2.61194 R48 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R51 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A1 1.56195 0.00000 0.00000 0.00000 0.00000 1.56195 A2 1.85545 -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 0.000355 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.217692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902050 8.102102 6.705090 2 9 0 -1.702581 11.028453 3.033251 3 9 0 2.318855 9.176357 -0.076723 4 8 0 1.178293 8.316427 4.488252 5 7 0 1.080186 11.285420 4.982139 6 7 0 2.363754 11.070319 5.335541 7 7 0 2.163334 13.021411 4.213833 8 7 0 -0.479514 7.325987 6.511639 9 7 0 3.574648 4.013402 12.030569 10 6 0 2.969164 12.138523 4.854064 11 6 0 0.981852 12.445097 4.312184 12 6 0 0.046722 10.313295 5.239717 13 6 0 0.063704 9.133626 4.237825 14 6 0 -1.257048 8.317691 4.394705 15 6 0 -1.259665 7.087756 3.486274 16 6 0 -1.426509 7.894102 5.823193 17 6 0 -2.170202 7.374813 8.071389 18 6 0 -0.876670 7.028139 7.795308 19 6 0 2.819450 4.524306 11.314579 20 6 0 0.069482 6.386038 8.712874 21 6 0 -0.207116 6.275987 10.079609 22 6 0 0.688136 5.664695 10.935348 23 6 0 1.889295 5.153194 10.433597 24 6 0 2.179028 5.260823 9.070819 25 6 0 1.273939 5.871843 8.223243 26 6 0 0.190973 9.630619 2.810353 27 6 0 1.220327 9.175157 1.993061 28 6 0 1.315280 9.631995 0.691724 29 6 0 0.419277 10.535650 0.152269 30 6 0 -0.609695 11.000279 0.959577 31 6 0 -0.701809 10.541702 2.258266 32 1 0 4.029065 12.288425 4.976073 33 1 0 0.044306 12.819352 3.936118 34 1 0 0.998556 7.859088 5.327161 35 1 0 -2.084887 8.972545 4.124016 36 1 0 -2.727189 7.231723 8.980933 37 1 0 -1.123415 6.682048 10.483738 38 1 0 0.467985 5.586154 11.989919 39 1 0 3.106816 4.864773 8.684354 40 1 0 1.491682 5.950054 7.168657 41 1 0 1.938793 8.470477 2.379811 42 1 0 0.529077 10.867645 -0.869155 43 1 0 -1.335782 11.712339 0.596500 44 1 0 -0.907805 10.831043 5.207120 45 1 0 0.197742 9.919883 6.242131 46 1 0 -0.407901 6.452237 3.720887 47 1 0 -2.174103 6.514475 3.626850 48 1 0 -1.195140 7.385544 2.441274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846097 0.000000 3 F 8.625825 5.410559 0.000000 4 O 4.648601 4.215631 4.783237 0.000000 5 N 5.381475 3.407049 5.619122 3.011390 0.000000 6 N 6.197956 4.673046 5.734257 3.115628 1.348594 7 N 7.487594 4.506767 5.763463 4.814820 2.185673 8 N 2.551168 5.225259 7.393325 2.797032 4.522073 9 N 9.328763 12.570275 13.221938 9.008057 10.430002 10 C 7.361395 5.135447 5.788781 4.236680 2.076638 11 C 6.298594 3.293740 5.633360 4.137089 1.342893 12 C 3.966352 2.905168 5.892347 2.415085 1.442020 13 C 3.993385 2.856769 4.868558 1.404577 2.493483 14 C 2.844360 3.065989 5.789478 2.437137 3.822977 15 C 3.753279 3.991303 5.464705 2.908132 5.033180 16 C 1.731539 4.205253 7.104994 2.957265 4.300224 17 C 1.712111 6.241040 9.475701 4.993788 5.949902 18 C 2.538530 6.273900 8.763280 4.101118 5.465130 19 C 8.172122 11.460064 12.314785 7.979493 9.425364 20 C 3.975685 7.546545 9.492238 4.775279 6.240501 21 C 4.688789 8.629803 10.860191 6.111139 7.261939 22 C 6.060154 9.845230 11.672905 6.988346 8.196764 23 C 6.749431 10.108678 11.262202 6.771905 8.244832 24 C 6.283860 9.207859 9.951305 5.598045 7.363459 25 C 4.971693 7.898501 8.994504 4.464896 6.312615 26 C 5.203088 2.364142 3.615169 2.348882 2.871536 27 C 6.352058 3.613875 2.343239 2.639160 3.661617 28 C 7.502467 4.066981 1.343607 4.020337 4.603992 29 C 7.739045 3.611813 2.347022 4.929686 4.932200 30 C 6.831196 2.344210 3.602362 4.780325 4.372414 31 C 5.528738 1.356125 4.054720 3.668715 3.338878 32 H 8.279804 6.181735 6.175802 4.913415 3.114795 33 H 6.212943 2.659718 5.877745 4.676229 2.126066 34 H 4.143967 4.754265 5.716673 0.972231 3.444627 35 H 2.843830 2.358534 6.089391 3.348358 4.012910 36 H 2.442868 7.130211 10.549185 6.050914 6.849739 37 H 4.411154 8.645023 11.383942 6.626832 7.504297 38 H 6.754003 10.702891 12.724745 8.014608 9.053475 39 H 7.106634 9.646565 9.796280 5.765448 7.683640 40 H 4.914375 7.286633 7.974257 3.589220 5.780684 41 H 6.502115 4.497758 2.584042 2.246690 3.928514 42 H 8.762993 4.498326 2.586834 5.969255 5.892020 43 H 7.266490 2.557342 4.498978 5.744434 5.025236 44 H 3.697032 2.323004 6.408457 3.345425 2.051629 45 H 3.623171 3.890638 6.706703 2.570728 2.056934 46 H 4.224725 4.805288 5.410902 2.565163 5.211988 47 H 3.539213 4.577193 6.402245 3.902256 5.932042 48 H 4.648346 3.725415 4.679261 3.269533 5.180939 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846380 6.685986 0.000000 9 N 9.802538 12.009887 7.607104 0.000000 10 C 1.318864 1.356005 6.148287 10.857551 0.000000 11 C 2.201574 1.318222 5.760077 11.721329 2.082555 12 C 2.439447 3.586973 3.289182 9.912143 3.467110 13 C 3.200936 4.418585 2.955144 9.963447 4.225027 14 C 4.644602 5.818651 2.463624 10.008926 5.715823 15 C 5.692957 6.888725 3.133405 10.287236 6.727859 16 C 4.969129 6.462686 1.301350 8.865828 6.186781 17 C 6.457428 8.095946 2.300788 7.744513 7.710849 18 C 5.734982 7.614978 1.376318 6.843998 7.039700 19 C 8.877321 11.092875 6.465354 1.159306 9.986839 20 C 6.213900 8.285757 2.455674 5.377982 7.509305 21 C 7.218114 9.248087 3.729224 4.819468 8.471387 22 C 7.961551 10.073542 4.867493 3.501176 9.170362 23 C 7.824810 10.033414 5.070901 2.586476 9.005116 24 C 6.909173 9.155178 4.228729 3.501990 8.106053 25 C 6.045715 8.245163 2.849337 4.821078 7.314125 26 C 3.629089 4.166226 4.411395 11.314361 4.264350 27 C 4.008895 4.540348 5.169762 11.529879 4.474965 28 C 4.973239 4.961107 6.512325 12.854678 5.132552 29 C 5.561759 5.071197 7.179927 13.913666 5.583726 30 C 5.291064 4.729148 6.659036 13.743800 5.410255 31 C 4.375697 4.264064 5.336799 12.506186 4.771168 32 H 2.094341 2.144582 6.878302 10.883401 1.077380 33 H 3.224490 2.146679 6.089726 12.471095 3.140215 34 H 3.489389 5.407937 1.967708 8.146240 4.735048 35 H 5.065456 5.869306 3.314985 10.914991 6.008312 36 H 7.344481 8.953377 3.340411 7.705259 8.576490 37 H 7.610598 9.502734 4.075148 5.620156 8.843955 38 H 8.828972 10.891500 5.825489 3.482320 10.005492 39 H 7.090521 9.349142 4.862101 3.484373 8.221770 40 H 5.507988 7.693256 2.492082 5.632722 6.770335 41 H 3.959306 4.911726 4.922405 10.755402 4.542923 42 H 6.473435 5.757280 8.248438 14.921764 6.350149 43 H 6.046260 5.200248 7.413646 14.632973 6.069683 44 H 3.282809 3.900798 3.764389 10.636356 4.106706 45 H 2.614768 4.194880 2.694366 8.932862 3.811807 46 H 5.622798 7.071654 2.925212 9.532021 6.709881 47 H 6.653382 7.842074 3.442702 10.484560 7.719402 48 H 5.883882 6.795904 4.133224 11.228393 6.764155 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437203 1.547804 0.000000 14 C 4.696271 2.529090 1.560367 0.000000 15 C 5.865802 3.896834 2.549847 1.529051 0.000000 16 C 5.366089 2.891946 2.504106 1.499574 2.477746 17 C 7.055129 4.644114 4.772836 3.903955 4.683456 18 C 6.702961 4.263326 4.239464 3.656737 4.326432 19 C 10.730761 8.837667 8.883716 8.882131 9.191997 20 C 7.543918 5.242775 5.251222 4.912997 5.438418 21 C 8.528467 6.307840 6.508908 6.130990 6.725987 22 C 9.482954 7.379777 7.568369 7.321347 7.829925 23 C 9.563839 7.549709 7.587108 7.508777 7.869167 24 C 8.700094 6.689660 6.544542 6.558742 6.808042 25 C 7.654369 5.489443 5.290317 5.200555 5.507856 26 C 3.286681 2.527582 1.516864 2.516091 3.004559 27 C 4.015932 3.635036 2.525563 3.555352 3.568933 28 C 4.597004 4.770498 3.793369 4.696418 4.573074 29 C 4.611656 5.105915 4.334036 5.072245 5.081575 30 C 3.982523 4.384339 3.832071 4.406297 4.702605 31 C 3.267446 3.082454 2.547026 3.133511 3.707958 32 H 3.122628 4.453056 5.120729 6.636845 7.565522 33 H 1.077257 2.824836 3.698105 4.708373 5.895244 34 H 4.697014 2.633775 1.919648 2.483453 3.013865 35 H 4.636691 2.754298 2.157624 1.089690 2.154098 36 H 7.920447 5.584565 5.822662 4.937016 5.689081 37 H 8.702469 6.484977 6.814023 6.306306 7.010539 38 H 10.308093 8.251579 8.534809 8.253745 8.806337 39 H 9.005146 7.135551 6.874246 7.026168 7.143377 40 H 7.113715 4.984635 4.556756 4.566840 4.735422 41 H 4.521881 3.892940 2.721754 3.781077 3.655997 42 H 5.435038 6.152909 5.413376 6.115614 6.037957 43 H 4.440120 5.042629 4.676277 5.094723 5.453747 44 H 2.641379 1.086391 2.182793 2.664381 4.134890 45 H 3.273565 1.087388 2.157176 2.845420 4.211856 46 H 6.180244 4.173883 2.771188 2.157545 1.088315 47 H 6.752927 4.686624 3.498718 2.163835 1.088398 48 H 5.817102 4.236182 2.805009 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716152 6.598507 5.684694 0.000000 20 C 3.586432 2.530881 1.466091 4.218677 0.000000 21 C 4.714052 3.015638 2.496411 3.708590 1.398779 22 C 5.964570 4.392819 3.763967 2.446794 2.417118 23 C 6.305787 5.195684 4.257529 1.427171 2.791507 24 C 5.520972 4.937977 3.753349 2.446846 2.417524 25 C 4.140313 3.760862 2.478965 3.709557 1.398160 26 C 3.835225 6.192116 5.723857 10.261831 6.736603 27 C 4.828743 7.189088 6.532469 10.539369 7.366106 28 C 6.072039 8.467757 7.876904 11.882595 8.742260 29 C 6.522583 8.911158 8.508710 12.903265 9.519747 30 C 5.828404 8.133698 7.910524 12.685555 9.047990 31 C 4.499298 6.780690 6.560071 11.429135 7.715335 32 H 7.056272 8.494438 7.725602 10.095611 8.029954 33 H 5.475623 7.186621 7.019950 11.443378 8.012838 34 H 2.475523 4.219755 3.209158 7.091234 3.807375 35 H 2.117477 4.259317 4.326533 9.774638 5.691129 36 H 3.478770 1.076096 2.207165 6.598576 2.934009 37 H 4.825102 2.719396 2.721823 4.570813 2.155593 38 H 6.851586 5.051160 4.634888 2.667019 3.396711 39 H 6.157443 5.875622 4.619384 2.667692 3.397125 40 H 3.755719 4.031656 2.676574 4.580873 2.144141 41 H 4.849160 7.104814 6.271744 9.807033 6.924370 42 H 7.579829 9.970923 9.580754 13.925772 10.588263 43 H 6.473445 8.682416 8.600892 13.557691 9.809168 44 H 3.045361 4.662961 4.600192 9.537736 5.744865 45 H 2.630112 3.928196 3.453825 7.855910 4.313825 46 H 2.745219 4.783693 4.141535 8.473303 5.015198 47 H 2.699295 4.527043 4.395819 9.380699 5.560379 48 H 3.427760 5.713935 5.375392 10.150820 6.475434 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398632 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408932 2.782370 2.404326 1.382359 0.000000 26 C 8.015867 9.054903 9.002527 7.889292 6.678368 27 C 8.708332 9.621386 9.373706 8.144678 7.051945 28 C 10.085280 11.002936 10.737470 9.490124 8.418090 29 C 10.820775 11.835255 11.697756 10.510046 9.360671 30 C 10.278910 11.387222 11.410101 10.320396 9.088992 31 C 8.922693 10.050318 10.128469 9.088333 7.828928 32 H 8.952135 9.515701 9.234431 8.341270 7.701127 33 H 8.978938 10.029599 10.217201 9.383686 8.255866 34 H 5.152244 6.030214 5.847305 4.707385 3.523105 35 H 6.801952 8.063856 8.378090 7.511905 6.140011 36 H 2.910548 4.235535 5.267110 5.288052 4.293297 37 H 1.080652 2.126188 3.378806 3.862946 3.393166 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862695 3.399539 2.150674 1.080278 2.141553 40 H 3.386118 3.862004 3.384216 2.136751 1.079667 41 H 8.289005 9.090312 8.710356 7.424903 6.429668 42 H 11.895409 12.901251 12.738028 11.530910 10.401181 43 H 10.988957 12.147511 12.255284 11.215616 9.954358 44 H 6.706761 7.877231 8.208398 7.448762 6.200860 45 H 5.307365 6.354006 6.568947 5.799467 4.633534 46 H 6.364333 7.339616 7.212843 6.060812 4.841142 47 H 6.750113 7.894851 8.043389 7.082245 5.781765 48 H 7.781483 8.868897 8.852930 7.736299 6.466747 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398470 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146380 5.145854 5.725111 6.274701 6.269741 33 H 3.384801 4.294026 4.722363 4.435472 3.549161 34 H 3.181955 3.591301 4.973006 5.854832 5.615099 35 H 2.708931 3.937824 4.876129 4.948626 4.037520 36 H 7.235084 8.257735 9.529631 9.937882 9.111968 37 H 8.324814 9.154251 10.513466 11.134154 10.469989 38 H 10.034883 10.648199 12.030626 12.830816 12.334610 39 H 8.106745 8.179954 9.477243 10.591420 10.541777 40 H 5.850916 6.104237 7.452413 8.450292 8.274855 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371206 2.159205 1.079841 44 H 2.897037 4.195364 5.173841 5.234494 4.261354 45 H 3.443955 4.433384 5.669109 6.124922 5.452026 46 H 3.360035 3.612589 4.717631 5.485756 5.324494 47 H 3.996324 4.612012 5.523559 5.913390 5.448317 48 H 2.664186 3.039422 3.796008 4.215335 3.950251 31 32 33 34 35 31 C 0.000000 32 H 5.728759 0.000000 33 H 2.925674 4.152312 0.000000 34 H 4.416534 5.378315 5.239257 0.000000 35 H 2.802888 7.007244 4.400760 3.492129 0.000000 36 H 7.762241 9.341099 8.022029 5.255932 5.199295 37 H 9.095772 9.397547 9.049939 5.698988 6.827655 38 H 10.983212 10.334204 10.833392 7.059751 8.936288 39 H 9.382311 8.349402 9.757051 4.968040 8.038921 40 H 7.071532 7.170821 7.728613 2.697905 5.585440 41 H 3.358203 5.068189 4.992383 3.153525 4.414105 42 H 3.376697 6.959542 5.209109 6.904069 5.946088 43 H 2.129267 6.949397 3.779309 6.532674 4.528906 44 H 2.970167 5.152672 2.544668 3.532865 2.452071 45 H 4.131226 4.678882 3.707851 2.392770 3.254882 46 H 4.353087 7.437960 6.386781 2.556847 3.053973 47 H 4.501026 8.581271 6.690925 3.842501 2.509431 48 H 3.199719 7.599722 5.770360 3.655802 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.265536 0.000000 38 H 4.687327 2.449923 0.000000 39 H 6.302859 4.943190 4.290755 0.000000 40 H 4.767169 4.285360 4.942161 2.466542 0.000000 41 H 8.178064 8.845859 10.140847 7.356130 5.430054 42 H 10.993064 12.212212 13.901571 11.573623 9.471839 43 H 9.607844 11.095332 13.061153 11.490832 9.186497 44 H 5.523308 6.715902 8.683779 7.987785 5.781800 45 H 4.825191 5.497296 7.203562 6.323077 4.276947 46 H 5.801275 6.804478 8.360273 6.285640 3.968339 47 H 5.430153 6.938943 8.819486 7.495863 5.128445 48 H 6.718481 8.073492 9.858013 7.989816 5.623859 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477673 7.181812 6.118639 1.767397 0.000000 46 H 3.373240 6.437565 6.188007 4.651100 4.329901 47 H 4.721967 6.816989 6.074833 4.767969 4.905319 48 H 3.316986 5.104595 4.705754 4.427632 4.775930 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703995 0.0657266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4768889664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370417595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= -0.000034 0.000029 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1213 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1213 314. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000004761 0.000001681 2 9 0.000002557 0.000003810 0.000001729 3 9 -0.000001804 -0.000001831 -0.000001137 4 8 -0.000000717 -0.000001342 -0.000000654 5 7 0.000004055 -0.000000612 -0.000000105 6 7 0.000004010 -0.000003114 -0.000000242 7 7 0.000006540 -0.000002507 0.000000100 8 7 -0.000001577 0.000001162 0.000000135 9 7 -0.000003527 -0.000006627 -0.000002912 10 6 0.000005223 -0.000003986 -0.000000632 11 6 0.000005214 -0.000000986 0.000000738 12 6 0.000002552 0.000000099 0.000000587 13 6 -0.000000007 0.000001100 0.000000161 14 6 -0.000000898 0.000002630 0.000000730 15 6 -0.000003313 0.000003036 0.000000769 16 6 -0.000000312 0.000002458 0.000000888 17 6 -0.000000426 0.000003173 0.000000939 18 6 -0.000000948 0.000001320 0.000000395 19 6 -0.000002705 -0.000005343 -0.000002433 20 6 -0.000001498 -0.000000415 -0.000000409 21 6 -0.000000927 -0.000000330 -0.000000295 22 6 -0.000001259 -0.000001990 -0.000001021 23 6 -0.000002697 -0.000003562 -0.000001607 24 6 -0.000003058 -0.000003788 -0.000001711 25 6 -0.000002663 -0.000002145 -0.000001135 26 6 0.000000406 0.000000938 0.000000512 27 6 -0.000000857 -0.000000612 -0.000000336 28 6 -0.000001399 -0.000000199 0.000000135 29 6 0.000000388 0.000001197 0.000000305 30 6 0.000001417 0.000002546 0.000001116 31 6 0.000001224 0.000002399 0.000001166 32 1 0.000005598 -0.000005597 -0.000001179 33 1 0.000005854 0.000000946 0.000001347 34 1 -0.000001063 -0.000000990 -0.000000547 35 1 -0.000000118 0.000004123 0.000001471 36 1 -0.000000009 0.000003899 0.000001385 37 1 -0.000000106 0.000001045 0.000000360 38 1 -0.000000950 -0.000001816 -0.000000810 39 1 -0.000003904 -0.000005078 -0.000002437 40 1 -0.000003024 -0.000002201 -0.000001289 41 1 -0.000001752 -0.000001718 -0.000000927 42 1 0.000000115 0.000001258 0.000000519 43 1 0.000002237 0.000003812 0.000001723 44 1 0.000003489 0.000002119 0.000001175 45 1 0.000002577 -0.000000017 0.000000434 46 1 -0.000004192 0.000001606 -0.000000179 47 1 -0.000004162 0.000004266 0.000000935 48 1 -0.000003463 0.000003101 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006627 RMS 0.000002405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000083 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 6.82D-11 DEPred=-4.22D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.15450166D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48074 0.51926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 0.00000 0.00000 0.00000 0.00000 3.27213 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.56270 -0.00000 -0.00000 -0.00000 -0.00000 2.56270 R4 2.53905 0.00000 0.00000 0.00000 0.00000 2.53905 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.83725 -0.00000 -0.00000 -0.00000 -0.00000 1.83725 R7 2.54847 0.00000 0.00000 0.00000 0.00000 2.54847 R8 2.53770 -0.00000 -0.00000 -0.00000 -0.00000 2.53770 R9 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 0.00000 0.00000 2.49229 R11 2.56248 -0.00000 -0.00000 -0.00000 -0.00000 2.56248 R12 2.49108 0.00000 0.00000 0.00000 0.00000 2.49108 R13 2.45920 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0.00000 0.00090 D98 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D99 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01004 D103 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D104 3.13759 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D105 0.02897 0.00000 -0.00000 0.00000 -0.00000 0.02896 D106 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D107 -3.11878 0.00000 -0.00000 0.00000 -0.00000 -3.11878 D108 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D109 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D111 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D112 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D113 -3.13830 -0.00000 -0.00000 -0.00000 -0.00000 -3.13830 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D116 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D118 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D119 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D121 3.12230 -0.00000 -0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01626 -0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.661709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102058 6.705072 2 9 0 -1.702569 11.028469 3.033272 3 9 0 2.318834 9.176361 -0.076738 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080207 11.285399 4.982138 6 7 0 2.363781 11.070279 5.335507 7 7 0 2.163354 13.021393 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013465 12.030600 10 6 0 2.969191 12.138485 4.854035 11 6 0 0.981869 12.445089 4.312206 12 6 0 0.046740 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259686 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170219 7.374771 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524355 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275962 10.079604 22 6 0 0.688117 5.664686 10.935349 23 6 0 1.889299 5.153226 10.433613 24 6 0 2.179050 5.260878 9.070840 25 6 0 1.273957 5.871882 8.223257 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419271 10.535672 0.152275 30 6 0 -0.609692 11.000304 0.959592 31 6 0 -0.701805 10.541716 2.258277 32 1 0 4.029097 12.288375 4.976020 33 1 0 0.044318 12.819363 3.936172 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727213 7.231665 8.980910 37 1 0 -1.123456 6.681992 10.483722 38 1 0 0.467951 5.586127 11.989916 39 1 0 3.106856 4.864860 8.684385 40 1 0 1.491715 5.950112 7.168675 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529070 10.867676 -0.869146 43 1 0 -1.335774 11.712374 0.596525 44 1 0 -0.907783 10.831033 5.207136 45 1 0 0.197767 9.919858 6.242131 46 1 0 -0.407920 6.452239 3.720861 47 1 0 -2.174124 6.514481 3.626850 48 1 0 -1.195176 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648613 4.215631 4.783236 0.000000 5 N 5.381512 3.407042 5.619116 3.011395 0.000000 6 N 6.198000 4.673032 5.734225 3.115623 1.348595 7 N 7.487629 4.506755 5.763462 4.814830 2.185673 8 N 2.551168 5.225251 7.393331 2.797033 4.522060 9 N 9.328763 12.570255 13.221960 9.008061 10.429963 10 C 7.361437 5.135431 5.788753 4.236681 2.076638 11 C 6.298625 3.293734 5.633373 4.137103 1.342893 12 C 3.966385 2.905167 5.892345 2.415087 1.442020 13 C 3.993399 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753257 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475707 4.993800 5.949928 18 C 2.538531 6.273897 8.763288 4.101126 5.465133 19 C 8.172122 11.460046 12.314804 7.979497 9.425327 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860209 6.111155 7.261947 22 C 6.060153 9.845221 11.672925 6.988359 8.196760 23 C 6.749431 10.108661 11.262219 6.771909 8.244801 24 C 6.283862 9.207839 9.951318 5.598039 7.363409 25 C 4.971695 7.898483 8.994513 4.464889 6.312571 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502471 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831204 2.344210 3.602362 4.780324 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338870 32 H 8.279849 6.181717 6.175758 4.913412 3.114795 33 H 6.212967 2.659726 5.877783 4.676250 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050927 6.849773 37 H 4.411150 8.645024 11.383961 6.626855 7.504327 38 H 6.754000 10.702884 12.724767 8.014626 9.053481 39 H 7.106637 9.646539 9.796290 5.765432 7.683570 40 H 4.914380 7.286612 7.974260 3.589197 5.780620 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586835 5.969254 5.892009 43 H 7.266498 2.557342 4.498979 5.744434 5.025224 44 H 3.697064 2.323004 6.408457 3.345426 2.051628 45 H 3.623214 3.890638 6.706700 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211983 47 H 3.539175 4.577204 6.402253 3.902250 5.932043 48 H 4.648323 3.725418 4.679272 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857515 0.000000 11 C 2.201574 1.318223 5.760062 11.721282 2.082555 12 C 2.439447 3.586973 3.289165 9.912108 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287267 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186787 17 C 6.457468 8.095972 2.300788 7.744513 7.710886 18 C 5.734996 7.614982 1.376318 6.843998 7.039712 19 C 8.877293 11.092834 6.465356 1.159306 9.986807 20 C 6.213900 8.285746 2.455675 5.377983 7.509304 21 C 7.218141 9.248096 3.729225 4.819468 8.471412 22 C 7.961565 10.073538 4.867495 3.501175 9.170374 23 C 7.824789 10.033382 5.070903 2.586476 9.005093 24 C 6.909122 9.155124 4.228731 3.501991 8.106001 25 C 6.045671 8.245118 2.849338 4.821079 7.314081 26 C 3.629068 4.166224 4.411393 11.314360 4.264334 27 C 4.008868 4.540350 5.169765 11.529889 4.474945 28 C 4.973207 4.961103 6.512328 12.854691 5.132523 29 C 5.561727 5.071186 7.179929 13.913671 5.583694 30 C 5.291037 4.729134 6.659035 13.743796 5.410226 31 C 4.375676 4.264054 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878297 10.883370 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489380 5.407938 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344531 8.953411 3.340411 7.705257 8.576538 37 H 7.610651 9.502767 4.075149 5.620155 8.844007 38 H 8.829001 10.891509 5.825490 3.482319 10.005519 39 H 7.090442 9.349065 4.862102 3.484375 8.221688 40 H 5.507913 7.693190 2.492084 5.632723 6.770262 41 H 3.959283 4.911733 4.922411 10.755420 4.542908 42 H 6.473402 5.757266 8.248441 14.921772 6.350114 43 H 6.046234 5.200230 7.413644 14.632963 6.069653 44 H 3.282811 3.900795 3.764368 10.636314 4.106706 45 H 2.614776 4.194881 2.694345 8.932819 3.811812 46 H 5.622783 7.071652 2.925237 9.532068 6.709870 47 H 6.653374 7.842078 3.442711 10.484588 7.719397 48 H 5.883876 6.795911 4.133239 11.228431 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504108 1.499574 2.477745 17 C 7.055148 4.644134 4.772846 3.903955 4.683445 18 C 6.702959 4.263323 4.239467 3.656739 4.326437 19 C 10.730718 8.837634 8.883710 8.882136 9.192026 20 C 7.543901 5.242760 5.251221 4.913000 5.438432 21 C 8.528466 6.307839 6.508915 6.130993 6.725994 22 C 9.482941 7.379766 7.568372 7.321351 7.829939 23 C 9.563802 7.549680 7.587103 7.508782 7.869192 24 C 8.700041 6.689616 6.544529 6.558748 6.808076 25 C 7.654324 5.489403 5.290304 5.200559 5.507886 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696418 4.573078 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920472 5.584590 5.822674 4.937015 5.689067 37 H 8.702488 6.484994 6.814037 6.306308 7.010537 38 H 10.308089 8.251576 8.534816 8.253748 8.806347 39 H 9.005075 7.135494 6.874226 7.026173 7.143419 40 H 7.113654 4.984580 4.556733 4.566846 4.735463 41 H 4.521897 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152907 5.413376 6.115616 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189095 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508714 12.903269 9.519752 30 C 5.828405 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560072 11.429126 7.715333 32 H 7.056280 8.494482 7.725620 10.095585 8.029960 33 H 5.475624 7.186629 7.019940 11.443329 8.012814 34 H 2.475528 4.219769 3.209167 7.091236 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271753 9.807049 6.924381 42 H 7.579831 9.970928 9.580758 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557682 9.809165 44 H 3.045360 4.662976 4.600183 9.537696 5.744843 45 H 2.630118 3.928225 3.453823 7.855869 4.313806 46 H 2.745224 4.783692 4.141551 8.473347 5.015225 47 H 2.699288 4.527018 4.395815 9.380724 5.560385 48 H 3.427760 5.713924 5.375398 10.150855 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678361 27 C 8.708345 9.621399 9.373714 8.144680 7.051946 28 C 10.085293 11.002950 10.737480 9.490128 8.418093 29 C 10.820784 11.835264 11.697760 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952171 9.515724 9.234414 8.341218 7.701085 33 H 8.978924 10.029574 10.217159 9.383634 8.255822 34 H 5.152259 6.030226 5.847308 4.707378 3.523097 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710371 7.424911 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255277 11.215605 9.954350 44 H 6.706751 7.877212 8.208363 7.448716 6.200819 45 H 5.307365 6.353993 6.568910 5.799412 4.633482 46 H 6.364354 7.339644 7.212883 6.060861 4.841187 47 H 6.750108 7.894855 8.043410 7.082279 5.781795 48 H 7.781493 8.868915 8.852960 7.736338 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145824 5.725070 6.274657 6.269704 33 H 3.384829 4.294060 4.722400 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111974 37 H 8.324826 9.154268 10.513481 11.134166 10.469996 38 H 10.034891 10.648215 12.030642 12.830827 12.334613 39 H 8.106732 8.179952 9.477245 10.591417 10.541765 40 H 5.850902 6.104231 7.452411 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448331 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341155 8.022041 5.255946 5.199292 37 H 9.095779 9.397612 9.049941 5.699010 6.827651 38 H 10.983214 10.334245 10.833373 7.059767 8.936284 39 H 9.382294 8.349315 9.756986 4.968025 8.038922 40 H 7.071517 7.170747 7.728560 2.697879 5.585442 41 H 3.358203 5.068164 4.992417 3.153526 4.414105 42 H 3.376697 6.959493 5.209141 6.904069 5.946091 43 H 2.129267 6.949359 3.779328 6.532674 4.528909 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131226 4.678888 3.707846 2.392761 3.254887 46 H 4.353083 7.437944 6.386794 2.556853 3.053972 47 H 4.501037 8.581262 6.690942 3.842502 2.509435 48 H 3.199726 7.599713 5.770386 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140870 7.356133 5.430050 42 H 10.993069 12.212224 13.901582 11.573622 9.471836 43 H 9.607850 11.095337 13.061152 11.490817 9.186485 44 H 5.523328 6.715908 8.683766 7.987728 5.781749 45 H 4.825225 5.497318 7.203559 6.323006 4.276876 46 H 5.801271 6.804489 8.360298 6.285697 3.968396 47 H 5.430122 6.938924 8.819484 7.495909 5.128491 48 H 6.718466 8.073492 9.858026 7.989864 5.623903 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4769459846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4370987808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67912.chk" B after Tr= 0.000023 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2538 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3011 1522. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55783256 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000004749 0.000001678 2 9 0.000002513 0.000003777 0.000001771 3 9 -0.000002081 -0.000001703 -0.000000904 4 8 -0.000000852 -0.000001101 -0.000000536 5 7 0.000004115 -0.000001069 0.000000243 6 7 0.000003897 -0.000003055 -0.000000448 7 7 0.000006349 -0.000002458 0.000000021 8 7 -0.000001349 0.000001000 0.000000137 9 7 -0.000003435 -0.000006643 -0.000002967 10 6 0.000005258 -0.000004075 -0.000000506 11 6 0.000005374 -0.000000717 0.000000632 12 6 0.000002601 0.000000481 0.000000610 13 6 0.000000280 0.000000767 0.000000371 14 6 -0.000000941 0.000002685 0.000000830 15 6 -0.000003304 0.000002945 0.000000522 16 6 -0.000000691 0.000002634 0.000000855 17 6 -0.000000307 0.000003239 0.000001109 18 6 -0.000001033 0.000001329 0.000000286 19 6 -0.000002714 -0.000005461 -0.000002146 20 6 -0.000001495 -0.000000393 -0.000000431 21 6 -0.000000931 -0.000000289 -0.000000259 22 6 -0.000001497 -0.000001858 -0.000000849 23 6 -0.000002614 -0.000003575 -0.000001771 24 6 -0.000003062 -0.000003758 -0.000001971 25 6 -0.000002632 -0.000002133 -0.000001175 26 6 0.000000270 0.000000847 0.000000400 27 6 -0.000000857 -0.000000520 -0.000000406 28 6 -0.000000961 -0.000000305 -0.000000281 29 6 0.000000227 0.000001133 0.000000471 30 6 0.000001405 0.000002571 0.000001047 31 6 0.000001338 0.000002432 0.000001091 32 1 0.000005597 -0.000005608 -0.000001119 33 1 0.000005826 0.000000825 0.000001199 34 1 -0.000001096 -0.000000989 -0.000000539 35 1 -0.000000057 0.000004114 0.000001448 36 1 -0.000000063 0.000003901 0.000001377 37 1 -0.000000079 0.000001037 0.000000359 38 1 -0.000000930 -0.000001820 -0.000000789 39 1 -0.000003889 -0.000005135 -0.000002432 40 1 -0.000003057 -0.000002233 -0.000001260 41 1 -0.000001785 -0.000001733 -0.000000897 42 1 0.000000122 0.000001258 0.000000499 43 1 0.000002246 0.000003803 0.000001716 44 1 0.000003466 0.000001991 0.000001252 45 1 0.000002599 0.000000032 0.000000401 46 1 -0.000004201 0.000001598 -0.000000103 47 1 -0.000004146 0.000004352 0.000000895 48 1 -0.000003450 0.000003132 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006643 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000037 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -2.68D-11 DEPred=-3.66D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00246 0.00284 0.00390 0.00706 Eigenvalues --- 0.00930 0.01161 0.01425 0.01608 0.01692 Eigenvalues --- 0.01832 0.01885 0.01951 0.02107 0.02126 Eigenvalues --- 0.02184 0.02194 0.02229 0.02244 0.02244 Eigenvalues --- 0.02252 0.02258 0.02275 0.02282 0.02295 Eigenvalues --- 0.02311 0.02316 0.02333 0.02353 0.02506 Eigenvalues --- 0.02631 0.02780 0.03724 0.04068 0.04678 Eigenvalues --- 0.04796 0.04993 0.05445 0.05501 0.05610 Eigenvalues --- 0.05700 0.05990 0.06106 0.06599 0.06928 Eigenvalues --- 0.07658 0.08266 0.08430 0.09662 0.12959 Eigenvalues --- 0.14941 0.15358 0.15905 0.15918 0.15985 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16027 Eigenvalues --- 0.16031 0.16084 0.16127 0.16839 0.17304 Eigenvalues --- 0.19309 0.19901 0.22038 0.22071 0.22154 Eigenvalues --- 0.22802 0.22977 0.23273 0.23893 0.23987 Eigenvalues --- 0.24541 0.24659 0.24800 0.24997 0.25024 Eigenvalues --- 0.25433 0.25740 0.25831 0.26758 0.27384 Eigenvalues --- 0.29676 0.30009 0.30565 0.31459 0.32750 Eigenvalues --- 0.33564 0.34736 0.34901 0.34977 0.35066 Eigenvalues --- 0.35178 0.35232 0.35408 0.35843 0.35948 Eigenvalues --- 0.35966 0.35995 0.36041 0.36066 0.36209 Eigenvalues --- 0.36392 0.36495 0.36712 0.37380 0.38607 Eigenvalues --- 0.39653 0.41358 0.42172 0.42416 0.42818 Eigenvalues --- 0.43118 0.43851 0.46171 0.46192 0.46918 Eigenvalues --- 0.47150 0.47346 0.47625 0.48091 0.48409 Eigenvalues --- 0.48855 0.49539 0.50748 0.52262 0.53030 Eigenvalues --- 0.53483 0.53731 0.54774 0.55761 0.60355 Eigenvalues --- 0.63712 0.68665 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.43075130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66160 0.33840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27213 -0.00000 -0.00000 0.00000 -0.00000 3.27213 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.56270 0.00000 0.00000 0.00000 0.00000 2.56270 R4 2.53905 -0.00000 -0.00000 0.00000 -0.00000 2.53905 R5 2.65427 0.00000 -0.00000 0.00000 -0.00000 2.65427 R6 1.83725 -0.00000 0.00000 -0.00000 0.00000 1.83725 R7 2.54847 -0.00000 -0.00000 0.00000 -0.00000 2.54847 R8 2.53770 0.00000 0.00000 -0.00000 0.00000 2.53770 R9 2.72502 0.00000 -0.00000 0.00000 -0.00000 2.72502 R10 2.49229 -0.00000 -0.00000 -0.00000 -0.00000 2.49229 R11 2.56248 0.00000 0.00000 -0.00000 0.00000 2.56248 R12 2.49108 0.00000 -0.00000 0.00000 0.00000 2.49108 R13 2.45919 -0.00000 0.00000 -0.00000 0.00000 2.45919 R14 2.60086 -0.00000 -0.00000 -0.00000 -0.00000 2.60086 R15 2.19077 -0.00000 0.00000 -0.00000 -0.00000 2.19077 R16 2.03595 0.00000 -0.00000 0.00000 0.00000 2.03595 R17 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R18 2.92493 -0.00000 0.00000 -0.00000 -0.00000 2.92493 R19 2.05298 -0.00000 -0.00000 -0.00000 -0.00000 2.05298 R20 2.05487 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R21 2.94867 0.00000 0.00000 0.00000 0.00000 2.94867 R22 2.86646 0.00000 0.00000 -0.00000 0.00000 2.86646 R23 2.88949 0.00000 -0.00000 -0.00000 -0.00000 2.88949 R24 2.83379 -0.00000 -0.00000 0.00000 -0.00000 2.83378 R25 2.05922 0.00000 -0.00000 0.00000 0.00000 2.05922 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58390 -0.00000 -0.00000 -0.00000 -0.00000 2.58390 R30 2.03353 0.00000 0.00000 0.00000 0.00000 2.03353 R31 2.77051 0.00000 -0.00000 -0.00000 -0.00000 2.77051 R32 2.69696 0.00000 -0.00000 0.00000 0.00000 2.69696 R33 2.64331 0.00000 -0.00000 0.00000 -0.00000 2.64331 R34 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R35 2.60990 0.00000 0.00000 0.00000 0.00000 2.60990 R36 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 R37 2.64303 0.00000 0.00000 0.00000 0.00000 2.64303 R38 2.04122 0.00000 -0.00000 0.00000 0.00000 2.04122 R39 2.64068 0.00000 0.00000 0.00000 0.00000 2.64068 R40 2.61228 0.00000 -0.00000 -0.00000 -0.00000 2.61228 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R43 2.62868 0.00000 0.00000 0.00000 0.00000 2.62868 R44 2.62660 0.00000 -0.00000 0.00000 0.00000 2.62660 R45 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61194 -0.00000 0.00000 -0.00000 -0.00000 2.61194 R48 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R51 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 A1 1.56195 -0.00000 0.00000 -0.00000 0.00000 1.56195 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91577 0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12679 0.00000 0.00000 -0.00000 0.00000 2.12679 A5 2.23801 -0.00000 -0.00000 -0.00000 -0.00000 2.23801 A6 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A7 1.78518 -0.00000 -0.00000 -0.00000 -0.00000 1.78518 A8 1.95832 0.00000 -0.00000 0.00000 -0.00000 1.95832 A9 2.01188 0.00000 -0.00000 0.00000 0.00000 2.01188 A10 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12110 A11 2.15018 -0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.13875 0.00000 -0.00000 0.00000 -0.00000 2.13875 A14 2.21692 0.00000 0.00000 -0.00000 0.00000 2.21692 A15 1.97177 0.00000 -0.00000 -0.00000 -0.00000 1.97177 A16 1.87869 -0.00000 0.00000 -0.00000 0.00000 1.87869 A17 1.88497 -0.00000 -0.00000 0.00000 -0.00000 1.88497 A18 1.93205 -0.00000 0.00000 -0.00000 0.00000 1.93205 A19 1.89594 0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.89875 0.00000 -0.00000 0.00000 0.00000 1.89875 A21 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A22 1.92785 0.00000 0.00000 -0.00000 0.00000 1.92785 A23 1.86694 -0.00000 0.00000 -0.00000 -0.00000 1.86694 A24 1.90094 -0.00000 -0.00000 0.00000 -0.00000 1.90094 A25 1.93945 -0.00000 0.00000 -0.00000 0.00000 1.93945 A26 1.91449 0.00000 -0.00000 0.00000 -0.00000 1.91449 A27 1.94157 0.00000 -0.00000 0.00000 0.00000 1.94157 A28 1.91680 -0.00000 -0.00000 -0.00000 -0.00000 1.91680 A29 1.87949 -0.00000 -0.00000 0.00000 -0.00000 1.87949 A30 1.91616 0.00000 0.00000 -0.00000 0.00000 1.91616 A31 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A32 1.89709 0.00000 0.00000 -0.00000 0.00000 1.89709 A33 1.91803 -0.00000 -0.00000 0.00000 0.00000 1.91803 A34 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A35 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A36 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A37 1.89686 0.00000 0.00000 -0.00000 0.00000 1.89686 A38 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A39 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A40 2.15021 0.00000 0.00000 -0.00000 0.00000 2.15021 A41 2.14722 -0.00000 -0.00000 0.00000 -0.00000 2.14722 A42 1.92938 -0.00000 -0.00000 0.00000 -0.00000 1.92938 A43 2.10568 -0.00000 -0.00000 0.00000 0.00000 2.10568 A44 2.24799 0.00000 0.00000 -0.00000 -0.00000 2.24799 A45 1.98935 -0.00000 0.00000 0.00000 0.00000 1.98935 A46 2.08551 -0.00000 -0.00000 -0.00000 -0.00000 2.08551 A47 2.20830 0.00000 0.00000 0.00000 0.00000 2.20830 A48 2.11573 0.00000 0.00000 -0.00000 0.00000 2.11573 A49 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A50 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A51 2.10837 0.00000 -0.00000 -0.00000 -0.00000 2.10837 A52 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A53 2.07628 -0.00000 0.00000 0.00000 0.00000 2.07628 A54 2.09011 -0.00000 -0.00000 -0.00000 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2.07452 -0.00000 0.00000 -0.00000 0.00000 2.07452 A74 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A75 2.06285 0.00000 0.00000 -0.00000 0.00000 2.06285 A76 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A77 2.12088 -0.00000 -0.00000 -0.00000 -0.00000 2.12088 A78 2.07774 0.00000 -0.00000 0.00000 0.00000 2.07774 A79 2.12194 0.00000 -0.00000 0.00000 0.00000 2.12194 A80 2.08350 -0.00000 0.00000 -0.00000 -0.00000 2.08350 A81 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A82 2.05745 0.00000 -0.00000 0.00000 -0.00000 2.05744 A83 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A84 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 A85 3.14176 0.00000 -0.00000 0.00000 0.00000 3.14176 D1 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D2 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D3 0.00537 -0.00000 -0.00000 0.00000 -0.00000 0.00537 D4 -3.12019 0.00000 0.00000 0.00000 0.00000 -3.12019 D5 1.23637 -0.00000 0.00000 -0.00000 0.00000 1.23638 D6 -0.85902 0.00000 0.00001 -0.00000 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-3.08208 -0.00000 -0.00000 0.00000 -0.00000 -3.08208 D43 -0.95710 -0.00000 -0.00000 0.00000 -0.00000 -0.95710 D44 1.10593 -0.00000 -0.00000 -0.00000 -0.00000 1.10593 D45 1.07496 -0.00000 -0.00000 0.00000 -0.00000 1.07496 D46 -3.08324 0.00000 -0.00000 -0.00000 -0.00000 -3.08324 D47 -1.02021 -0.00000 -0.00000 -0.00000 -0.00000 -1.02021 D48 0.08373 -0.00000 0.00000 -0.00000 0.00000 0.08373 D49 -3.06421 -0.00000 0.00000 -0.00000 -0.00000 -3.06421 D50 2.17269 0.00000 0.00000 -0.00000 0.00000 2.17269 D51 -0.97526 0.00000 0.00000 -0.00000 -0.00000 -0.97526 D52 -2.00757 -0.00000 -0.00000 -0.00000 -0.00000 -2.00757 D53 1.12766 -0.00000 -0.00000 -0.00000 -0.00000 1.12766 D54 1.01993 -0.00000 0.00000 -0.00000 -0.00000 1.01993 D55 3.11430 -0.00000 0.00000 -0.00000 -0.00000 3.11430 D56 -1.07329 -0.00000 0.00000 -0.00000 -0.00000 -1.07329 D57 -1.10542 0.00000 0.00000 -0.00000 0.00000 -1.10542 D58 0.98895 0.00000 0.00000 -0.00000 0.00000 0.98895 D59 3.08454 0.00000 0.00000 -0.00000 0.00000 3.08454 D60 3.09581 -0.00000 0.00000 -0.00000 0.00000 3.09581 D61 -1.09300 -0.00000 0.00000 -0.00000 -0.00000 -1.09300 D62 1.00259 -0.00000 0.00000 -0.00000 -0.00000 1.00259 D63 2.29920 -0.00000 -0.00001 0.00000 -0.00001 2.29919 D64 -0.85204 -0.00000 -0.00001 -0.00000 -0.00001 -0.85205 D65 -1.84389 -0.00000 -0.00001 0.00000 -0.00001 -1.84391 D66 1.28804 -0.00000 -0.00001 -0.00000 -0.00001 1.28803 D67 0.24710 -0.00000 -0.00001 0.00000 -0.00001 0.24709 D68 -2.90415 -0.00000 -0.00001 -0.00000 -0.00001 -2.90415 D69 -0.00998 0.00000 0.00000 -0.00000 0.00000 -0.00998 D70 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D71 3.11391 -0.00000 -0.00000 -0.00000 -0.00000 3.11391 D72 -0.01926 0.00000 -0.00000 0.00000 -0.00000 -0.01926 D73 2.94638 -0.00000 -0.00000 -0.00000 -0.00001 2.94638 D74 -0.19426 -0.00000 -0.00000 -0.00000 -0.00001 -0.19427 D75 -0.20406 -0.00000 -0.00000 -0.00000 -0.00001 -0.20406 D76 2.93849 -0.00000 -0.00000 -0.00000 -0.00001 2.93848 D77 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D78 -0.01857 -0.00000 -0.00000 -0.00000 -0.00000 -0.01857 D79 -0.00540 0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D80 3.12208 -0.00000 -0.00000 -0.00000 -0.00000 3.12208 D81 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D82 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D83 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D84 3.13734 -0.00000 -0.00000 0.00000 0.00000 3.13734 D85 0.00458 -0.00000 0.00000 0.00000 0.00000 0.00458 D86 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D87 -3.12309 -0.00000 -0.00000 0.00000 0.00000 -3.12309 D88 0.01113 -0.00000 0.00000 0.00000 0.00000 0.01113 D89 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D90 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D91 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D92 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D93 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D94 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D95 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D97 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D98 -3.13375 0.00000 0.00000 -0.00000 0.00000 -3.13375 D99 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D103 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D104 3.13759 -0.00000 0.00000 -0.00000 0.00000 3.13759 D105 0.02896 -0.00000 0.00000 0.00000 0.00000 0.02896 D106 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D107 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D108 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D109 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D110 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D111 0.00224 0.00000 -0.00000 0.00000 -0.00000 0.00224 D112 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D113 -3.13830 0.00000 0.00000 -0.00000 0.00000 -3.13830 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00472 0.00000 -0.00000 0.00000 -0.00000 -0.00472 D118 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D119 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D120 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D121 3.12230 0.00000 0.00000 -0.00000 -0.00000 3.12230 D122 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D123 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D124 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.737421D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7315 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7121 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3561 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3436 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4046 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9722 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3486 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3429 -DE/DX = 0.0 ! ! R9 R(5,12) 1.442 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3189 -DE/DX = 0.0 ! ! R11 R(7,10) 1.356 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3182 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3013 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1593 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0773 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0864 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0874 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5604 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5291 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4996 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0897 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0884 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3673 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4661 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4272 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3988 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3982 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0807 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3986 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3974 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0797 -DE/DX = 0.0 ! ! R43 R(26,27) 1.391 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3899 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3825 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3822 -DE/DX = 0.0 ! ! R48 R(29,30) 1.388 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3804 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0798 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4933 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3095 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7654 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.856 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2285 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2426 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2833 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2036 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2724 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5298 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.196 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4344 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5412 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0202 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9741 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6408 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0009 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.698 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6295 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7905 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6777 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4579 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9677 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9156 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.122 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6921 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2437 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8243 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.687 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.788 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5428 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6953 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8951 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3886 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4999 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.792 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.682 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5357 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7732 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.198 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.0267 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5455 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6467 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8001 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9812 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4907 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5264 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2226 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8575 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9199 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8008 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2322 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9622 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7545 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3309 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9132 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9624 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0536 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9838 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7517 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9153 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3329 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7886 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2851 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9251 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5124 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3214 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1653 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7153 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7609 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5237 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5292 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8611 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6096 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1925 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2896 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5173 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0455 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5784 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3759 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.835 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8829 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2712 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9752 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0096 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.024 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5174 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3075 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7736 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.8392 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.2179 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.5478 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3673 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2576 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4707 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7729 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0265 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.6714 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.5649 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 159.9113 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.606 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.5099 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -25.014 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -142.3192 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1592 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3704 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1095 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6304 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.342 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6051 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3501 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8444 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6007 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8452 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.4306 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.5764 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.6299 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.7692 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.7762 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.1702 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.3797 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.6132 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.4403 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.0764 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.6761 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.1211 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.5904 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.8379 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3649 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5909 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.6566 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.4537 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.7977 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.5665 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.4859 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8783 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.0254 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.6104 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4376 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4365 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4953 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.336 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6629 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7312 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.377 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6241 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4442 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7339 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.819 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.6481 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.799 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.1572 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3958 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5719 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9111 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4137 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.1033 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.8149 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.1306 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.692 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.3624 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7443 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.0639 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3097 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8822 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.902 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.297 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1512 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7561 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2622 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.84 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9398 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.638 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8074 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0544 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2279 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.634 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9633 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1792 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1016 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9591 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0516 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5508 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9086 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3061 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5506 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5753 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1035 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7706 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6595 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5638 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.6931 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0836 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9987 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0669 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1282 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9399 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8112 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0849 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2572 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9835 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2706 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5514 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9934 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1714 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.8944 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1068 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9316 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102058 6.705072 2 9 0 -1.702569 11.028469 3.033272 3 9 0 2.318834 9.176361 -0.076738 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080207 11.285399 4.982138 6 7 0 2.363781 11.070279 5.335507 7 7 0 2.163354 13.021393 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013465 12.030600 10 6 0 2.969191 12.138485 4.854035 11 6 0 0.981869 12.445089 4.312206 12 6 0 0.046740 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259686 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170219 7.374771 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524355 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275962 10.079604 22 6 0 0.688117 5.664686 10.935349 23 6 0 1.889299 5.153226 10.433613 24 6 0 2.179050 5.260878 9.070840 25 6 0 1.273957 5.871882 8.223257 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419271 10.535672 0.152275 30 6 0 -0.609692 11.000304 0.959592 31 6 0 -0.701805 10.541716 2.258277 32 1 0 4.029097 12.288375 4.976020 33 1 0 0.044318 12.819363 3.936172 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727213 7.231665 8.980910 37 1 0 -1.123456 6.681992 10.483722 38 1 0 0.467951 5.586127 11.989916 39 1 0 3.106856 4.864860 8.684385 40 1 0 1.491715 5.950112 7.168675 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529070 10.867676 -0.869146 43 1 0 -1.335774 11.712374 0.596525 44 1 0 -0.907783 10.831033 5.207136 45 1 0 0.197767 9.919858 6.242131 46 1 0 -0.407920 6.452239 3.720861 47 1 0 -2.174124 6.514481 3.626850 48 1 0 -1.195176 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648613 4.215631 4.783236 0.000000 5 N 5.381512 3.407042 5.619116 3.011395 0.000000 6 N 6.198000 4.673032 5.734225 3.115623 1.348595 7 N 7.487629 4.506755 5.763462 4.814830 2.185673 8 N 2.551168 5.225251 7.393331 2.797033 4.522060 9 N 9.328763 12.570255 13.221960 9.008061 10.429963 10 C 7.361437 5.135431 5.788753 4.236681 2.076638 11 C 6.298625 3.293734 5.633373 4.137103 1.342893 12 C 3.966385 2.905167 5.892345 2.415087 1.442020 13 C 3.993399 2.856769 4.868558 1.404578 2.493483 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753257 3.991307 5.464709 2.908129 5.033180 16 C 1.731539 4.205254 7.104996 2.957267 4.300229 17 C 1.712111 6.241046 9.475707 4.993800 5.949928 18 C 2.538531 6.273897 8.763288 4.101126 5.465133 19 C 8.172122 11.460046 12.314804 7.979497 9.425327 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629798 10.860209 6.111155 7.261947 22 C 6.060153 9.845221 11.672925 6.988359 8.196760 23 C 6.749431 10.108661 11.262219 6.771909 8.244801 24 C 6.283862 9.207839 9.951318 5.598039 7.363409 25 C 4.971695 7.898483 8.994513 4.464889 6.312571 26 C 5.203097 2.364142 3.615168 2.348882 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502471 4.066980 1.343607 4.020336 4.603985 29 C 7.739050 3.611813 2.347022 4.929685 4.932190 30 C 6.831204 2.344210 3.602362 4.780324 4.372404 31 C 5.528748 1.356124 4.054720 3.668715 3.338870 32 H 8.279849 6.181717 6.175758 4.913412 3.114795 33 H 6.212967 2.659726 5.877783 4.676250 2.126066 34 H 4.143981 4.754264 5.716674 0.972230 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442867 7.130219 10.549191 6.050927 6.849773 37 H 4.411150 8.645024 11.383961 6.626855 7.504327 38 H 6.754000 10.702884 12.724767 8.014626 9.053481 39 H 7.106637 9.646539 9.796290 5.765432 7.683570 40 H 4.914380 7.286612 7.974260 3.589197 5.780620 41 H 6.502119 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586835 5.969254 5.892009 43 H 7.266498 2.557342 4.498979 5.744434 5.025224 44 H 3.697064 2.323004 6.408457 3.345426 2.051628 45 H 3.623214 3.890638 6.706700 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211983 47 H 3.539175 4.577204 6.402253 3.902250 5.932043 48 H 4.648323 3.725418 4.679272 3.269538 5.180944 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846371 6.685975 0.000000 9 N 9.802506 12.009842 7.607106 0.000000 10 C 1.318864 1.356005 6.148279 10.857515 0.000000 11 C 2.201574 1.318223 5.760062 11.721282 2.082555 12 C 2.439447 3.586973 3.289165 9.912108 3.467110 13 C 3.200927 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463627 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287267 6.727853 16 C 4.969137 6.462690 1.301350 8.865830 6.186787 17 C 6.457468 8.095972 2.300788 7.744513 7.710886 18 C 5.734996 7.614982 1.376318 6.843998 7.039712 19 C 8.877293 11.092834 6.465356 1.159306 9.986807 20 C 6.213900 8.285746 2.455675 5.377983 7.509304 21 C 7.218141 9.248096 3.729225 4.819468 8.471412 22 C 7.961565 10.073538 4.867495 3.501175 9.170374 23 C 7.824789 10.033382 5.070903 2.586476 9.005093 24 C 6.909122 9.155124 4.228731 3.501991 8.106001 25 C 6.045671 8.245118 2.849338 4.821079 7.314081 26 C 3.629068 4.166224 4.411393 11.314360 4.264334 27 C 4.008868 4.540350 5.169765 11.529889 4.474945 28 C 4.973207 4.961103 6.512328 12.854691 5.132523 29 C 5.561727 5.071186 7.179929 13.913671 5.583694 30 C 5.291037 4.729134 6.659035 13.743796 5.410226 31 C 4.375676 4.264054 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878297 10.883370 1.077380 33 H 3.224491 2.146679 6.089711 12.471043 3.140215 34 H 3.489380 5.407938 1.967711 8.146243 4.735043 35 H 5.065453 5.869305 3.314983 10.914990 6.008308 36 H 7.344531 8.953411 3.340411 7.705257 8.576538 37 H 7.610651 9.502767 4.075149 5.620155 8.844007 38 H 8.829001 10.891509 5.825490 3.482319 10.005519 39 H 7.090442 9.349065 4.862102 3.484375 8.221688 40 H 5.507913 7.693190 2.492084 5.632723 6.770262 41 H 3.959283 4.911733 4.922411 10.755420 4.542908 42 H 6.473402 5.757266 8.248441 14.921772 6.350114 43 H 6.046234 5.200230 7.413644 14.632963 6.069653 44 H 3.282811 3.900795 3.764368 10.636314 4.106706 45 H 2.614776 4.194881 2.694345 8.932819 3.811812 46 H 5.622783 7.071652 2.925237 9.532068 6.709870 47 H 6.653374 7.842078 3.442711 10.484588 7.719397 48 H 5.883876 6.795911 4.133239 11.228431 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505866 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865808 3.896835 2.549847 1.529051 0.000000 16 C 5.366091 2.891948 2.504108 1.499574 2.477745 17 C 7.055148 4.644134 4.772846 3.903955 4.683445 18 C 6.702959 4.263323 4.239467 3.656739 4.326437 19 C 10.730718 8.837634 8.883710 8.882136 9.192026 20 C 7.543901 5.242760 5.251221 4.913000 5.438432 21 C 8.528466 6.307839 6.508915 6.130993 6.725994 22 C 9.482941 7.379766 7.568372 7.321351 7.829939 23 C 9.563802 7.549680 7.587103 7.508782 7.869192 24 C 8.700041 6.689616 6.544529 6.558748 6.808076 25 C 7.654324 5.489403 5.290304 5.200559 5.507886 26 C 3.286690 2.527580 1.516864 2.516092 3.004561 27 C 4.015946 3.635034 2.525562 3.555352 3.568935 28 C 4.597015 4.770496 3.793368 4.696418 4.573078 29 C 4.611661 5.105912 4.334036 5.072247 5.081581 30 C 3.982523 4.384337 3.832071 4.406299 4.702611 31 C 3.267447 3.082452 2.547026 3.133512 3.707962 32 H 3.122628 4.453056 5.120721 6.636840 7.565512 33 H 1.077257 2.824838 3.698121 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089690 2.154098 36 H 7.920472 5.584590 5.822674 4.937015 5.689067 37 H 8.702488 6.484994 6.814037 6.306308 7.010537 38 H 10.308089 8.251576 8.534816 8.253748 8.806347 39 H 9.005075 7.135494 6.874226 7.026173 7.143419 40 H 7.113654 4.984580 4.556733 4.566846 4.735463 41 H 4.521897 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152907 5.413376 6.115616 6.037963 43 H 4.440116 5.042627 4.676277 5.094725 5.453753 44 H 2.641374 1.086391 2.182793 2.664381 4.134891 45 H 3.273563 1.087388 2.157177 2.845423 4.211858 46 H 6.180246 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686625 3.498718 2.163836 1.088398 48 H 5.817115 4.236186 2.805014 2.165323 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424277 0.000000 18 C 2.222937 1.367344 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466091 4.218678 0.000000 21 C 4.714052 3.015636 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305788 5.195684 4.257529 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189095 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876910 11.882606 8.742267 29 C 6.522585 8.911164 8.508714 12.903269 9.519752 30 C 5.828405 8.133704 7.910525 12.685551 9.047989 31 C 4.499300 6.780696 6.560072 11.429126 7.715333 32 H 7.056280 8.494482 7.725620 10.095585 8.029960 33 H 5.475624 7.186629 7.019940 11.443329 8.012814 34 H 2.475528 4.219769 3.209167 7.091236 3.807382 35 H 2.117476 4.259315 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598575 2.934008 37 H 4.825102 2.719392 2.721822 4.570813 2.155593 38 H 6.851586 5.051157 4.634887 2.667019 3.396711 39 H 6.157445 5.875624 4.619385 2.667692 3.397125 40 H 3.755722 4.031660 2.676575 4.580873 2.144142 41 H 4.849162 7.104821 6.271753 9.807049 6.924381 42 H 7.579831 9.970928 9.580758 13.925779 10.588268 43 H 6.473447 8.682421 8.600892 13.557682 9.809165 44 H 3.045360 4.662976 4.600183 9.537696 5.744843 45 H 2.630118 3.928225 3.453823 7.855869 4.313806 46 H 2.745224 4.783692 4.141551 8.473347 5.015225 47 H 2.699288 4.527018 4.395815 9.380724 5.560385 48 H 3.427760 5.713924 5.375398 10.150855 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381102 0.000000 23 C 2.404353 1.398631 0.000000 24 C 2.782427 2.421227 1.397388 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678361 27 C 8.708345 9.621399 9.373714 8.144680 7.051946 28 C 10.085293 11.002950 10.737480 9.490128 8.418093 29 C 10.820784 11.835264 11.697760 10.510046 9.360671 30 C 10.278913 11.387223 11.410098 10.320389 9.088986 31 C 8.922695 10.050317 10.128462 9.088321 7.828918 32 H 8.952171 9.515724 9.234414 8.341218 7.701085 33 H 8.978924 10.029574 10.217159 9.383634 8.255822 34 H 5.152259 6.030226 5.847308 4.707378 3.523097 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910544 4.235531 5.267108 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862946 3.393165 38 H 2.140307 1.080165 2.151677 3.399214 3.862516 39 H 3.862694 3.399538 2.150674 1.080278 2.141553 40 H 3.386117 3.862004 3.384216 2.136751 1.079667 41 H 8.289023 9.090331 8.710371 7.424911 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255277 11.215605 9.954350 44 H 6.706751 7.877212 8.208363 7.448716 6.200819 45 H 5.307365 6.353993 6.568910 5.799412 4.633482 46 H 6.364354 7.339644 7.212883 6.060861 4.841187 47 H 6.750108 7.894855 8.043410 7.082279 5.781795 48 H 7.781493 8.868915 8.852960 7.736338 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817199 2.425106 1.382181 0.000000 30 C 2.437705 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711138 2.385811 1.380352 32 H 5.146358 5.145824 5.725070 6.274657 6.269704 33 H 3.384829 4.294060 4.722400 4.435505 3.549188 34 H 3.181955 3.591302 4.973007 5.854832 5.615099 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235093 8.257742 9.529637 9.937888 9.111974 37 H 8.324826 9.154268 10.513481 11.134166 10.469996 38 H 10.034891 10.648215 12.030642 12.830827 12.334613 39 H 8.106732 8.179952 9.477245 10.591417 10.541765 40 H 5.850902 6.104231 7.452411 8.450287 8.274845 41 H 2.141535 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158392 43 H 3.400835 3.862819 3.371205 2.159206 1.079841 44 H 2.897038 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433382 5.669105 6.124919 5.452024 46 H 3.360028 3.612580 4.717624 5.485751 5.324491 47 H 3.996330 4.612016 5.523567 5.913404 5.448331 48 H 2.664195 3.039433 3.796020 4.215346 3.950259 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378309 5.239264 0.000000 35 H 2.802890 7.007238 4.400767 3.492132 0.000000 36 H 7.762249 9.341155 8.022041 5.255946 5.199292 37 H 9.095779 9.397612 9.049941 5.699010 6.827651 38 H 10.983214 10.334245 10.833373 7.059767 8.936284 39 H 9.382294 8.349315 9.756986 4.968025 8.038922 40 H 7.071517 7.170747 7.728560 2.697879 5.585442 41 H 3.358203 5.068164 4.992417 3.153526 4.414105 42 H 3.376697 6.959493 5.209141 6.904069 5.946091 43 H 2.129267 6.949359 3.779328 6.532674 4.528909 44 H 2.970168 5.152673 2.544661 3.532859 2.452073 45 H 4.131226 4.678888 3.707846 2.392761 3.254887 46 H 4.353083 7.437944 6.386794 2.556853 3.053972 47 H 4.501037 8.581262 6.690942 3.842502 2.509435 48 H 3.199726 7.599713 5.770386 3.655816 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.265528 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302860 4.943189 4.290755 0.000000 40 H 4.767172 4.285360 4.942160 2.466541 0.000000 41 H 8.178072 8.845881 10.140870 7.356133 5.430050 42 H 10.993069 12.212224 13.901582 11.573622 9.471836 43 H 9.607850 11.095337 13.061152 11.490817 9.186485 44 H 5.523328 6.715908 8.683766 7.987728 5.781749 45 H 4.825225 5.497318 7.203559 6.323006 4.276876 46 H 5.801271 6.804489 8.360298 6.285697 3.968396 47 H 5.430122 6.938924 8.819484 7.495909 5.128491 48 H 6.718466 8.073492 9.858026 7.989864 5.623903 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517807 0.000000 44 H 4.655005 6.243964 4.713562 0.000000 45 H 4.477671 7.181809 6.118638 1.767397 0.000000 46 H 3.373231 6.437561 6.188005 4.651098 4.329901 47 H 4.721968 6.817004 6.074849 4.767971 4.905319 48 H 3.316997 5.104606 4.705761 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389742 0.0703997 0.0657265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31062 -24.91563 -24.90085 -19.31999 -14.57170 Alpha occ. eigenvalues -- -14.50448 -14.50390 -14.48753 -14.47274 -10.40439 Alpha occ. eigenvalues -- -10.40004 -10.39656 -10.39541 -10.37448 -10.36664 Alpha occ. eigenvalues -- -10.36018 -10.36016 -10.35807 -10.35523 -10.35353 Alpha occ. eigenvalues -- -10.34724 -10.34301 -10.34055 -10.33846 -10.33778 Alpha occ. eigenvalues -- -10.33159 -10.33113 -10.32861 -10.32856 -10.32518 Alpha occ. eigenvalues -- -10.30499 -8.09820 -6.03491 -6.03142 -6.02887 Alpha occ. eigenvalues -- -1.27276 -1.26217 -1.11539 -1.07291 -1.01764 Alpha occ. eigenvalues -- -0.94321 -0.93658 -0.91021 -0.90891 -0.87541 Alpha occ. eigenvalues -- -0.85582 -0.84327 -0.82862 -0.80483 -0.79454 Alpha occ. eigenvalues -- -0.78427 -0.76794 -0.75882 -0.69980 -0.68625 Alpha occ. eigenvalues -- -0.67088 -0.65854 -0.65272 -0.64990 -0.62957 Alpha occ. eigenvalues -- -0.61815 -0.61524 -0.58568 -0.58395 -0.56765 Alpha occ. eigenvalues -- -0.56151 -0.55727 -0.54476 -0.54077 -0.52204 Alpha occ. eigenvalues -- -0.51144 -0.50503 -0.49936 -0.49239 -0.48843 Alpha occ. eigenvalues -- -0.48282 -0.48025 -0.47146 -0.46492 -0.46305 Alpha occ. eigenvalues -- -0.45660 -0.45481 -0.45096 -0.44547 -0.44255 Alpha occ. eigenvalues -- -0.43370 -0.42702 -0.42583 -0.42248 -0.40478 Alpha occ. eigenvalues -- -0.40337 -0.39705 -0.39614 -0.38858 -0.38477 Alpha occ. eigenvalues -- -0.37998 -0.37777 -0.37222 -0.36594 -0.36064 Alpha occ. eigenvalues -- -0.35342 -0.35116 -0.32040 -0.31987 -0.30688 Alpha occ. eigenvalues -- -0.30654 -0.30152 -0.29840 -0.28863 -0.28386 Alpha occ. eigenvalues -- -0.27448 -0.25965 -0.24797 Alpha virt. eigenvalues -- -0.06098 -0.02993 -0.01582 -0.00978 0.00377 Alpha virt. eigenvalues -- 0.01654 0.01789 0.03953 0.04195 0.06278 Alpha virt. eigenvalues -- 0.08710 0.09413 0.10629 0.11221 0.11387 Alpha virt. eigenvalues -- 0.12643 0.13269 0.13665 0.14163 0.14892 Alpha virt. eigenvalues -- 0.15609 0.15845 0.16461 0.16542 0.17496 Alpha virt. eigenvalues -- 0.17718 0.18136 0.18519 0.18921 0.18969 Alpha virt. eigenvalues -- 0.19296 0.19933 0.20468 0.21276 0.22086 Alpha virt. eigenvalues -- 0.23112 0.23789 0.24092 0.24375 0.25361 Alpha virt. eigenvalues -- 0.26052 0.26794 0.27879 0.28022 0.28977 Alpha virt. eigenvalues -- 0.29628 0.30174 0.31261 0.31574 0.32918 Alpha virt. eigenvalues -- 0.33497 0.33543 0.34759 0.35485 0.36951 Alpha virt. eigenvalues -- 0.37909 0.39250 0.39790 0.40909 0.41406 Alpha virt. eigenvalues -- 0.44334 0.44516 0.45585 0.45893 0.48545 Alpha virt. eigenvalues -- 0.49495 0.50189 0.50540 0.51264 0.52087 Alpha virt. eigenvalues -- 0.52214 0.52863 0.53337 0.53868 0.54404 Alpha virt. eigenvalues -- 0.54959 0.55181 0.55961 0.56456 0.56617 Alpha virt. eigenvalues -- 0.57134 0.57841 0.58053 0.58663 0.58950 Alpha virt. eigenvalues -- 0.59317 0.59390 0.59754 0.60081 0.60607 Alpha virt. eigenvalues -- 0.61057 0.61436 0.62405 0.62699 0.63142 Alpha virt. eigenvalues -- 0.63796 0.63945 0.65555 0.65972 0.66710 Alpha virt. eigenvalues -- 0.66747 0.67215 0.68032 0.68232 0.69616 Alpha virt. eigenvalues -- 0.69914 0.70468 0.71105 0.71917 0.72982 Alpha virt. eigenvalues -- 0.73462 0.74184 0.75338 0.75987 0.76814 Alpha virt. eigenvalues -- 0.77480 0.78222 0.78881 0.79054 0.79395 Alpha virt. eigenvalues -- 0.80056 0.80199 0.80343 0.81038 0.81859 Alpha virt. eigenvalues -- 0.82062 0.82643 0.82888 0.83090 0.84306 Alpha virt. eigenvalues -- 0.84694 0.85048 0.85467 0.86226 0.86611 Alpha virt. eigenvalues -- 0.86965 0.87603 0.87946 0.88202 0.89301 Alpha virt. eigenvalues -- 0.89680 0.89924 0.90290 0.90592 0.92218 Alpha virt. eigenvalues -- 0.93206 0.93957 0.94139 0.94643 0.96182 Alpha virt. eigenvalues -- 0.96544 0.96811 0.97020 0.98937 0.99641 Alpha virt. eigenvalues -- 1.00741 1.01186 1.02124 1.02529 1.03189 Alpha virt. eigenvalues -- 1.04756 1.05232 1.06260 1.08054 1.11065 Alpha virt. eigenvalues -- 1.11447 1.11794 1.13122 1.13798 1.14350 Alpha virt. eigenvalues -- 1.14718 1.15273 1.17328 1.18142 1.19437 Alpha virt. eigenvalues -- 1.20111 1.20428 1.21276 1.21971 1.22254 Alpha virt. eigenvalues -- 1.23645 1.24080 1.26029 1.26662 1.27327 Alpha virt. eigenvalues -- 1.28599 1.30135 1.31049 1.31295 1.32597 Alpha virt. eigenvalues -- 1.32986 1.34320 1.35020 1.35237 1.36404 Alpha virt. eigenvalues -- 1.37087 1.37290 1.37545 1.37841 1.38336 Alpha virt. eigenvalues -- 1.38653 1.39300 1.40331 1.40903 1.41623 Alpha virt. eigenvalues -- 1.43876 1.44001 1.44673 1.46630 1.47431 Alpha virt. eigenvalues -- 1.48359 1.49001 1.49207 1.50147 1.51105 Alpha virt. eigenvalues -- 1.52278 1.52613 1.52742 1.54445 1.55684 Alpha virt. eigenvalues -- 1.58179 1.58709 1.59680 1.61370 1.63521 Alpha virt. eigenvalues -- 1.64818 1.66180 1.66836 1.68417 1.69981 Alpha virt. eigenvalues -- 1.70636 1.74244 1.74880 1.75153 1.75503 Alpha virt. eigenvalues -- 1.76768 1.77193 1.77450 1.79381 1.79605 Alpha virt. eigenvalues -- 1.80470 1.81506 1.82044 1.82592 1.83408 Alpha virt. eigenvalues -- 1.83743 1.84980 1.85554 1.86227 1.86964 Alpha virt. eigenvalues -- 1.87846 1.87899 1.89082 1.90495 1.91477 Alpha virt. eigenvalues -- 1.92195 1.92788 1.92969 1.93426 1.93756 Alpha virt. eigenvalues -- 1.93787 1.94706 1.95169 1.95574 1.96518 Alpha virt. eigenvalues -- 1.96989 1.97616 1.97841 1.98444 1.99267 Alpha virt. eigenvalues -- 2.00088 2.01884 2.02302 2.02956 2.04553 Alpha virt. eigenvalues -- 2.05671 2.06445 2.06725 2.07321 2.08559 Alpha virt. eigenvalues -- 2.09184 2.10043 2.10909 2.11343 2.11876 Alpha virt. eigenvalues -- 2.13287 2.13393 2.14609 2.16195 2.16660 Alpha virt. eigenvalues -- 2.18135 2.18390 2.20948 2.22796 2.23481 Alpha virt. eigenvalues -- 2.24169 2.24697 2.25205 2.25874 2.26733 Alpha virt. eigenvalues -- 2.27396 2.27876 2.28545 2.29162 2.29728 Alpha virt. eigenvalues -- 2.30516 2.32025 2.32480 2.33194 2.34035 Alpha virt. eigenvalues -- 2.34948 2.35316 2.36167 2.37200 2.38037 Alpha virt. eigenvalues -- 2.39421 2.40028 2.40382 2.40826 2.41135 Alpha virt. eigenvalues -- 2.41687 2.43701 2.44140 2.44515 2.45946 Alpha virt. eigenvalues -- 2.47082 2.48473 2.48719 2.49563 2.50550 Alpha virt. eigenvalues -- 2.51268 2.51840 2.53116 2.53455 2.54557 Alpha virt. eigenvalues -- 2.55287 2.56333 2.57530 2.58144 2.58659 Alpha virt. eigenvalues -- 2.59111 2.59474 2.61766 2.62202 2.62548 Alpha virt. eigenvalues -- 2.63791 2.64112 2.64443 2.65730 2.66296 Alpha virt. eigenvalues -- 2.66606 2.68381 2.68687 2.69374 2.71099 Alpha virt. eigenvalues -- 2.71925 2.72806 2.73928 2.75185 2.76024 Alpha virt. eigenvalues -- 2.77090 2.77673 2.79899 2.81677 2.82221 Alpha virt. eigenvalues -- 2.82372 2.83246 2.84260 2.86222 2.88434 Alpha virt. eigenvalues -- 2.89753 2.90839 2.91667 2.93432 2.95645 Alpha virt. eigenvalues -- 2.97139 2.97809 3.01619 3.02894 3.05190 Alpha virt. eigenvalues -- 3.05459 3.05847 3.07300 3.08903 3.12117 Alpha virt. eigenvalues -- 3.15607 3.17324 3.18782 3.19312 3.20864 Alpha virt. eigenvalues -- 3.23348 3.25554 3.26314 3.29614 3.32865 Alpha virt. eigenvalues -- 3.36027 3.36291 3.38326 3.39474 3.45544 Alpha virt. eigenvalues -- 3.46521 3.47391 3.48077 3.49900 3.51283 Alpha virt. eigenvalues -- 3.52187 3.57214 3.60060 3.78613 3.79015 Alpha virt. eigenvalues -- 3.83089 3.94352 4.04003 4.05216 4.07387 Alpha virt. eigenvalues -- 4.09268 4.10468 4.12500 4.13226 4.13981 Alpha virt. eigenvalues -- 4.17864 4.19383 4.25241 4.26171 4.30112 Alpha virt. eigenvalues -- 4.32271 4.36545 4.40622 4.41164 4.42501 Alpha virt. eigenvalues -- 4.44760 4.47745 4.51961 4.61936 4.63387 Alpha virt. eigenvalues -- 4.68137 4.76722 4.83739 4.89680 5.31013 Alpha virt. eigenvalues -- 5.81988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.279686 -0.000068 0.000000 -0.000407 -0.000028 -0.000000 2 F -0.000068 9.123014 0.000000 0.000021 -0.001543 -0.000007 3 F 0.000000 0.000000 9.101541 0.000000 -0.000000 0.000000 4 O -0.000407 0.000021 0.000000 8.236406 -0.003153 0.004365 5 N -0.000028 -0.001543 -0.000000 -0.003153 6.722650 0.287353 6 N -0.000000 -0.000007 0.000000 0.004365 0.287353 6.790863 7 N -0.000000 0.000037 -0.000000 0.000001 -0.077694 -0.068024 8 N -0.084160 -0.000000 0.000000 -0.017268 0.000078 -0.000011 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000209 -0.112483 0.470394 11 C -0.000001 -0.000826 -0.000000 -0.000037 0.380289 -0.106234 12 C 0.001380 -0.001284 0.000000 -0.055251 0.258223 -0.051938 13 C 0.000895 0.000248 -0.000033 0.222652 -0.048642 -0.001407 14 C -0.057029 -0.007265 0.000000 -0.045849 0.003432 0.000099 15 C 0.001128 0.000025 -0.000000 -0.006081 -0.000096 0.000000 16 C 0.318515 0.000176 -0.000000 -0.009907 0.000204 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0.000000 0.000000 18 C -0.011541 -0.000180 -0.000173 -0.012691 -0.000000 -0.000000 19 C -0.000219 -0.006287 -0.006401 -0.000204 -0.000000 0.000000 20 C -0.036455 0.003043 0.003073 -0.038147 -0.000000 -0.000000 21 C 0.372322 -0.028428 0.000506 0.004850 -0.000000 -0.000000 22 C -0.031728 0.378195 0.004220 0.000502 -0.000000 -0.000000 23 C 0.003697 -0.040315 -0.040844 0.003789 -0.000000 -0.000000 24 C 0.000533 0.004186 0.379076 -0.034438 0.000000 0.000000 25 C 0.004784 0.000550 -0.028821 0.376168 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.032049 -0.000086 27 C 0.000000 -0.000000 -0.000000 0.000000 0.367247 0.005967 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.034342 -0.032107 29 C 0.000000 0.000000 0.000000 -0.000000 0.005903 0.370940 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000244 -0.031507 31 C -0.000000 -0.000000 0.000000 -0.000000 0.005162 0.003825 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001744 -0.000288 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000026 0.000000 36 H 0.002342 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.561128 -0.004880 0.000015 -0.000140 0.000000 -0.000000 38 H -0.004880 0.544835 -0.000136 0.000015 -0.000000 0.000000 39 H 0.000015 -0.000136 0.545008 -0.004762 0.000000 -0.000000 40 H -0.000140 0.000015 -0.004762 0.549343 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.533490 -0.000127 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000127 0.543138 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005508 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000022 0.000000 45 H -0.000000 0.000000 0.000000 0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000082 0.000128 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000848 -0.000745 0.000096 0.002416 -0.000238 2 F -0.000308 0.009001 0.000193 -0.000004 -0.000001 0.000006 3 F -0.000019 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 4 O 0.000000 0.003606 -0.003581 0.012239 0.000241 -0.000130 5 N 0.000000 -0.033368 -0.031118 -0.000001 0.000001 -0.000000 6 N 0.000000 0.003626 0.002473 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000265 -0.000225 0.000000 0.000000 -0.000000 8 N 0.000000 0.000240 0.003615 0.005204 -0.000345 0.000148 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000316 0.000123 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001507 0.003606 -0.000000 0.000000 0.000001 12 C 0.000003 0.367790 0.371601 0.000472 -0.000070 0.000058 13 C -0.000142 -0.030248 -0.032299 -0.007413 0.004745 -0.008565 14 C 0.000002 0.000253 -0.008278 -0.034261 -0.029523 -0.030118 15 C 0.000001 -0.000041 -0.000092 0.385719 0.383404 0.382924 16 C -0.000000 0.000904 0.004389 -0.009800 -0.003295 0.005820 17 C 0.000000 -0.000017 -0.000002 -0.000001 -0.000095 0.000002 18 C -0.000000 -0.000026 0.000923 0.000079 -0.000027 -0.000001 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000061 -0.000010 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000003 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 0.000003 -0.000008 0.000000 0.000000 26 C 0.005909 -0.006305 0.005501 -0.002240 0.000051 0.008495 27 C 0.000246 -0.000433 -0.000065 0.000665 0.000017 0.000850 28 C 0.003135 0.000005 0.000001 0.000009 0.000002 -0.000079 29 C -0.029208 -0.000011 -0.000000 -0.000000 -0.000000 -0.000006 30 C 0.365716 0.000306 0.000001 0.000003 -0.000001 -0.000078 31 C -0.029434 0.002241 0.000131 0.000024 0.000055 0.001057 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000076 0.001428 -0.000067 0.000000 0.000000 0.000000 34 H -0.000000 0.000037 0.003964 0.000317 -0.000066 -0.000035 35 H 0.000006 0.001717 0.000041 0.005039 -0.003357 -0.003422 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 0.000082 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000128 0.000004 -0.000000 42 H -0.005508 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.540310 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.543634 -0.020649 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020649 0.539797 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.563161 -0.026890 -0.026042 47 H -0.000000 -0.000008 0.000001 -0.026890 0.566446 -0.025978 48 H -0.000001 -0.000009 -0.000001 -0.026042 -0.025978 0.561383 Mulliken charges: 1 1 S 0.327386 2 F -0.309594 3 F -0.308353 4 O -0.583524 5 N -0.297274 6 N -0.286669 7 N -0.512679 8 N -0.521665 9 N -0.514079 10 C 0.204155 11 C 0.284814 12 C -0.050594 13 C 0.216493 14 C -0.143968 15 C -0.319363 16 C 0.063342 17 C -0.363484 18 C 0.263122 19 C 0.258358 20 C 0.068180 21 C -0.130701 22 C -0.090863 23 C 0.045445 24 C -0.085580 25 C -0.122557 26 C -0.012692 27 C -0.154013 28 C 0.345512 29 C -0.153792 30 C -0.150164 31 C 0.313859 32 H 0.140272 33 H 0.162468 34 H 0.343156 35 H 0.146848 36 H 0.184658 37 H 0.135375 38 H 0.148851 39 H 0.148701 40 H 0.143453 41 H 0.153691 42 H 0.146622 43 H 0.149214 44 H 0.157069 45 H 0.160866 46 H 0.133462 47 H 0.132273 48 H 0.133962 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327386 2 F -0.309594 3 F -0.308353 4 O -0.240369 5 N -0.297274 6 N -0.286669 7 N -0.512679 8 N -0.521665 9 N -0.514079 10 C 0.344427 11 C 0.447283 12 C 0.267341 13 C 0.216493 14 C 0.002880 15 C 0.080334 16 C 0.063342 17 C -0.178826 18 C 0.263122 19 C 0.258358 20 C 0.068180 21 C 0.004674 22 C 0.057987 23 C 0.045445 24 C 0.063121 25 C 0.020896 26 C -0.012692 27 C -0.000322 28 C 0.345512 29 C -0.007170 30 C -0.000950 31 C 0.313859 Electronic spatial extent (au): = 100066.1066 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6809 Y= 0.5240 Z= -1.9565 Tot= 10.8713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.6636 YY= -200.5238 ZZ= -218.8930 XY= -86.2874 XZ= -81.4756 YZ= 6.0506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6965 YY= 3.8363 ZZ= -14.5328 XY= -86.2874 XZ= -81.4756 YZ= 6.0506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -261.9799 YYY= -5209.5589 ZZZ= -3752.1807 XYY= -895.2877 XXY= -1600.6903 XXZ= -1164.5337 XZZ= -913.9043 YZZ= -1410.2917 YYZ= -1074.1295 XYZ= -503.2376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3573.7856 YYYY= -96302.4455 ZZZZ= -57142.0685 XXXY= -1822.8365 XXXZ= -2364.1945 YYYX= -10521.4909 YYYZ= -25776.2806 ZZZX= -11263.0704 ZZZY= -22256.0848 XXYY= -15250.9524 XXZZ= -10355.0040 YYZZ= -20285.9336 XXYZ= -8028.4617 YYXZ= -4440.0079 ZZXY= -4876.4410 N-N= 3.134437098781D+03 E-N=-1.047240079096D+04 KE= 1.783954810271D+03 JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 19 14:58:24 2024. Job cpu time: 2 days 7 hours 50 minutes 37.5 seconds. Elapsed time: 0 days 13 hours 59 minutes 11.8 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1